PUBLIC EXAMPLE
AqTMK
公开的 AF2-CatGraph 完整分析案例
结果文件
类别汇总
| merged_class | label | representative_structure_id | structure_ids | n_structures | is_catalytic_candidate | input_folder | input_source | graph_file | representative_pdb_path | original_classes | n_common_edges_missing | missing_common_edges | n_rare_edges_present | rare_edges_present | panel_svg | panel_png | topology_status | n_ligand_nodes | n_ligand_bond_edges | n_interaction_ligand_nodes | n_unattached_plip_ligand_nodes | unattached_plip_ligand_nodes | n_disconnected_ligand_entities | disconnected_ligand_entities | topology_message |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| class_1 | Class 1 | AqTMK_1 | AqTMK_1;AqTMK_12;AqTMK_30 | 3 | True | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_1 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_1/AqTMK_1_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_1_complex.pdb | class_1;class_2 | 0 | 1 | K143 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_1.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_1.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_2 | Class 2 | AqTMK_35 | AqTMK_35 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_35 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_3/AqTMK_35_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_35_complex.pdb | class_3 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_2.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_2.png | ok | 21 | 18 | 14 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_3 | Class 3 | AqTMK_65 | AqTMK_65 | 1 | True | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_65 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_4/AqTMK_65_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_65_complex.pdb | class_4 | 0 | 1 | K143 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_3.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_3.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_4 | Class 4 | AqTMK_8 | AqTMK_8;AqTMK_21;AqTMK_26;AqTMK_46;AqTMK_97 | 5 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_8 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_5/AqTMK_8_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_8_complex.pdb | class_5;class_8;class_12 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_4.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_4.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_5 | Class 5 | AqTMK_10 | AqTMK_10 | 1 | True | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_10 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_6/AqTMK_10_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_10_complex.pdb | class_6 | 0 | 1 | K143 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_5.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_5.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_6 | Class 6 | AqTMK_16 | AqTMK_16 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_16 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_7/AqTMK_16_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_16_complex.pdb | class_7 | 1 | S11 | Polar contact | ATP phosphate 2 unit | 2 | K143 | Polar contact | ATP phosphate 3 unit;S11 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_6.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_6.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_7 | Class 7 | AqTMK_39 | AqTMK_39 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_39 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_9/AqTMK_39_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_39_complex.pdb | class_9 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_7.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_7.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_8 | Class 8 | AqTMK_41 | AqTMK_41 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_41 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_10/AqTMK_41_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_41_complex.pdb | class_10 | 1 | R47 | Polar contact | dTMP phosphate unit | 1 | K143 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_8.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_8.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_9 | Class 9 | AqTMK_44 | AqTMK_44;AqTMK_140 | 2 | True | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_44 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_11/AqTMK_44_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_44_complex.pdb | class_11;class_16 | 0 | 1 | K143 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_9.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_9.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_10 | Class 10 | AqTMK_58 | AqTMK_58;AqTMK_60 | 2 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_58 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_13/AqTMK_58_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_58_complex.pdb | class_13 | 1 | S11 | Polar contact | ATP phosphate 2 unit | 3 | G12 | Polar contact | ATP phosphate 2–3 bridging oxygen;K143 | Polar contact | ATP phosphate 3 unit;S11 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_10.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_10.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_11 | Class 11 | AqTMK_88 | AqTMK_88 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_88 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_14/AqTMK_88_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_88_complex.pdb | class_14 | 1 | R90 | Polar contact | ATP phosphate 3 unit | 1 | K143 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_11.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_11.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_12 | Class 12 | AqTMK_37 | AqTMK_37;AqTMK_134 | 2 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_37 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_23/AqTMK_37_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_37_complex.pdb | class_15;class_23 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_12.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_12.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_13 | Class 13 | AqTMK_228 | AqTMK_228 | 1 | True | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_228 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_17/AqTMK_228_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_228_complex.pdb | class_17 | 0 | 1 | D9 | Polar contact | dTMP phosphate unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_13.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_13.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_14 | Class 14 | AqTMK_2 | AqTMK_2;AqTMK_6;AqTMK_13;AqTMK_22 | 4 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_2 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_18/AqTMK_2_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_2_complex.pdb | class_18 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_14.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_14.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_15 | Class 15 | AqTMK_9 | AqTMK_9 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_9 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_19/AqTMK_9_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_9_complex.pdb | class_19 | 1 | R47 | Polar contact | dTMP phosphate unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_15.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_15.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_16 | Class 16 | AqTMK_15 | AqTMK_15 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_15 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_20/AqTMK_15_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_15_complex.pdb | class_20 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_16.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_16.png | ok | 21 | 18 | 13 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_17 | Class 17 | AqTMK_17 | AqTMK_17 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_17 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_21/AqTMK_17_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_17_complex.pdb | class_21 | 1 | S11 | Polar contact | ATP phosphate 2 unit | 1 | S11 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_17.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_17.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_18 | Class 18 | AqTMK_28 | AqTMK_28 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_28 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_22/AqTMK_28_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_28_complex.pdb | class_22 | 1 | R47 | Polar contact | dTMP phosphate unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_18.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_18.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_19 | Class 19 | AqTMK_38 | AqTMK_38 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_38 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_24/AqTMK_38_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_38_complex.pdb | class_24 | 1 | R90 | Polar contact | ATP phosphate 3 unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_19.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_19.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_20 | Class 20 | AqTMK_77 | AqTMK_77 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_77 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_25/AqTMK_77_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_77_complex.pdb | class_25 | 2 | R47 | Polar contact | dTMP phosphate unit;R90 | Polar contact | ATP phosphate 3 unit | 1 | K143 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_20.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_20.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_21 | Class 21 | AqTMK_5 | AqTMK_5;AqTMK_14 | 2 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_5 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_26/AqTMK_5_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_5_complex.pdb | class_26;class_27 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_21.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_21.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_22 | Class 22 | AqTMK_23 | AqTMK_23 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_23 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_28/AqTMK_23_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_23_complex.pdb | class_28 | 1 | R90 | Polar contact | ATP phosphate 3 unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_22.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_22.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_23 | Class 23 | AqTMK_214 | AqTMK_214 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_214 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_29/AqTMK_214_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_214_complex.pdb | class_29 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_23.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_23.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_24 | Class 24 | AqTMK_128 | AqTMK_128;AqTMK_175;AqTMK_185;AqTMK_196;AqTMK_220;AqTMK_244;AqTMK_262 | 7 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_128 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_30/AqTMK_128_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_128_complex.pdb | class_30;class_31;class_32;class_35;class_56 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_24.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_24.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_25 | Class 25 | AqTMK_207 | AqTMK_207 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_207 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_33/AqTMK_207_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_207_complex.pdb | class_33 | 1 | R90 | Polar contact | ATP phosphate 3 unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_25.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_25.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_26 | Class 26 | AqTMK_217 | AqTMK_217 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_217 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_34/AqTMK_217_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_217_complex.pdb | class_34 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_26.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_26.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_27 | Class 27 | AqTMK_246 | AqTMK_246 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_246 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_36/AqTMK_246_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_246_complex.pdb | class_36 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_27.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_27.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_28 | Class 28 | AqTMK_261 | AqTMK_261 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_261 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_37/AqTMK_261_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_261_complex.pdb | class_37 | 1 | R47 | Polar contact | dTMP phosphate unit | 1 | D9 | Polar contact | dTMP phosphate unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_28.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_28.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_29 | Class 29 | AqTMK_281 | AqTMK_281 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_281 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_38/AqTMK_281_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_281_complex.pdb | class_38 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_29.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_29.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_30 | Class 30 | AqTMK_69 | AqTMK_69;AqTMK_287 | 2 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_69 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_39/AqTMK_69_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_69_complex.pdb | class_39 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_30.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_30.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_31 | Class 31 | AqTMK_87 | AqTMK_87;AqTMK_109;AqTMK_171;AqTMK_186;AqTMK_233;AqTMK_273 | 6 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_87 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_40/AqTMK_87_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_87_complex.pdb | class_40;class_42;class_54;class_58 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_31.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_31.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_32 | Class 32 | AqTMK_95 | AqTMK_95;AqTMK_116;AqTMK_120;AqTMK_163 | 4 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_95 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_41/AqTMK_95_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_95_complex.pdb | class_41;class_44 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_32.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_32.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_33 | Class 33 | AqTMK_111 | AqTMK_111 | 1 | True | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_111 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_43/AqTMK_111_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_111_complex.pdb | class_43 | 0 | 2 | N144 | Polar contact | ATP phosphate 3 unit;R90 | Polar contact | ATP phosphate 2 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_33.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_33.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_34 | Class 34 | AqTMK_139 | AqTMK_139 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_139 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_45/AqTMK_139_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_139_complex.pdb | class_45 | 1 | R47 | Polar contact | dTMP phosphate unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_34.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_34.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_35 | Class 35 | AqTMK_156 | AqTMK_156 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_156 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_46/AqTMK_156_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_156_complex.pdb | class_46 | 1 | D9 | Polar contact | ATP phosphate 3 unit | 1 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_35.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_35.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_36 | Class 36 | AqTMK_197 | AqTMK_197;AqTMK_229;AqTMK_257;AqTMK_311 | 4 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_197 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_47/AqTMK_197_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_197_complex.pdb | class_47;class_51;class_61 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_36.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_36.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_37 | Class 37 | AqTMK_173 | AqTMK_173;AqTMK_200;AqTMK_270;AqTMK_285;AqTMK_295 | 5 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_173 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_68/AqTMK_173_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_173_complex.pdb | class_48;class_57;class_60;class_68 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_37.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_37.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_38 | Class 38 | AqTMK_208 | AqTMK_208 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_208 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_49/AqTMK_208_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_208_complex.pdb | class_49 | 1 | D9 | Polar contact | ATP phosphate 3 unit | 2 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen;R90 | Polar contact | ATP phosphate 2 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_38.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_38.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_39 | Class 39 | AqTMK_223 | AqTMK_223 | 1 | True | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_223 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_50/AqTMK_223_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_223_complex.pdb | class_50 | 0 | 1 | D9 | Polar contact | dTMP phosphate unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_39.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_39.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_40 | Class 40 | AqTMK_230 | AqTMK_230 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_230 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_52/AqTMK_230_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_230_complex.pdb | class_52 | 1 | R90 | Polar contact | ATP phosphate 3 unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_40.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_40.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_41 | Class 41 | AqTMK_231 | AqTMK_231 | 1 | True | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_231 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_53/AqTMK_231_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_231_complex.pdb | class_53 | 0 | 1 | N144 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_41.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_41.png | ok | 21 | 18 | 12 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_42 | Class 42 | AqTMK_240 | AqTMK_240;AqTMK_259 | 2 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_240 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_73/AqTMK_240_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_240_complex.pdb | class_55;class_73 | 1 | D9 | Polar contact | ATP phosphate 3 unit | 1 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_42.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_42.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_43 | Class 43 | AqTMK_284 | AqTMK_284 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_284 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_59/AqTMK_284_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_284_complex.pdb | class_59 | 1 | R90 | Polar contact | ATP phosphate 3 unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_43.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_43.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_44 | Class 44 | AqTMK_47 | AqTMK_47;AqTMK_48;AqTMK_54;AqTMK_56;AqTMK_59;AqTMK_62;AqTMK_63;AqTMK_68;AqTMK_70;AqTMK_72;AqTMK_73;AqTMK_76;AqTMK_79;AqTMK_81;AqTMK_82;AqTMK_84;AqTMK_85;AqTMK_89;AqTMK_91;AqTMK_93;AqTMK_99;AqTMK_101;AqTMK_103;AqTMK_104;AqTMK_106;AqTMK_108;AqTMK_112;AqTMK_114;AqTMK_117;AqTMK_118;AqTMK_119;AqTMK_123;AqTMK_131;AqTMK_133;AqTMK_165;AqTMK_167;AqTMK_179;AqTMK_187;AqTMK_188;AqTMK_218;AqTMK_236;AqTMK_237;AqTMK_249;AqTMK_253;AqTMK_263;AqTMK_267;AqTMK_274;AqTMK_288;AqTMK_309 | 49 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_47 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_82/AqTMK_47_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_47_complex.pdb | class_62;class_63;class_69;class_80;class_82;class_85;class_87;class_88 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_44.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_44.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_45 | Class 45 | AqTMK_98 | AqTMK_98 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_98 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_64/AqTMK_98_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_98_complex.pdb | class_64 | 1 | T14 | Metal contact | Mg2+ ion | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_45.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_45.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_46 | Class 46 | AqTMK_149 | AqTMK_149;AqTMK_181;AqTMK_198;AqTMK_224 | 4 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_149 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_65/AqTMK_149_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_149_complex.pdb | class_65 | 1 | D9 | Polar contact | ATP phosphate 3 unit | 1 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_46.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_46.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_47 | Class 47 | AqTMK_155 | AqTMK_155 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_155 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_66/AqTMK_155_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_155_complex.pdb | class_66 | 1 | D9 | Polar contact | ATP phosphate 3 unit | 1 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_47.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_47.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_48 | Class 48 | AqTMK_45 | AqTMK_45;AqTMK_159;AqTMK_234;AqTMK_245;AqTMK_272;AqTMK_286;AqTMK_292 | 7 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_45 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_81/AqTMK_45_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_45_complex.pdb | class_67;class_72;class_77;class_81 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_48.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_48.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_49 | Class 49 | AqTMK_191 | AqTMK_191 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_191 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_70/AqTMK_191_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_191_complex.pdb | class_70 | 1 | R47 | Polar contact | dTMP phosphate unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_49.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_49.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_50 | Class 50 | AqTMK_219 | AqTMK_219 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_219 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_71/AqTMK_219_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_219_complex.pdb | class_71 | 1 | D9 | Polar contact | ATP phosphate 3 unit | 1 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_50.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_50.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_51 | Class 51 | AqTMK_242 | AqTMK_242 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_242 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_74/AqTMK_242_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_242_complex.pdb | class_74 | 2 | D9 | Polar contact | ATP phosphate 3 unit;R47 | Polar contact | dTMP phosphate unit | 1 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_51.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_51.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_52 | Class 52 | AqTMK_275 | AqTMK_275 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_275 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_75/AqTMK_275_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_275_complex.pdb | class_75 | 1 | R90 | Polar contact | ATP phosphate 3 unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_52.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_52.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_53 | Class 53 | AqTMK_279 | AqTMK_279 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_279 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_76/AqTMK_279_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_279_complex.pdb | class_76 | 2 | D9 | Polar contact | ATP phosphate 3 unit;R47 | Polar contact | dTMP phosphate unit | 2 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen;D9 | Polar contact | dTMP phosphate unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_53.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_53.png | ok | 21 | 18 | 11 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_54 | Class 54 | AqTMK_195 | AqTMK_195;AqTMK_290 | 2 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_195 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_91/AqTMK_195_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_195_complex.pdb | class_78;class_91 | 1 | R47 | Polar contact | dTMP phosphate unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_54.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_54.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_55 | Class 55 | AqTMK_277 | AqTMK_277;AqTMK_299;AqTMK_300 | 3 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_277 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_95/AqTMK_277_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_277_complex.pdb | class_79;class_95 | 1 | R47 | Polar contact | dTMP phosphate unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_55.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_55.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_56 | Class 56 | AqTMK_33 | AqTMK_33;AqTMK_49;AqTMK_50;AqTMK_53;AqTMK_66;AqTMK_92;AqTMK_102;AqTMK_124;AqTMK_172 | 9 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_33 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_96/AqTMK_33_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_33_complex.pdb | class_83;class_96;class_98 | 1 | T14 | Metal contact | Mg2+ ion | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_56.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_56.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_57 | Class 57 | AqTMK_57 | AqTMK_57;AqTMK_94;AqTMK_122;AqTMK_132;AqTMK_201 | 5 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_57 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_84/AqTMK_57_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_57_complex.pdb | class_84 | 1 | D9 | Polar contact | ATP phosphate 3 unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_57.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_57.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_58 | Class 58 | AqTMK_110 | AqTMK_110 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_110 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_86/AqTMK_110_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_110_complex.pdb | class_86 | 1 | G10 | Polar contact | ATP phosphate 2–3 bridging oxygen | 1 | G10 | Polar contact | ATP phosphate 3 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_58.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_58.png | ok | 21 | 18 | 8 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_59 | Class 59 | AqTMK_178 | AqTMK_178 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_178 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_89/AqTMK_178_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_178_complex.pdb | class_89 | 2 | D9 | Polar contact | ATP phosphate 3 unit;T14 | Metal contact | Mg2+ ion | 2 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen;R90 | Polar contact | ATP phosphate 2 unit | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_59.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_59.png | ok | 21 | 18 | 7 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_60 | Class 60 | AqTMK_184 | AqTMK_184 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_184 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_90/AqTMK_184_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_184_complex.pdb | class_90 | 1 | T14 | Metal contact | Mg2+ ion | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_60.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_60.png | ok | 21 | 18 | 8 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_61 | Class 61 | AqTMK_211 | AqTMK_211 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_211 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_92/AqTMK_211_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_211_complex.pdb | class_92 | 2 | D9 | Polar contact | ATP phosphate 3 unit;R90 | Polar contact | ATP phosphate 3 unit | 1 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_61.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_61.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_62 | Class 62 | AqTMK_238 | AqTMK_238 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_238 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_93/AqTMK_238_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_238_complex.pdb | class_93 | 1 | R90 | Polar contact | ATP phosphate 3 unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_62.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_62.png | ok | 21 | 18 | 10 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_63 | Class 63 | AqTMK_276 | AqTMK_276 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_276 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_94/AqTMK_276_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_276_complex.pdb | class_94 | 2 | R90 | Polar contact | ATP phosphate 3 unit;R90 | Polar contact | dTMP phosphate unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_63.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_63.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_64 | Class 64 | AqTMK_43 | AqTMK_43 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_43 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_97/AqTMK_43_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_43_complex.pdb | class_97 | 2 | S11 | Polar contact | ATP phosphate 2 unit;T14 | Metal contact | Mg2+ ion | 1 | S11 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_64.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_64.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_65 | Class 65 | AqTMK_153 | AqTMK_153;AqTMK_264 | 2 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_153 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_99/AqTMK_153_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_153_complex.pdb | class_99 | 2 | D9 | Polar contact | ATP phosphate 3 unit;T14 | Metal contact | Mg2+ ion | 1 | D9 | Polar contact | ATP phosphate 2–3 bridging oxygen | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_65.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_65.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_66 | Class 66 | AqTMK_193 | AqTMK_193 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_193 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_100/AqTMK_193_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_193_complex.pdb | class_100 | 2 | D9 | Polar contact | ATP phosphate 3 unit;R47 | Polar contact | dTMP phosphate unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_66.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_66.png | ok | 21 | 18 | 9 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_67 | Class 67 | AqTMK_121 | AqTMK_121 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/05_plip_interaction_graphs/plip_outputs/AqTMK_121 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/07_ged_classification/classes/class_101/AqTMK_121_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/02_template_guided_docking/complexes/AqTMK_121_complex.pdb | class_101 | 2 | R47 | Polar contact | dTMP phosphate unit;T14 | Metal contact | Mg2+ ion | 0 | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_67.svg | /home/wms/AF2-test/AF2-CatGraph/results/AqTMK/09_class_visualization/figures/class_panels/AqTMK_class_67.png | ok | 21 | 18 | 8 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. |