PUBLIC EXAMPLE
GAC
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 | GAC_1 | GAC_1 | 1 | True | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_1 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_1/GAC_1_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_1_complex.pdb | class_1 | 0 | 2 | F247 | Hydrophobic contact | Aliphatic carbon unit;Y178 | Polar contact | N2 site | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_1.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_1.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_2 | Class 2 | GAC_3 | GAC_3;GAC_6;GAC_14;GAC_17;GAC_36;GAC_38;GAC_103;GAC_112;GAC_117;GAC_139;GAC_237 | 11 | True | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_3 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_2/GAC_3_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_3_complex.pdb | class_2 | 0 | 1 | Y178 | Polar contact | N2 site | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_2.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_2.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_3 | Class 3 | GAC_4 | GAC_4;GAC_60;GAC_205;GAC_253 | 4 | True | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_4 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_3/GAC_4_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_4_complex.pdb | class_3 | 0 | 1 | F247 | Hydrophobic contact | Aliphatic carbon unit | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_3.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_3.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_4 | Class 4 | GAC_105 | GAC_105;GAC_128;GAC_129;GAC_171;GAC_179;GAC_254 | 6 | True | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_105 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_4/GAC_105_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_105_complex.pdb | class_4 | 0 | 1 | C347 | Polar contact | N2 site | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_4.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_4.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_5 | Class 5 | GAC_181 | GAC_181 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_181 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_5/GAC_181_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_181_complex.pdb | class_5 | 1 | Y395 | Polar contact | O1 site | 2 | C347 | Polar contact | Carboxylate oxygen unit;F247 | Hydrophobic contact | Aliphatic carbon unit | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_5.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_5.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_6 | Class 6 | GAC_2 | GAC_2;GAC_5;GAC_7;GAC_8;GAC_10;GAC_12;GAC_15;GAC_16;GAC_18;GAC_19;GAC_20;GAC_21;GAC_24;GAC_25;GAC_26;GAC_27;GAC_29;GAC_31;GAC_32;GAC_33;GAC_34;GAC_35;GAC_37;GAC_39;GAC_40;GAC_41;GAC_42;GAC_45;GAC_46;GAC_47;GAC_48;GAC_49;GAC_50;GAC_51;GAC_52;GAC_53;GAC_54;GAC_55;GAC_57;GAC_58;GAC_61;GAC_62;GAC_63;GAC_65;GAC_66;GAC_67;GAC_69;GAC_70;GAC_71;GAC_72;GAC_73;GAC_74;GAC_75;GAC_76;GAC_77;GAC_78;GAC_79;GAC_80;GAC_81;GAC_88;GAC_89;GAC_91;GAC_92;GAC_93;GAC_94;GAC_97;GAC_98;GAC_99;GAC_100;GAC_102;GAC_104;GAC_109;GAC_111;GAC_113;GAC_114;GAC_116;GAC_118;GAC_119;GAC_120;GAC_123;GAC_124;GAC_130;GAC_131;GAC_132;GAC_133;GAC_134;GAC_135;GAC_137;GAC_144;GAC_145;GAC_147;GAC_149;GAC_150;GAC_151;GAC_152;GAC_153;GAC_154;GAC_155;GAC_156;GAC_159;GAC_164;GAC_166;GAC_167;GAC_168;GAC_170;GAC_172;GAC_175;GAC_182;GAC_183;GAC_187;GAC_189;GAC_190;GAC_191;GAC_192;GAC_193;GAC_199;GAC_200;GAC_201;GAC_206;GAC_207;GAC_209;GAC_210;GAC_211;GAC_214;GAC_215;GAC_217;GAC_218;GAC_219;GAC_220;GAC_221;GAC_222;GAC_223;GAC_227;GAC_228;GAC_233;GAC_234;GAC_236;GAC_242;GAC_258;GAC_260 | 140 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_2 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_6/GAC_2_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_2_complex.pdb | class_6 | 0 | 0 | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_6.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_6.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||||
| class_7 | Class 7 | GAC_11 | GAC_11;GAC_28;GAC_87;GAC_101;GAC_108;GAC_163;GAC_174;GAC_208;GAC_212;GAC_239;GAC_246 | 11 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_11 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_7/GAC_11_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_11_complex.pdb | class_7 | 1 | E310 | Polar contact | N2 site | 1 | Q214 | Polar contact | N2 site | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_7.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_7.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_8 | Class 8 | GAC_22 | GAC_22;GAC_195 | 2 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_22 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_8/GAC_22_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_22_complex.pdb | class_8 | 1 | Y395 | Polar contact | O1 site | 1 | Y178 | Polar contact | N2 site | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_8.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_8.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_9 | Class 9 | GAC_106 | GAC_106 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_106 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_9/GAC_106_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_106_complex.pdb | class_9 | 1 | Y395 | Polar contact | O1 site | 1 | F247 | Hydrophobic contact | Aliphatic carbon unit | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_9.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_9.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_10 | Class 10 | GAC_204 | GAC_204 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_204 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_10/GAC_204_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_204_complex.pdb | class_10 | 1 | N264 | Polar contact | Carboxylate oxygen unit | 1 | C347 | Polar contact | N2 site | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_10.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_10.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | ||
| class_11 | Class 11 | GAC_9 | GAC_9;GAC_13;GAC_59;GAC_64;GAC_68;GAC_82;GAC_85;GAC_86;GAC_95;GAC_110;GAC_121;GAC_136;GAC_146;GAC_148;GAC_178;GAC_184;GAC_186;GAC_197;GAC_224;GAC_225;GAC_238;GAC_244;GAC_247 | 23 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_9 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_11/GAC_9_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_9_complex.pdb | class_11 | 1 | Y395 | Polar contact | O1 site | 0 | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_11.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_11.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_12 | Class 12 | GAC_141 | GAC_141;GAC_142;GAC_162;GAC_194;GAC_202;GAC_226 | 6 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_141 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_12/GAC_141_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_141_complex.pdb | class_12 | 1 | N264 | Polar contact | Carboxylate oxygen unit | 0 | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_12.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_12.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. | |||
| class_13 | Class 13 | GAC_229 | GAC_229 | 1 | False | /home/wms/AF2-test/AF2-CatGraph/results/GAC/05_plip_interaction_graphs/plip_outputs/GAC_229 | step06_plip_folder | /home/wms/AF2-test/AF2-CatGraph/results/GAC/07_ged_classification/classes/class_13/GAC_229_final.txt | /home/wms/AF2-test/AF2-CatGraph/results/GAC/02_template_guided_docking/complexes/GAC_229_complex.pdb | class_13 | 2 | N264 | Polar contact | Carboxylate oxygen unit;Y395 | Polar contact | O1 site | 1 | C347 | Polar contact | N2 site | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_13.svg | /home/wms/AF2-test/AF2-CatGraph/results/GAC/09_class_visualization/figures/class_panels/GAC_class_13.png | ok | 10 | 9 | 6 | 0 | 0 | All PLIP ligand endpoints are attached to their within-entity covalent topology. |