# By using this file you agree to the legally binding terms of use found at # https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. # To request access to the AlphaFold 3 model parameters, follow the process set # out at https://github.com/google-deepmind/alphafold3. You may only use these if # received directly from Google. Use is subject to terms of use available at # https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. data_spkb24791 # _entry.id spkb24791 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Google DeepMind" 1 "Isomorphic Labs" 2 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_smiles _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 630 _citation.page_first 493 _citation.page_last 500 _citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w _citation.pdbx_database_id_PubMed 38718835 _citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" _citation.year 2024 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary "Google DeepMind" 1 primary "Isomorphic Labs" 2 # _entity.id 1 _entity.pdbx_description . _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n HIS 2 1 n VAL 3 1 n SER 4 1 n THR 5 1 n LEU 6 1 n LEU 7 1 n VAL 8 1 n ALA 9 1 n VAL 10 1 n LEU 11 1 n LEU 12 1 n PRO 13 1 n LEU 14 1 n ALA 15 1 n LEU 16 1 n SER 17 # _ma_data.content_type "model coordinates" _ma_data.id 1 _ma_data.name Model # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.0 @ 2025-07-05 19:05:06)" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 93.47 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 84.54 1 1 A HIS 2 2 84.62 1 2 A VAL 3 2 93.16 1 3 A SER 4 2 93.25 1 4 A THR 5 2 94.60 1 5 A LEU 6 2 94.02 1 6 A LEU 7 2 93.74 1 7 A VAL 8 2 96.82 1 8 A ALA 9 2 97.29 1 9 A VAL 10 2 96.69 1 10 A LEU 11 2 95.91 1 11 A LEU 12 2 94.93 1 12 A PRO 13 2 97.11 1 13 A LEU 14 2 95.53 1 14 A ALA 15 2 97.67 1 15 A LEU 16 2 94.98 1 16 A SER 17 2 90.18 1 17 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin . # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.url ;Non-commercial use only, by using this file you agree to the terms of use found at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. To request access to the AlphaFold 3 model parameters, follow the process set out at https://github.com/google-deepmind/alphafold3. You may only use these if received directly from Google. Use is subject to terms of use available at https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. ; 1 license https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md ;AlphaFold 3 and its output are not intended for, have not been validated for, and are not approved for clinical use. They are provided "as-is" without any warranty of any kind, whether expressed or implied. No warranty is given that use shall not infringe the rights of any third party. ; 2 disclaimer ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . 1 A 1 A 2 1 n HIS . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n SER . 17 A 17 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (9ceee3b5f7825b611ab42eaad843248507ced2da1e745fa3b3d93c6c4ad3ca74)" # _struct_asym.entity_id 1 _struct_asym.id A # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? -8.242 5.607 11.759 1.00 90.32 1 A 1 ATOM 2 C CA . MET A 1 1 ? -8.726 6.792 11.028 1.00 91.70 1 A 1 ATOM 3 C C . MET A 1 1 ? -8.383 6.690 9.539 1.00 92.39 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.162 7.120 8.689 1.00 90.14 1 A 1 ATOM 5 C CB . MET A 1 1 ? -8.121 8.066 11.629 1.00 87.64 1 A 1 ATOM 6 C CG . MET A 1 1 ? -8.725 8.409 12.996 1.00 81.28 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.684 9.506 13.968 1.00 76.78 1 A 1 ATOM 8 C CE . MET A 1 1 ? -8.644 9.616 15.470 1.00 66.08 1 A 1 ATOM 9 N N . HIS A 1 2 ? -7.231 6.132 9.227 1.00 90.57 2 A 1 ATOM 10 C CA . HIS A 1 2 ? -6.819 5.938 7.838 1.00 92.07 2 A 1 ATOM 11 C C . HIS A 1 2 ? -6.416 4.483 7.590 1.00 93.31 2 A 1 ATOM 12 O O . HIS A 1 2 ? -5.272 4.183 7.250 1.00 91.90 2 A 1 ATOM 13 C CB . HIS A 1 2 ? -5.654 6.873 7.502 1.00 89.57 2 A 1 ATOM 14 C CG . HIS A 1 2 ? -6.050 8.316 7.408 1.00 84.31 2 A 1 ATOM 15 N ND1 . HIS A 1 2 ? -5.847 9.221 8.420 1.00 76.94 2 A 1 ATOM 16 C CD2 . HIS A 1 2 ? -6.636 8.999 6.397 1.00 74.68 2 A 1 ATOM 17 C CE1 . HIS A 1 2 ? -6.300 10.405 8.035 1.00 76.16 2 A 1 ATOM 18 N NE2 . HIS A 1 2 ? -6.781 10.301 6.801 1.00 76.67 2 A 1 ATOM 19 N N . VAL A 1 3 ? -7.367 3.587 7.767 1.00 94.62 3 A 1 ATOM 20 C CA . VAL A 1 3 ? -7.126 2.153 7.594 1.00 95.18 3 A 1 ATOM 21 C C . VAL A 1 3 ? -6.814 1.823 6.135 1.00 95.85 3 A 1 ATOM 22 O O . VAL A 1 3 ? -5.935 1.008 5.845 1.00 94.88 3 A 1 ATOM 23 C CB . VAL A 1 3 ? -8.336 1.328 8.085 1.00 93.71 3 A 1 ATOM 24 C CG1 . VAL A 1 3 ? -8.046 -0.160 7.992 1.00 88.95 3 A 1 ATOM 25 C CG2 . VAL A 1 3 ? -8.695 1.695 9.520 1.00 88.95 3 A 1 ATOM 26 N N . SER A 1 4 ? -7.523 2.471 5.216 1.00 94.88 4 A 1 ATOM 27 C CA . SER A 1 4 ? -7.326 2.255 3.785 1.00 95.38 4 A 1 ATOM 28 C C . SER A 1 4 ? -5.935 2.699 3.346 1.00 96.05 4 A 1 ATOM 29 O O . SER A 1 4 ? -5.290 2.034 2.536 1.00 95.13 4 A 1 ATOM 30 C CB . SER A 1 4 ? -8.390 3.007 2.989 1.00 93.82 4 A 1 ATOM 31 O OG . SER A 1 4 ? -9.688 2.650 3.415 1.00 84.26 4 A 1 ATOM 32 N N . THR A 1 5 ? -5.472 3.820 3.879 1.00 95.96 5 A 1 ATOM 33 C CA . THR A 1 5 ? -4.155 4.362 3.551 1.00 96.44 5 A 1 ATOM 34 C C . THR A 1 5 ? -3.050 3.415 4.011 1.00 96.88 5 A 1 ATOM 35 O O . THR A 1 5 ? -2.049 3.233 3.316 1.00 96.16 5 A 1 ATOM 36 C CB . THR A 1 5 ? -3.957 5.740 4.200 1.00 95.63 5 A 1 ATOM 37 O OG1 . THR A 1 5 ? -5.097 6.559 3.955 1.00 91.11 5 A 1 ATOM 38 C CG2 . THR A 1 5 ? -2.724 6.437 3.650 1.00 90.00 5 A 1 ATOM 39 N N . LEU A 1 6 ? -3.233 2.813 5.175 1.00 96.63 6 A 1 ATOM 40 C CA . LEU A 1 6 ? -2.261 1.872 5.722 1.00 96.45 6 A 1 ATOM 41 C C . LEU A 1 6 ? -2.150 0.633 4.838 1.00 96.85 6 A 1 ATOM 42 O O . LEU A 1 6 ? -1.051 0.137 4.589 1.00 96.21 6 A 1 ATOM 43 C CB . LEU A 1 6 ? -2.664 1.473 7.147 1.00 96.19 6 A 1 ATOM 44 C CG . LEU A 1 6 ? -1.791 2.071 8.250 1.00 91.29 6 A 1 ATOM 45 C CD1 . LEU A 1 6 ? -2.530 2.068 9.581 1.00 89.29 6 A 1 ATOM 46 C CD2 . LEU A 1 6 ? -0.488 1.297 8.375 1.00 89.25 6 A 1 ATOM 47 N N . LEU A 1 7 ? -3.283 0.150 4.353 1.00 96.26 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -3.315 -1.017 3.479 1.00 96.38 7 A 1 ATOM 49 C C . LEU A 1 7 ? -2.576 -0.751 2.173 1.00 96.84 7 A 1 ATOM 50 O O . LEU A 1 7 ? -1.814 -1.597 1.700 1.00 96.71 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -4.767 -1.407 3.193 1.00 95.94 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -5.361 -2.394 4.197 1.00 90.02 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -6.873 -2.351 4.164 1.00 88.77 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -4.865 -3.806 3.889 1.00 88.97 7 A 1 ATOM 55 N N . VAL A 1 8 ? -2.794 0.423 1.598 1.00 97.46 8 A 1 ATOM 56 C CA . VAL A 1 8 ? -2.139 0.812 0.351 1.00 97.48 8 A 1 ATOM 57 C C . VAL A 1 8 ? -0.640 0.979 0.564 1.00 97.78 8 A 1 ATOM 58 O O . VAL A 1 8 ? 0.164 0.618 -0.300 1.00 97.50 8 A 1 ATOM 59 C CB . VAL A 1 8 ? -2.744 2.114 -0.209 1.00 96.90 8 A 1 ATOM 60 C CG1 . VAL A 1 8 ? -2.019 2.558 -1.473 1.00 95.45 8 A 1 ATOM 61 C CG2 . VAL A 1 8 ? -4.224 1.932 -0.497 1.00 95.20 8 A 1 ATOM 62 N N . ALA A 1 9 ? -0.262 1.524 1.710 1.00 97.36 9 A 1 ATOM 63 C CA . ALA A 1 9 ? 1.138 1.747 2.048 1.00 97.44 9 A 1 ATOM 64 C C . ALA A 1 9 ? 1.904 0.429 2.153 1.00 97.78 9 A 1 ATOM 65 O O . ALA A 1 9 ? 3.098 0.375 1.863 1.00 96.97 9 A 1 ATOM 66 C CB . ALA A 1 9 ? 1.242 2.528 3.353 1.00 96.91 9 A 1 ATOM 67 N N . VAL A 1 10 ? 1.220 -0.631 2.564 1.00 97.60 10 A 1 ATOM 68 C CA . VAL A 1 10 ? 1.831 -1.952 2.693 1.00 97.56 10 A 1 ATOM 69 C C . VAL A 1 10 ? 1.816 -2.695 1.361 1.00 97.91 10 A 1 ATOM 70 O O . VAL A 1 10 ? 2.744 -3.447 1.051 1.00 97.30 10 A 1 ATOM 71 C CB . VAL A 1 10 ? 1.111 -2.782 3.777 1.00 96.97 10 A 1 ATOM 72 C CG1 . VAL A 1 10 ? 1.705 -4.182 3.887 1.00 94.98 10 A 1 ATOM 73 C CG2 . VAL A 1 10 ? 1.195 -2.085 5.126 1.00 94.50 10 A 1 ATOM 74 N N . LEU A 1 11 ? 0.771 -2.475 0.576 1.00 97.26 11 A 1 ATOM 75 C CA . LEU A 1 11 ? 0.629 -3.137 -0.716 1.00 97.29 11 A 1 ATOM 76 C C . LEU A 1 11 ? 1.628 -2.611 -1.740 1.00 97.55 11 A 1 ATOM 77 O O . LEU A 1 11 ? 2.110 -3.374 -2.582 1.00 96.84 11 A 1 ATOM 78 C CB . LEU A 1 11 ? -0.796 -2.954 -1.244 1.00 96.91 11 A 1 ATOM 79 C CG . LEU A 1 11 ? -1.840 -3.870 -0.593 1.00 95.29 11 A 1 ATOM 80 C CD1 . LEU A 1 11 ? -3.237 -3.322 -0.799 1.00 93.45 11 A 1 ATOM 81 C CD2 . LEU A 1 11 ? -1.737 -5.278 -1.169 1.00 92.73 11 A 1 ATOM 82 N N . LEU A 1 12 ? 1.932 -1.315 -1.673 1.00 97.49 12 A 1 ATOM 83 C CA . LEU A 1 12 ? 2.872 -0.687 -2.598 1.00 97.28 12 A 1 ATOM 84 C C . LEU A 1 12 ? 4.256 -1.341 -2.550 1.00 97.64 12 A 1 ATOM 85 O O . LEU A 1 12 ? 4.754 -1.797 -3.583 1.00 97.30 12 A 1 ATOM 86 C CB . LEU A 1 12 ? 2.977 0.815 -2.309 1.00 96.59 12 A 1 ATOM 87 C CG . LEU A 1 12 ? 3.562 1.637 -3.455 1.00 91.83 12 A 1 ATOM 88 C CD1 . LEU A 1 12 ? 2.478 1.985 -4.466 1.00 90.60 12 A 1 ATOM 89 C CD2 . LEU A 1 12 ? 4.209 2.900 -2.923 1.00 90.71 12 A 1 ATOM 90 N N . PRO A 1 13 ? 4.899 -1.396 -1.374 1.00 97.63 13 A 1 ATOM 91 C CA . PRO A 1 13 ? 6.227 -2.009 -1.258 1.00 97.38 13 A 1 ATOM 92 C C . PRO A 1 13 ? 6.197 -3.516 -1.469 1.00 97.67 13 A 1 ATOM 93 O O . PRO A 1 13 ? 7.174 -4.100 -1.932 1.00 97.01 13 A 1 ATOM 94 C CB . PRO A 1 13 ? 6.660 -1.668 0.172 1.00 96.62 13 A 1 ATOM 95 C CG . PRO A 1 13 ? 5.397 -1.443 0.911 1.00 96.05 13 A 1 ATOM 96 C CD . PRO A 1 13 ? 4.442 -0.849 -0.095 1.00 97.39 13 A 1 ATOM 97 N N . LEU A 1 14 ? 5.086 -4.150 -1.146 1.00 97.66 14 A 1 ATOM 98 C CA . LEU A 1 14 ? 4.922 -5.587 -1.321 1.00 97.44 14 A 1 ATOM 99 C C . LEU A 1 14 ? 4.920 -5.956 -2.799 1.00 97.69 14 A 1 ATOM 100 O O . LEU A 1 14 ? 5.496 -6.973 -3.198 1.00 97.01 14 A 1 ATOM 101 C CB . LEU A 1 14 ? 3.623 -6.048 -0.650 1.00 96.76 14 A 1 ATOM 102 C CG . LEU A 1 14 ? 3.777 -7.276 0.240 1.00 93.92 14 A 1 ATOM 103 C CD1 . LEU A 1 14 ? 2.707 -7.299 1.317 1.00 92.11 14 A 1 ATOM 104 C CD2 . LEU A 1 14 ? 3.728 -8.550 -0.574 1.00 91.69 14 A 1 ATOM 105 N N . ALA A 1 15 ? 4.275 -5.118 -3.615 1.00 97.98 15 A 1 ATOM 106 C CA . ALA A 1 15 ? 4.205 -5.343 -5.055 1.00 97.88 15 A 1 ATOM 107 C C . ALA A 1 15 ? 5.547 -5.070 -5.731 1.00 97.98 15 A 1 ATOM 108 O O . ALA A 1 15 ? 5.882 -5.706 -6.733 1.00 97.19 15 A 1 ATOM 109 C CB . ALA A 1 15 ? 3.116 -4.460 -5.663 1.00 97.31 15 A 1 ATOM 110 N N . LEU A 1 16 ? 6.304 -4.115 -5.194 1.00 97.69 16 A 1 ATOM 111 C CA . LEU A 1 16 ? 7.612 -3.760 -5.735 1.00 97.16 16 A 1 ATOM 112 C C . LEU A 1 16 ? 8.677 -4.774 -5.345 1.00 97.06 16 A 1 ATOM 113 O O . LEU A 1 16 ? 9.591 -5.056 -6.128 1.00 95.97 16 A 1 ATOM 114 C CB . LEU A 1 16 ? 8.014 -2.365 -5.254 1.00 96.30 16 A 1 ATOM 115 C CG . LEU A 1 16 ? 7.480 -1.220 -6.108 1.00 94.22 16 A 1 ATOM 116 C CD1 . LEU A 1 16 ? 7.427 0.073 -5.317 1.00 91.53 16 A 1 ATOM 117 C CD2 . LEU A 1 16 ? 8.349 -1.050 -7.348 1.00 89.94 16 A 1 ATOM 118 N N . SER A 1 17 ? 8.556 -5.315 -4.155 1.00 95.87 17 A 1 ATOM 119 C CA . SER A 1 17 ? 9.512 -6.284 -3.621 1.00 94.47 17 A 1 ATOM 120 C C . SER A 1 17 ? 8.979 -7.703 -3.721 1.00 92.20 17 A 1 ATOM 121 O O . SER A 1 17 ? 8.041 -8.044 -2.986 1.00 88.45 17 A 1 ATOM 122 C CB . SER A 1 17 ? 9.832 -5.955 -2.170 1.00 91.23 17 A 1 ATOM 123 O OG . SER A 1 17 ? 10.338 -4.642 -2.056 1.00 84.68 17 A 1 ATOM 124 O OXT . SER A 1 17 ? 9.497 -8.480 -4.542 1.00 84.34 17 A 1 #