# 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_spkb36801 # _entry.id spkb36801 # 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 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([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 PHE 2 1 n SER 3 1 n ARG 4 1 n VAL 5 1 n PHE 6 1 n ALA 7 1 n VAL 8 1 n ALA 9 1 n SER 10 1 n LEU 11 1 n ALA 12 1 n ALA 13 1 n LEU 14 1 n ALA 15 1 n LEU 16 1 n ALA 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 @ 2025-07-02 19:47:24)" _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 94.87 _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 89.20 1 1 A PHE 2 2 92.34 1 2 A SER 3 2 96.29 1 3 A ARG 4 2 92.21 1 4 A VAL 5 2 97.30 1 5 A PHE 6 2 94.61 1 6 A ALA 7 2 98.17 1 7 A VAL 8 2 97.64 1 8 A ALA 9 2 98.07 1 9 A SER 10 2 96.90 1 10 A LEU 11 2 96.33 1 11 A ALA 12 2 98.05 1 12 A ALA 13 2 98.13 1 13 A LEU 14 2 94.85 1 14 A ALA 15 2 97.31 1 15 A LEU 16 2 93.16 1 16 A ALA 17 2 90.47 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 PHE . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n ALA . 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 ALA . 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 ? -11.071 0.578 9.042 1.00 90.28 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.721 0.537 7.612 1.00 93.61 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.286 0.042 7.422 1.00 95.63 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.390 0.815 7.080 1.00 94.46 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.874 1.931 7.004 1.00 89.47 1 A 1 ATOM 6 C CG . MET A 1 1 ? -12.301 2.446 7.081 1.00 85.65 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.349 4.237 7.225 1.00 86.31 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.018 4.480 7.797 1.00 78.19 1 A 1 ATOM 9 N N . PHE A 1 2 ? -9.081 -1.241 7.655 1.00 94.35 2 A 1 ATOM 10 C CA . PHE A 1 2 ? -7.757 -1.839 7.536 1.00 95.81 2 A 1 ATOM 11 C C . PHE A 1 2 ? -7.403 -2.123 6.083 1.00 97.18 2 A 1 ATOM 12 O O . PHE A 1 2 ? -6.258 -1.946 5.668 1.00 96.36 2 A 1 ATOM 13 C CB . PHE A 1 2 ? -7.699 -3.129 8.352 1.00 94.69 2 A 1 ATOM 14 C CG . PHE A 1 2 ? -6.869 -3.000 9.596 1.00 92.50 2 A 1 ATOM 15 C CD1 . PHE A 1 2 ? -7.313 -2.248 10.670 1.00 90.00 2 A 1 ATOM 16 C CD2 . PHE A 1 2 ? -5.643 -3.634 9.683 1.00 90.09 2 A 1 ATOM 17 C CE1 . PHE A 1 2 ? -6.549 -2.123 11.819 1.00 88.91 2 A 1 ATOM 18 C CE2 . PHE A 1 2 ? -4.871 -3.517 10.826 1.00 88.09 2 A 1 ATOM 19 C CZ . PHE A 1 2 ? -5.325 -2.760 11.899 1.00 87.71 2 A 1 ATOM 20 N N . SER A 1 3 ? -8.389 -2.555 5.315 1.00 97.34 3 A 1 ATOM 21 C CA . SER A 1 3 ? -8.183 -2.862 3.900 1.00 97.73 3 A 1 ATOM 22 C C . SER A 1 3 ? -7.714 -1.632 3.131 1.00 98.18 3 A 1 ATOM 23 O O . SER A 1 3 ? -6.930 -1.728 2.189 1.00 97.37 3 A 1 ATOM 24 C CB . SER A 1 3 ? -9.468 -3.406 3.283 1.00 96.63 3 A 1 ATOM 25 O OG . SER A 1 3 ? -9.675 -4.755 3.650 1.00 90.47 3 A 1 ATOM 26 N N . ARG A 1 4 ? -8.193 -0.476 3.550 1.00 97.54 4 A 1 ATOM 27 C CA . ARG A 1 4 ? -7.815 0.783 2.909 1.00 98.02 4 A 1 ATOM 28 C C . ARG A 1 4 ? -6.352 1.109 3.176 1.00 98.37 4 A 1 ATOM 29 O O . ARG A 1 4 ? -5.624 1.513 2.269 1.00 98.05 4 A 1 ATOM 30 C CB . ARG A 1 4 ? -8.701 1.925 3.416 1.00 97.57 4 A 1 ATOM 31 C CG . ARG A 1 4 ? -9.841 2.253 2.466 1.00 94.34 4 A 1 ATOM 32 C CD . ARG A 1 4 ? -10.619 3.470 2.942 1.00 92.15 4 A 1 ATOM 33 N NE . ARG A 1 4 ? -11.337 4.115 1.846 1.00 88.88 4 A 1 ATOM 34 C CZ . ARG A 1 4 ? -12.024 5.249 1.962 1.00 87.48 4 A 1 ATOM 35 N NH1 . ARG A 1 4 ? -12.110 5.864 3.132 1.00 80.62 4 A 1 ATOM 36 N NH2 . ARG A 1 4 ? -12.629 5.770 0.902 1.00 81.24 4 A 1 ATOM 37 N N . VAL A 1 5 ? -5.935 0.934 4.426 1.00 97.92 5 A 1 ATOM 38 C CA . VAL A 1 5 ? -4.556 1.213 4.819 1.00 98.08 5 A 1 ATOM 39 C C . VAL A 1 5 ? -3.591 0.288 4.086 1.00 98.27 5 A 1 ATOM 40 O O . VAL A 1 5 ? -2.551 0.725 3.588 1.00 98.03 5 A 1 ATOM 41 C CB . VAL A 1 5 ? -4.374 1.070 6.340 1.00 97.70 5 A 1 ATOM 42 C CG1 . VAL A 1 5 ? -2.945 1.388 6.745 1.00 95.60 5 A 1 ATOM 43 C CG2 . VAL A 1 5 ? -5.345 1.978 7.083 1.00 95.53 5 A 1 ATOM 44 N N . PHE A 1 6 ? -3.949 -0.985 4.022 1.00 97.69 6 A 1 ATOM 45 C CA . PHE A 1 6 ? -3.113 -1.975 3.355 1.00 97.52 6 A 1 ATOM 46 C C . PHE A 1 6 ? -3.050 -1.717 1.854 1.00 97.86 6 A 1 ATOM 47 O O . PHE A 1 6 ? -1.989 -1.847 1.238 1.00 97.58 6 A 1 ATOM 48 C CB . PHE A 1 6 ? -3.653 -3.379 3.623 1.00 96.99 6 A 1 ATOM 49 C CG . PHE A 1 6 ? -2.664 -4.460 3.281 1.00 94.84 6 A 1 ATOM 50 C CD1 . PHE A 1 6 ? -1.569 -4.697 4.097 1.00 92.29 6 A 1 ATOM 51 C CD2 . PHE A 1 6 ? -2.831 -5.235 2.144 1.00 92.47 6 A 1 ATOM 52 C CE1 . PHE A 1 6 ? -0.651 -5.688 3.787 1.00 90.93 6 A 1 ATOM 53 C CE2 . PHE A 1 6 ? -1.916 -6.229 1.821 1.00 91.26 6 A 1 ATOM 54 C CZ . PHE A 1 6 ? -0.821 -6.457 2.643 1.00 91.29 6 A 1 ATOM 55 N N . ALA A 1 7 ? -4.177 -1.350 1.284 1.00 98.13 7 A 1 ATOM 56 C CA . ALA A 1 7 ? -4.253 -1.075 -0.146 1.00 98.19 7 A 1 ATOM 57 C C . ALA A 1 7 ? -3.424 0.150 -0.520 1.00 98.45 7 A 1 ATOM 58 O O . ALA A 1 7 ? -2.697 0.140 -1.513 1.00 98.21 7 A 1 ATOM 59 C CB . ALA A 1 7 ? -5.705 -0.869 -0.559 1.00 97.87 7 A 1 ATOM 60 N N . VAL A 1 8 ? -3.539 1.193 0.282 1.00 98.17 8 A 1 ATOM 61 C CA . VAL A 1 8 ? -2.802 2.432 0.039 1.00 98.19 8 A 1 ATOM 62 C C . VAL A 1 8 ? -1.308 2.216 0.231 1.00 98.32 8 A 1 ATOM 63 O O . VAL A 1 8 ? -0.496 2.661 -0.584 1.00 98.13 8 A 1 ATOM 64 C CB . VAL A 1 8 ? -3.295 3.559 0.964 1.00 97.90 8 A 1 ATOM 65 C CG1 . VAL A 1 8 ? -2.474 4.825 0.758 1.00 96.33 8 A 1 ATOM 66 C CG2 . VAL A 1 8 ? -4.765 3.852 0.703 1.00 96.41 8 A 1 ATOM 67 N N . ALA A 1 9 ? -0.960 1.545 1.322 1.00 98.15 9 A 1 ATOM 68 C CA . ALA A 1 9 ? 0.442 1.275 1.626 1.00 98.07 9 A 1 ATOM 69 C C . ALA A 1 9 ? 1.068 0.364 0.578 1.00 98.31 9 A 1 ATOM 70 O O . ALA A 1 9 ? 2.213 0.569 0.170 1.00 98.08 9 A 1 ATOM 71 C CB . ALA A 1 9 ? 0.562 0.646 3.009 1.00 97.72 9 A 1 ATOM 72 N N . SER A 1 10 ? 0.317 -0.631 0.146 1.00 98.15 10 A 1 ATOM 73 C CA . SER A 1 10 ? 0.791 -1.581 -0.850 1.00 98.03 10 A 1 ATOM 74 C C . SER A 1 10 ? 0.988 -0.906 -2.202 1.00 98.29 10 A 1 ATOM 75 O O . SER A 1 10 ? 1.975 -1.153 -2.894 1.00 98.04 10 A 1 ATOM 76 C CB . SER A 1 10 ? -0.193 -2.741 -0.982 1.00 97.37 10 A 1 ATOM 77 O OG . SER A 1 10 ? 0.481 -3.916 -1.349 1.00 91.52 10 A 1 ATOM 78 N N . LEU A 1 11 ? 0.054 -0.055 -2.563 1.00 98.01 11 A 1 ATOM 79 C CA . LEU A 1 11 ? 0.130 0.668 -3.828 1.00 97.90 11 A 1 ATOM 80 C C . LEU A 1 11 ? 1.310 1.626 -3.844 1.00 98.24 11 A 1 ATOM 81 O O . LEU A 1 11 ? 2.020 1.734 -4.846 1.00 97.99 11 A 1 ATOM 82 C CB . LEU A 1 11 ? -1.172 1.438 -4.061 1.00 97.52 11 A 1 ATOM 83 C CG . LEU A 1 11 ? -2.184 0.684 -4.919 1.00 94.91 11 A 1 ATOM 84 C CD1 . LEU A 1 11 ? -3.601 1.135 -4.619 1.00 92.93 11 A 1 ATOM 85 C CD2 . LEU A 1 11 ? -1.866 0.878 -6.390 1.00 93.11 11 A 1 ATOM 86 N N . ALA A 1 12 ? 1.505 2.318 -2.727 1.00 98.15 12 A 1 ATOM 87 C CA . ALA A 1 12 ? 2.607 3.265 -2.611 1.00 98.05 12 A 1 ATOM 88 C C . ALA A 1 12 ? 3.948 2.547 -2.662 1.00 98.34 12 A 1 ATOM 89 O O . ALA A 1 12 ? 4.895 3.029 -3.287 1.00 98.07 12 A 1 ATOM 90 C CB . ALA A 1 12 ? 2.483 4.055 -1.314 1.00 97.64 12 A 1 ATOM 91 N N . ALA A 1 13 ? 4.027 1.402 -1.993 1.00 98.38 13 A 1 ATOM 92 C CA . ALA A 1 13 ? 5.254 0.615 -1.960 1.00 98.24 13 A 1 ATOM 93 C C . ALA A 1 13 ? 5.533 -0.032 -3.312 1.00 98.46 13 A 1 ATOM 94 O O . ALA A 1 13 ? 6.667 -0.022 -3.794 1.00 97.88 13 A 1 ATOM 95 C CB . ALA A 1 13 ? 5.160 -0.447 -0.873 1.00 97.70 13 A 1 ATOM 96 N N . LEU A 1 14 ? 4.500 -0.586 -3.924 1.00 97.82 14 A 1 ATOM 97 C CA . LEU A 1 14 ? 4.634 -1.239 -5.221 1.00 97.34 14 A 1 ATOM 98 C C . LEU A 1 14 ? 4.912 -0.228 -6.322 1.00 97.78 14 A 1 ATOM 99 O O . LEU A 1 14 ? 5.530 -0.556 -7.337 1.00 96.90 14 A 1 ATOM 100 C CB . LEU A 1 14 ? 3.363 -2.023 -5.547 1.00 96.43 14 A 1 ATOM 101 C CG . LEU A 1 14 ? 3.263 -3.376 -4.846 1.00 93.44 14 A 1 ATOM 102 C CD1 . LEU A 1 14 ? 1.836 -3.882 -4.855 1.00 90.21 14 A 1 ATOM 103 C CD2 . LEU A 1 14 ? 4.193 -4.380 -5.521 1.00 88.86 14 A 1 ATOM 104 N N . ALA A 1 15 ? 4.470 0.996 -6.115 1.00 97.54 15 A 1 ATOM 105 C CA . ALA A 1 15 ? 4.684 2.061 -7.089 1.00 97.41 15 A 1 ATOM 106 C C . ALA A 1 15 ? 6.175 2.285 -7.325 1.00 97.87 15 A 1 ATOM 107 O O . ALA A 1 15 ? 6.594 2.618 -8.434 1.00 97.08 15 A 1 ATOM 108 C CB . ALA A 1 15 ? 4.031 3.351 -6.611 1.00 96.66 15 A 1 ATOM 109 N N . LEU A 1 16 ? 6.968 2.104 -6.269 1.00 97.06 16 A 1 ATOM 110 C CA . LEU A 1 16 ? 8.415 2.262 -6.359 1.00 96.50 16 A 1 ATOM 111 C C . LEU A 1 16 ? 9.093 0.956 -6.749 1.00 96.64 16 A 1 ATOM 112 O O . LEU A 1 16 ? 10.038 0.948 -7.542 1.00 94.68 16 A 1 ATOM 113 C CB . LEU A 1 16 ? 8.968 2.759 -5.024 1.00 95.11 16 A 1 ATOM 114 C CG . LEU A 1 16 ? 8.850 4.265 -4.808 1.00 91.69 16 A 1 ATOM 115 C CD1 . LEU A 1 16 ? 8.909 4.615 -3.336 1.00 88.52 16 A 1 ATOM 116 C CD2 . LEU A 1 16 ? 9.963 4.981 -5.566 1.00 85.07 16 A 1 ATOM 117 N N . ALA A 1 17 ? 8.612 -0.131 -6.154 1.00 95.38 17 A 1 ATOM 118 C CA . ALA A 1 17 ? 9.160 -1.456 -6.408 1.00 93.39 17 A 1 ATOM 119 C C . ALA A 1 17 ? 8.640 -2.034 -7.724 1.00 92.42 17 A 1 ATOM 120 O O . ALA A 1 17 ? 7.570 -1.613 -8.191 1.00 89.56 17 A 1 ATOM 121 C CB . ALA A 1 17 ? 8.841 -2.387 -5.244 1.00 89.65 17 A 1 ATOM 122 O OXT . ALA A 1 17 ? 9.267 -2.939 -8.279 1.00 82.44 17 A 1 #