# 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_spkb33717 # _entry.id spkb33717 # 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 ILE y ISOLEUCINE CC[C@H](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" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "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 SER 2 1 n PRO 3 1 n LEU 4 1 n ALA 5 1 n LEU 6 1 n ILE 7 1 n VAL 8 1 n LEU 9 1 n LEU 10 1 n ALA 11 1 n TRP 12 1 n HIS 13 1 n ALA 14 1 n THR 15 1 n ALA 16 # _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 @ 2025-07-12 06:03:35)" _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 95.31 _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 86.14 1 1 A SER 2 2 93.44 1 2 A PRO 3 2 97.84 1 3 A LEU 4 2 96.55 1 4 A ALA 5 2 98.30 1 5 A LEU 6 2 96.89 1 6 A ILE 7 2 97.51 1 7 A VAL 8 2 97.77 1 8 A LEU 9 2 96.85 1 9 A LEU 10 2 97.16 1 10 A ALA 11 2 97.94 1 11 A TRP 12 2 95.52 1 12 A HIS 13 2 93.60 1 13 A ALA 14 2 97.84 1 14 A THR 15 2 93.95 1 15 A ALA 16 2 89.50 1 16 # _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 SER . 2 A 2 A 3 1 n PRO . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n TRP . 12 A 12 A 13 1 n HIS . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n ALA . 16 A 16 # _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 ? -10.655 -2.387 9.434 1.00 92.61 1 A 1 ATOM 2 C CA . MET A 1 1 ? -9.491 -2.578 8.543 1.00 92.27 1 A 1 ATOM 3 C C . MET A 1 1 ? -8.205 -2.117 9.221 1.00 93.07 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.239 -1.537 10.304 1.00 91.14 1 A 1 ATOM 5 C CB . MET A 1 1 ? -9.703 -1.785 7.255 1.00 88.30 1 A 1 ATOM 6 C CG . MET A 1 1 ? -10.730 -2.441 6.346 1.00 81.53 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.057 -2.713 4.713 1.00 79.64 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.398 -3.636 3.967 1.00 70.59 1 A 1 ATOM 9 N N . SER A 1 2 ? -7.085 -2.348 8.577 1.00 93.51 2 A 1 ATOM 10 C CA . SER A 1 2 ? -5.792 -1.956 9.134 1.00 95.75 2 A 1 ATOM 11 C C . SER A 1 2 ? -5.317 -0.635 8.531 1.00 97.02 2 A 1 ATOM 12 O O . SER A 1 2 ? -5.009 -0.576 7.340 1.00 96.11 2 A 1 ATOM 13 C CB . SER A 1 2 ? -4.763 -3.045 8.860 1.00 93.21 2 A 1 ATOM 14 O OG . SER A 1 2 ? -5.132 -4.263 9.470 1.00 85.03 2 A 1 ATOM 15 N N . PRO A 1 3 ? -5.252 0.422 9.340 1.00 98.05 3 A 1 ATOM 16 C CA . PRO A 1 3 ? -4.805 1.732 8.849 1.00 98.32 3 A 1 ATOM 17 C C . PRO A 1 3 ? -3.340 1.718 8.431 1.00 98.58 3 A 1 ATOM 18 O O . PRO A 1 3 ? -2.938 2.441 7.515 1.00 98.30 3 A 1 ATOM 19 C CB . PRO A 1 3 ? -5.028 2.660 10.050 1.00 97.75 3 A 1 ATOM 20 C CG . PRO A 1 3 ? -5.030 1.759 11.233 1.00 96.49 3 A 1 ATOM 21 C CD . PRO A 1 3 ? -5.570 0.430 10.761 1.00 97.39 3 A 1 ATOM 22 N N . LEU A 1 4 ? -2.548 0.887 9.087 1.00 98.01 4 A 1 ATOM 23 C CA . LEU A 1 4 ? -1.124 0.776 8.765 1.00 98.18 4 A 1 ATOM 24 C C . LEU A 1 4 ? -0.925 0.263 7.345 1.00 98.43 4 A 1 ATOM 25 O O . LEU A 1 4 ? -0.014 0.698 6.642 1.00 98.22 4 A 1 ATOM 26 C CB . LEU A 1 4 ? -0.447 -0.167 9.757 1.00 97.82 4 A 1 ATOM 27 C CG . LEU A 1 4 ? -0.152 0.475 11.108 1.00 95.43 4 A 1 ATOM 28 C CD1 . LEU A 1 4 ? 0.195 -0.584 12.137 1.00 93.45 4 A 1 ATOM 29 C CD2 . LEU A 1 4 ? 0.999 1.472 10.966 1.00 92.87 4 A 1 ATOM 30 N N . ALA A 1 5 ? -1.781 -0.654 6.932 1.00 98.27 5 A 1 ATOM 31 C CA . ALA A 1 5 ? -1.707 -1.210 5.582 1.00 98.33 5 A 1 ATOM 32 C C . ALA A 1 5 ? -1.900 -0.115 4.538 1.00 98.48 5 A 1 ATOM 33 O O . ALA A 1 5 ? -1.240 -0.107 3.496 1.00 98.31 5 A 1 ATOM 34 C CB . ALA A 1 5 ? -2.767 -2.292 5.418 1.00 98.11 5 A 1 ATOM 35 N N . LEU A 1 6 ? -2.797 0.805 4.829 1.00 98.19 6 A 1 ATOM 36 C CA . LEU A 1 6 ? -3.065 1.923 3.926 1.00 98.27 6 A 1 ATOM 37 C C . LEU A 1 6 ? -1.844 2.834 3.826 1.00 98.46 6 A 1 ATOM 38 O O . LEU A 1 6 ? -1.479 3.289 2.742 1.00 98.39 6 A 1 ATOM 39 C CB . LEU A 1 6 ? -4.273 2.714 4.431 1.00 98.10 6 A 1 ATOM 40 C CG . LEU A 1 6 ? -4.992 3.461 3.318 1.00 95.69 6 A 1 ATOM 41 C CD1 . LEU A 1 6 ? -6.049 2.572 2.673 1.00 94.03 6 A 1 ATOM 42 C CD2 . LEU A 1 6 ? -5.635 4.725 3.862 1.00 94.02 6 A 1 ATOM 43 N N . ILE A 1 7 ? -1.221 3.091 4.958 1.00 98.35 7 A 1 ATOM 44 C CA . ILE A 1 7 ? -0.035 3.949 5.005 1.00 98.32 7 A 1 ATOM 45 C C . ILE A 1 7 ? 1.112 3.314 4.223 1.00 98.46 7 A 1 ATOM 46 O O . ILE A 1 7 ? 1.823 3.994 3.473 1.00 98.31 7 A 1 ATOM 47 C CB . ILE A 1 7 ? 0.385 4.200 6.465 1.00 98.12 7 A 1 ATOM 48 C CG1 . ILE A 1 7 ? -0.704 4.970 7.214 1.00 97.21 7 A 1 ATOM 49 C CG2 . ILE A 1 7 ? 1.698 4.993 6.511 1.00 96.96 7 A 1 ATOM 50 C CD1 . ILE A 1 7 ? -0.580 4.837 8.717 1.00 94.34 7 A 1 ATOM 51 N N . VAL A 1 8 ? 1.280 2.020 4.397 1.00 98.13 8 A 1 ATOM 52 C CA . VAL A 1 8 ? 2.346 1.292 3.703 1.00 98.08 8 A 1 ATOM 53 C C . VAL A 1 8 ? 2.119 1.332 2.195 1.00 98.14 8 A 1 ATOM 54 O O . VAL A 1 8 ? 3.052 1.569 1.421 1.00 97.95 8 A 1 ATOM 55 C CB . VAL A 1 8 ? 2.417 -0.167 4.194 1.00 97.90 8 A 1 ATOM 56 C CG1 . VAL A 1 8 ? 3.420 -0.971 3.380 1.00 97.20 8 A 1 ATOM 57 C CG2 . VAL A 1 8 ? 2.801 -0.214 5.666 1.00 96.96 8 A 1 ATOM 58 N N . LEU A 1 9 ? 0.885 1.107 1.792 1.00 98.09 9 A 1 ATOM 59 C CA . LEU A 1 9 ? 0.537 1.129 0.373 1.00 97.92 9 A 1 ATOM 60 C C . LEU A 1 9 ? 0.786 2.508 -0.225 1.00 98.05 9 A 1 ATOM 61 O O . LEU A 1 9 ? 1.314 2.632 -1.332 1.00 97.97 9 A 1 ATOM 62 C CB . LEU A 1 9 ? -0.935 0.739 0.205 1.00 97.80 9 A 1 ATOM 63 C CG . LEU A 1 9 ? -1.145 -0.768 0.045 1.00 95.56 9 A 1 ATOM 64 C CD1 . LEU A 1 9 ? -2.551 -1.165 0.467 1.00 94.50 9 A 1 ATOM 65 C CD2 . LEU A 1 9 ? -0.897 -1.180 -1.399 1.00 94.90 9 A 1 ATOM 66 N N . LEU A 1 10 ? 0.400 3.528 0.507 1.00 98.17 10 A 1 ATOM 67 C CA . LEU A 1 10 ? 0.589 4.905 0.056 1.00 98.04 10 A 1 ATOM 68 C C . LEU A 1 10 ? 2.073 5.230 -0.072 1.00 98.16 10 A 1 ATOM 69 O O . LEU A 1 10 ? 2.500 5.832 -1.059 1.00 97.99 10 A 1 ATOM 70 C CB . LEU A 1 10 ? -0.075 5.870 1.044 1.00 97.88 10 A 1 ATOM 71 C CG . LEU A 1 10 ? -0.266 7.275 0.485 1.00 96.45 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? -1.540 7.346 -0.358 1.00 95.31 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? -0.331 8.291 1.608 1.00 95.26 10 A 1 ATOM 74 N N . ALA A 1 11 ? 2.854 4.830 0.926 1.00 98.14 11 A 1 ATOM 75 C CA . ALA A 1 11 ? 4.292 5.087 0.925 1.00 98.07 11 A 1 ATOM 76 C C . ALA A 1 11 ? 4.971 4.364 -0.234 1.00 98.13 11 A 1 ATOM 77 O O . ALA A 1 11 ? 5.835 4.926 -0.908 1.00 97.58 11 A 1 ATOM 78 C CB . ALA A 1 11 ? 4.892 4.645 2.253 1.00 97.80 11 A 1 ATOM 79 N N . TRP A 1 12 ? 4.575 3.125 -0.466 1.00 98.03 12 A 1 ATOM 80 C CA . TRP A 1 12 ? 5.146 2.336 -1.556 1.00 97.93 12 A 1 ATOM 81 C C . TRP A 1 12 ? 4.804 2.949 -2.907 1.00 98.06 12 A 1 ATOM 82 O O . TRP A 1 12 ? 5.651 3.035 -3.794 1.00 97.68 12 A 1 ATOM 83 C CB . TRP A 1 12 ? 4.623 0.901 -1.485 1.00 97.67 12 A 1 ATOM 84 C CG . TRP A 1 12 ? 5.219 0.024 -2.537 1.00 96.69 12 A 1 ATOM 85 C CD1 . TRP A 1 12 ? 6.468 -0.513 -2.526 1.00 94.42 12 A 1 ATOM 86 C CD2 . TRP A 1 12 ? 4.605 -0.407 -3.766 1.00 95.72 12 A 1 ATOM 87 N NE1 . TRP A 1 12 ? 6.672 -1.251 -3.670 1.00 93.86 12 A 1 ATOM 88 C CE2 . TRP A 1 12 ? 5.548 -1.207 -4.452 1.00 95.30 12 A 1 ATOM 89 C CE3 . TRP A 1 12 ? 3.351 -0.189 -4.354 1.00 94.32 12 A 1 ATOM 90 C CZ2 . TRP A 1 12 ? 5.264 -1.787 -5.694 1.00 94.14 12 A 1 ATOM 91 C CZ3 . TRP A 1 12 ? 3.072 -0.768 -5.589 1.00 91.74 12 A 1 ATOM 92 C CH2 . TRP A 1 12 ? 4.023 -1.557 -6.244 1.00 91.77 12 A 1 ATOM 93 N N . HIS A 1 13 ? 3.563 3.377 -3.061 1.00 97.93 13 A 1 ATOM 94 C CA . HIS A 1 13 ? 3.118 3.987 -4.310 1.00 97.81 13 A 1 ATOM 95 C C . HIS A 1 13 ? 3.818 5.323 -4.542 1.00 98.09 13 A 1 ATOM 96 O O . HIS A 1 13 ? 4.138 5.681 -5.676 1.00 97.64 13 A 1 ATOM 97 C CB . HIS A 1 13 ? 1.600 4.188 -4.279 1.00 97.08 13 A 1 ATOM 98 C CG . HIS A 1 13 ? 0.942 3.741 -5.556 1.00 94.73 13 A 1 ATOM 99 N ND1 . HIS A 1 13 ? 1.114 4.387 -6.756 1.00 86.95 13 A 1 ATOM 100 C CD2 . HIS A 1 13 ? 0.114 2.699 -5.797 1.00 87.69 13 A 1 ATOM 101 C CE1 . HIS A 1 13 ? 0.410 3.751 -7.686 1.00 88.95 13 A 1 ATOM 102 N NE2 . HIS A 1 13 ? -0.210 2.726 -7.136 1.00 89.16 13 A 1 ATOM 103 N N . ALA A 1 14 ? 4.044 6.063 -3.481 1.00 98.10 14 A 1 ATOM 104 C CA . ALA A 1 14 ? 4.719 7.359 -3.566 1.00 98.07 14 A 1 ATOM 105 C C . ALA A 1 14 ? 6.196 7.182 -3.876 1.00 98.14 14 A 1 ATOM 106 O O . ALA A 1 14 ? 6.802 8.011 -4.557 1.00 97.32 14 A 1 ATOM 107 C CB . ALA A 1 14 ? 4.545 8.122 -2.260 1.00 97.56 14 A 1 ATOM 108 N N . THR A 1 15 ? 6.773 6.093 -3.376 1.00 97.06 15 A 1 ATOM 109 C CA . THR A 1 15 ? 8.190 5.815 -3.598 1.00 96.59 15 A 1 ATOM 110 C C . THR A 1 15 ? 8.396 5.202 -4.978 1.00 96.12 15 A 1 ATOM 111 O O . THR A 1 15 ? 7.971 4.080 -5.237 1.00 93.50 15 A 1 ATOM 112 C CB . THR A 1 15 ? 8.724 4.864 -2.527 1.00 94.73 15 A 1 ATOM 113 O OG1 . THR A 1 15 ? 8.453 5.411 -1.234 1.00 90.17 15 A 1 ATOM 114 C CG2 . THR A 1 15 ? 10.220 4.671 -2.667 1.00 89.46 15 A 1 ATOM 115 N N . ALA A 1 16 ? 9.056 5.945 -5.853 1.00 95.05 16 A 1 ATOM 116 C CA . ALA A 1 16 ? 9.301 5.468 -7.201 1.00 93.37 16 A 1 ATOM 117 C C . ALA A 1 16 ? 10.735 4.973 -7.364 1.00 91.28 16 A 1 ATOM 118 O O . ALA A 1 16 ? 11.605 5.361 -6.565 1.00 87.86 16 A 1 ATOM 119 C CB . ALA A 1 16 ? 9.014 6.580 -8.203 1.00 88.81 16 A 1 ATOM 120 O OXT . ALA A 1 16 ? 10.999 4.209 -8.299 1.00 80.60 16 A 1 #