# 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_spkb32636 # _entry.id spkb32636 # 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 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" "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 THR 2 1 n LEU 3 1 n SER 4 1 n ALA 5 1 n TRP 6 1 n ILE 7 1 n ILE 8 1 n LEU 9 1 n VAL 10 1 n THR 11 1 n LEU 12 1 n ALA 13 1 n MET 14 1 n ALA 15 # _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 @ 2025-07-13 12:04:32)" _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 96.88 _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 88.32 1 1 A THR 2 2 96.37 1 2 A LEU 3 2 97.59 1 3 A SER 4 2 97.96 1 4 A ALA 5 2 98.79 1 5 A TRP 6 2 97.35 1 6 A ILE 7 2 98.06 1 7 A ILE 8 2 98.24 1 8 A LEU 9 2 97.69 1 9 A VAL 10 2 98.46 1 10 A THR 11 2 98.23 1 11 A LEU 12 2 97.98 1 12 A ALA 13 2 98.76 1 13 A MET 14 2 95.06 1 14 A ALA 15 2 95.73 1 15 # _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 THR . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n TRP . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n MET . 14 A 14 A 15 1 n ALA . 15 A 15 # _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 ? 0.679 9.148 9.220 1.00 93.45 1 A 1 ATOM 2 C CA . MET A 1 1 ? 0.411 7.920 8.458 1.00 93.02 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.346 6.729 9.402 1.00 93.92 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.200 6.589 10.273 1.00 92.55 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.506 7.661 7.425 1.00 89.39 1 A 1 ATOM 6 C CG . MET A 1 1 ? 1.676 8.779 6.424 1.00 85.63 1 A 1 ATOM 7 S SD . MET A 1 1 ? 3.049 8.454 5.305 1.00 84.03 1 A 1 ATOM 8 C CE . MET A 1 1 ? 3.112 10.003 4.425 1.00 74.56 1 A 1 ATOM 9 N N . THR A 1 2 ? -0.652 5.881 9.231 1.00 96.88 2 A 1 ATOM 10 C CA . THR A 1 2 ? -0.809 4.688 10.059 1.00 97.92 2 A 1 ATOM 11 C C . THR A 1 2 ? -0.256 3.467 9.326 1.00 98.34 2 A 1 ATOM 12 O O . THR A 1 2 ? -0.053 3.498 8.109 1.00 97.89 2 A 1 ATOM 13 C CB . THR A 1 2 ? -2.288 4.450 10.392 1.00 96.78 2 A 1 ATOM 14 O OG1 . THR A 1 2 ? -3.022 4.263 9.188 1.00 93.37 2 A 1 ATOM 15 C CG2 . THR A 1 2 ? -2.875 5.623 11.162 1.00 93.43 2 A 1 ATOM 16 N N . LEU A 1 3 ? -0.015 2.369 10.066 1.00 98.66 3 A 1 ATOM 17 C CA . LEU A 1 3 ? 0.461 1.126 9.464 1.00 98.70 3 A 1 ATOM 18 C C . LEU A 1 3 ? -0.564 0.605 8.460 1.00 98.80 3 A 1 ATOM 19 O O . LEU A 1 3 ? -0.200 0.031 7.434 1.00 98.69 3 A 1 ATOM 20 C CB . LEU A 1 3 ? 0.716 0.074 10.547 1.00 98.50 3 A 1 ATOM 21 C CG . LEU A 1 3 ? 1.995 0.271 11.357 1.00 97.01 3 A 1 ATOM 22 C CD1 . LEU A 1 3 ? 2.008 -0.680 12.544 1.00 95.38 3 A 1 ATOM 23 C CD2 . LEU A 1 3 ? 3.216 0.030 10.483 1.00 94.99 3 A 1 ATOM 24 N N . SER A 1 4 ? -1.855 0.811 8.758 1.00 98.60 4 A 1 ATOM 25 C CA . SER A 1 4 ? -2.933 0.390 7.866 1.00 98.65 4 A 1 ATOM 26 C C . SER A 1 4 ? -2.832 1.086 6.513 1.00 98.73 4 A 1 ATOM 27 O O . SER A 1 4 ? -3.080 0.471 5.474 1.00 98.48 4 A 1 ATOM 28 C CB . SER A 1 4 ? -4.292 0.682 8.496 1.00 98.25 4 A 1 ATOM 29 O OG . SER A 1 4 ? -4.437 -0.017 9.717 1.00 95.03 4 A 1 ATOM 30 N N . ALA A 1 5 ? -2.470 2.368 6.516 1.00 98.82 5 A 1 ATOM 31 C CA . ALA A 1 5 ? -2.315 3.129 5.277 1.00 98.83 5 A 1 ATOM 32 C C . ALA A 1 5 ? -1.188 2.542 4.424 1.00 98.87 5 A 1 ATOM 33 O O . ALA A 1 5 ? -1.316 2.434 3.204 1.00 98.76 5 A 1 ATOM 34 C CB . ALA A 1 5 ? -2.042 4.597 5.594 1.00 98.66 5 A 1 ATOM 35 N N . TRP A 1 6 ? -0.072 2.150 5.069 1.00 98.65 6 A 1 ATOM 36 C CA . TRP A 1 6 ? 1.050 1.539 4.360 1.00 98.71 6 A 1 ATOM 37 C C . TRP A 1 6 ? 0.658 0.200 3.757 1.00 98.78 6 A 1 ATOM 38 O O . TRP A 1 6 ? 1.020 -0.102 2.618 1.00 98.69 6 A 1 ATOM 39 C CB . TRP A 1 6 ? 2.245 1.370 5.302 1.00 98.59 6 A 1 ATOM 40 C CG . TRP A 1 6 ? 3.157 2.553 5.316 1.00 98.06 6 A 1 ATOM 41 C CD1 . TRP A 1 6 ? 3.324 3.452 6.329 1.00 96.62 6 A 1 ATOM 42 C CD2 . TRP A 1 6 ? 4.038 2.965 4.261 1.00 97.46 6 A 1 ATOM 43 N NE1 . TRP A 1 6 ? 4.254 4.398 5.965 1.00 96.31 6 A 1 ATOM 44 C CE2 . TRP A 1 6 ? 4.710 4.129 4.702 1.00 97.14 6 A 1 ATOM 45 C CE3 . TRP A 1 6 ? 4.321 2.465 2.984 1.00 96.43 6 A 1 ATOM 46 C CZ2 . TRP A 1 6 ? 5.650 4.791 3.905 1.00 96.52 6 A 1 ATOM 47 C CZ3 . TRP A 1 6 ? 5.252 3.127 2.195 1.00 95.56 6 A 1 ATOM 48 C CH2 . TRP A 1 6 ? 5.904 4.275 2.658 1.00 95.39 6 A 1 ATOM 49 N N . ILE A 1 7 ? -0.089 -0.615 4.507 1.00 98.80 7 A 1 ATOM 50 C CA . ILE A 1 7 ? -0.542 -1.921 4.029 1.00 98.80 7 A 1 ATOM 51 C C . ILE A 1 7 ? -1.433 -1.755 2.799 1.00 98.84 7 A 1 ATOM 52 O O . ILE A 1 7 ? -1.309 -2.506 1.826 1.00 98.79 7 A 1 ATOM 53 C CB . ILE A 1 7 ? -1.281 -2.688 5.144 1.00 98.71 7 A 1 ATOM 54 C CG1 . ILE A 1 7 ? -0.285 -3.067 6.252 1.00 97.94 7 A 1 ATOM 55 C CG2 . ILE A 1 7 ? -1.954 -3.943 4.595 1.00 97.87 7 A 1 ATOM 56 C CD1 . ILE A 1 7 ? -0.933 -3.558 7.525 1.00 94.70 7 A 1 ATOM 57 N N . ILE A 1 8 ? -2.331 -0.773 2.832 1.00 98.81 8 A 1 ATOM 58 C CA . ILE A 1 8 ? -3.221 -0.507 1.704 1.00 98.79 8 A 1 ATOM 59 C C . ILE A 1 8 ? -2.412 -0.102 0.470 1.00 98.84 8 A 1 ATOM 60 O O . ILE A 1 8 ? -2.666 -0.590 -0.636 1.00 98.78 8 A 1 ATOM 61 C CB . ILE A 1 8 ? -4.260 0.578 2.063 1.00 98.67 8 A 1 ATOM 62 C CG1 . ILE A 1 8 ? -5.252 0.024 3.101 1.00 98.13 8 A 1 ATOM 63 C CG2 . ILE A 1 8 ? -5.013 1.052 0.823 1.00 97.99 8 A 1 ATOM 64 C CD1 . ILE A 1 8 ? -6.103 1.078 3.771 1.00 95.91 8 A 1 ATOM 65 N N . LEU A 1 9 ? -1.430 0.780 0.646 1.00 98.71 9 A 1 ATOM 66 C CA . LEU A 1 9 ? -0.601 1.234 -0.468 1.00 98.67 9 A 1 ATOM 67 C C . LEU A 1 9 ? 0.179 0.077 -1.093 1.00 98.73 9 A 1 ATOM 68 O O . LEU A 1 9 ? 0.262 -0.035 -2.319 1.00 98.66 9 A 1 ATOM 69 C CB . LEU A 1 9 ? 0.368 2.329 -0.004 1.00 98.46 9 A 1 ATOM 70 C CG . LEU A 1 9 ? -0.271 3.677 0.350 1.00 96.64 9 A 1 ATOM 71 C CD1 . LEU A 1 9 ? 0.757 4.599 0.987 1.00 95.88 9 A 1 ATOM 72 C CD2 . LEU A 1 9 ? -0.865 4.335 -0.890 1.00 95.81 9 A 1 ATOM 73 N N . VAL A 1 10 ? 0.748 -0.797 -0.254 1.00 98.77 10 A 1 ATOM 74 C CA . VAL A 1 10 ? 1.505 -1.951 -0.740 1.00 98.76 10 A 1 ATOM 75 C C . VAL A 1 10 ? 0.582 -2.925 -1.473 1.00 98.80 10 A 1 ATOM 76 O O . VAL A 1 10 ? 0.943 -3.464 -2.523 1.00 98.72 10 A 1 ATOM 77 C CB . VAL A 1 10 ? 2.241 -2.658 0.417 1.00 98.59 10 A 1 ATOM 78 C CG1 . VAL A 1 10 ? 2.869 -3.970 -0.046 1.00 97.83 10 A 1 ATOM 79 C CG2 . VAL A 1 10 ? 3.331 -1.748 0.974 1.00 97.76 10 A 1 ATOM 80 N N . THR A 1 11 ? -0.617 -3.138 -0.932 1.00 98.79 11 A 1 ATOM 81 C CA . THR A 1 11 ? -1.591 -4.037 -1.553 1.00 98.78 11 A 1 ATOM 82 C C . THR A 1 11 ? -1.984 -3.524 -2.939 1.00 98.83 11 A 1 ATOM 83 O O . THR A 1 11 ? -2.066 -4.300 -3.895 1.00 98.71 11 A 1 ATOM 84 C CB . THR A 1 11 ? -2.837 -4.180 -0.669 1.00 98.60 11 A 1 ATOM 85 O OG1 . THR A 1 11 ? -2.462 -4.715 0.603 1.00 97.18 11 A 1 ATOM 86 C CG2 . THR A 1 11 ? -3.859 -5.111 -1.308 1.00 96.69 11 A 1 ATOM 87 N N . LEU A 1 12 ? -2.223 -2.217 -3.060 1.00 98.82 12 A 1 ATOM 88 C CA . LEU A 1 12 ? -2.581 -1.616 -4.342 1.00 98.78 12 A 1 ATOM 89 C C . LEU A 1 12 ? -1.446 -1.754 -5.353 1.00 98.80 12 A 1 ATOM 90 O O . LEU A 1 12 ? -1.695 -1.964 -6.541 1.00 98.63 12 A 1 ATOM 91 C CB . LEU A 1 12 ? -2.941 -0.143 -4.153 1.00 98.62 12 A 1 ATOM 92 C CG . LEU A 1 12 ? -4.286 0.114 -3.470 1.00 97.59 12 A 1 ATOM 93 C CD1 . LEU A 1 12 ? -4.430 1.587 -3.123 1.00 96.43 12 A 1 ATOM 94 C CD2 . LEU A 1 12 ? -5.433 -0.328 -4.366 1.00 96.15 12 A 1 ATOM 95 N N . ALA A 1 13 ? -0.199 -1.644 -4.886 1.00 98.83 13 A 1 ATOM 96 C CA . ALA A 1 13 ? 0.966 -1.775 -5.760 1.00 98.81 13 A 1 ATOM 97 C C . ALA A 1 13 ? 1.129 -3.206 -6.276 1.00 98.83 13 A 1 ATOM 98 O O . ALA A 1 13 ? 1.701 -3.422 -7.347 1.00 98.66 13 A 1 ATOM 99 C CB . ALA A 1 13 ? 2.228 -1.333 -5.017 1.00 98.67 13 A 1 ATOM 100 N N . MET A 1 14 ? 0.644 -4.198 -5.513 1.00 98.59 14 A 1 ATOM 101 C CA . MET A 1 14 ? 0.729 -5.612 -5.892 1.00 98.46 14 A 1 ATOM 102 C C . MET A 1 14 ? -0.444 -6.068 -6.758 1.00 98.54 14 A 1 ATOM 103 O O . MET A 1 14 ? -0.379 -7.139 -7.363 1.00 97.90 14 A 1 ATOM 104 C CB . MET A 1 14 ? 0.790 -6.489 -4.635 1.00 97.72 14 A 1 ATOM 105 C CG . MET A 1 14 ? 2.113 -6.423 -3.902 1.00 95.31 14 A 1 ATOM 106 S SD . MET A 1 14 ? 2.113 -7.489 -2.445 1.00 90.85 14 A 1 ATOM 107 C CE . MET A 1 14 ? 3.870 -7.604 -2.133 1.00 83.15 14 A 1 ATOM 108 N N . ALA A 1 15 ? -1.504 -5.260 -6.808 1.00 98.12 15 A 1 ATOM 109 C CA . ALA A 1 15 ? -2.719 -5.627 -7.533 1.00 97.51 15 A 1 ATOM 110 C C . ALA A 1 15 ? -2.587 -5.403 -9.043 1.00 97.02 15 A 1 ATOM 111 O O . ALA A 1 15 ? -3.453 -5.881 -9.794 1.00 95.14 15 A 1 ATOM 112 C CB . ALA A 1 15 ? -3.907 -4.841 -6.963 1.00 96.29 15 A 1 ATOM 113 O OXT . ALA A 1 15 ? -1.652 -4.773 -9.496 1.00 90.33 15 A 1 #