# 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_spkb32442 # _entry.id spkb32442 # 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 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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" "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 LYS 2 1 n ALA 3 1 n VAL 4 1 n VAL 5 1 n LEU 6 1 n ALA 7 1 n LEU 8 1 n THR 9 1 n LEU 10 1 n ALA 11 1 n PHE 12 1 n VAL 13 1 n ALA 14 # _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 04:03:25)" _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 96.27 _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 91.05 1 1 A LYS 2 2 92.59 1 2 A ALA 3 2 98.25 1 3 A VAL 4 2 98.37 1 4 A VAL 5 2 98.36 1 5 A LEU 6 2 96.96 1 6 A ALA 7 2 98.58 1 7 A LEU 8 2 97.54 1 8 A THR 9 2 97.85 1 9 A LEU 10 2 97.48 1 10 A ALA 11 2 98.65 1 11 A PHE 12 2 96.17 1 12 A VAL 13 2 97.41 1 13 A ALA 14 2 91.15 1 14 # _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 LYS . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n ALA . 14 A 14 # _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 ? -8.202 2.828 8.618 1.00 94.91 1 A 1 ATOM 2 C CA . MET A 1 1 ? -8.639 2.676 7.214 1.00 95.51 1 A 1 ATOM 3 C C . MET A 1 1 ? -7.584 1.897 6.427 1.00 96.12 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.398 1.976 6.730 1.00 94.43 1 A 1 ATOM 5 C CB . MET A 1 1 ? -8.841 4.047 6.583 1.00 92.97 1 A 1 ATOM 6 C CG . MET A 1 1 ? -9.898 4.854 7.322 1.00 89.74 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.133 6.473 6.589 1.00 87.05 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.296 7.172 7.741 1.00 77.70 1 A 1 ATOM 9 N N . LYS A 1 2 ? -8.042 1.139 5.417 1.00 96.73 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -7.132 0.310 4.625 1.00 97.14 2 A 1 ATOM 11 C C . LYS A 1 2 ? -6.379 1.138 3.590 1.00 97.59 2 A 1 ATOM 12 O O . LYS A 1 2 ? -5.225 0.851 3.285 1.00 97.39 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -7.927 -0.802 3.940 1.00 96.24 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -7.032 -1.931 3.463 1.00 92.33 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -6.441 -2.686 4.645 1.00 89.64 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -5.489 -3.765 4.186 1.00 85.96 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -4.955 -4.531 5.346 1.00 80.25 2 A 1 ATOM 18 N N . ALA A 1 3 ? -7.033 2.148 3.032 1.00 98.06 3 A 1 ATOM 19 C CA . ALA A 1 3 ? -6.413 3.008 2.019 1.00 98.36 3 A 1 ATOM 20 C C . ALA A 1 3 ? -5.132 3.651 2.544 1.00 98.57 3 A 1 ATOM 21 O O . ALA A 1 3 ? -4.169 3.841 1.802 1.00 98.25 3 A 1 ATOM 22 C CB . ALA A 1 3 ? -7.403 4.079 1.585 1.00 98.03 3 A 1 ATOM 23 N N . VAL A 1 4 ? -5.118 3.973 3.825 1.00 98.66 4 A 1 ATOM 24 C CA . VAL A 1 4 ? -3.947 4.590 4.450 1.00 98.71 4 A 1 ATOM 25 C C . VAL A 1 4 ? -2.756 3.640 4.391 1.00 98.76 4 A 1 ATOM 26 O O . VAL A 1 4 ? -1.623 4.054 4.132 1.00 98.62 4 A 1 ATOM 27 C CB . VAL A 1 4 ? -4.245 4.972 5.909 1.00 98.59 4 A 1 ATOM 28 C CG1 . VAL A 1 4 ? -3.024 5.607 6.556 1.00 97.82 4 A 1 ATOM 29 C CG2 . VAL A 1 4 ? -5.429 5.928 5.974 1.00 97.42 4 A 1 ATOM 30 N N . VAL A 1 5 ? -3.013 2.365 4.615 1.00 98.59 5 A 1 ATOM 31 C CA . VAL A 1 5 ? -1.960 1.351 4.584 1.00 98.65 5 A 1 ATOM 32 C C . VAL A 1 5 ? -1.351 1.272 3.189 1.00 98.70 5 A 1 ATOM 33 O O . VAL A 1 5 ? -0.136 1.122 3.034 1.00 98.59 5 A 1 ATOM 34 C CB . VAL A 1 5 ? -2.517 -0.021 4.990 1.00 98.55 5 A 1 ATOM 35 C CG1 . VAL A 1 5 ? -1.417 -1.066 4.960 1.00 97.80 5 A 1 ATOM 36 C CG2 . VAL A 1 5 ? -3.136 0.056 6.379 1.00 97.61 5 A 1 ATOM 37 N N . LEU A 1 6 ? -2.195 1.365 2.174 1.00 98.43 6 A 1 ATOM 38 C CA . LEU A 1 6 ? -1.734 1.320 0.789 1.00 98.30 6 A 1 ATOM 39 C C . LEU A 1 6 ? -0.825 2.507 0.495 1.00 98.49 6 A 1 ATOM 40 O O . LEU A 1 6 ? 0.154 2.389 -0.237 1.00 98.46 6 A 1 ATOM 41 C CB . LEU A 1 6 ? -2.937 1.321 -0.165 1.00 98.05 6 A 1 ATOM 42 C CG . LEU A 1 6 ? -3.304 -0.061 -0.684 1.00 95.60 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? -2.205 -0.590 -1.586 1.00 93.98 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? -3.568 -1.018 0.460 1.00 94.36 6 A 1 ATOM 45 N N . ALA A 1 7 ? -1.167 3.653 1.069 1.00 98.54 7 A 1 ATOM 46 C CA . ALA A 1 7 ? -0.363 4.858 0.874 1.00 98.59 7 A 1 ATOM 47 C C . ALA A 1 7 ? 1.044 4.656 1.434 1.00 98.71 7 A 1 ATOM 48 O O . ALA A 1 7 ? 2.032 5.052 0.814 1.00 98.56 7 A 1 ATOM 49 C CB . ALA A 1 7 ? -1.039 6.042 1.548 1.00 98.48 7 A 1 ATOM 50 N N . LEU A 1 8 ? 1.124 4.020 2.594 1.00 98.67 8 A 1 ATOM 51 C CA . LEU A 1 8 ? 2.413 3.747 3.223 1.00 98.62 8 A 1 ATOM 52 C C . LEU A 1 8 ? 3.212 2.762 2.383 1.00 98.69 8 A 1 ATOM 53 O O . LEU A 1 8 ? 4.409 2.943 2.165 1.00 98.54 8 A 1 ATOM 54 C CB . LEU A 1 8 ? 2.203 3.177 4.626 1.00 98.53 8 A 1 ATOM 55 C CG . LEU A 1 8 ? 2.185 4.242 5.725 1.00 96.32 8 A 1 ATOM 56 C CD1 . LEU A 1 8 ? 1.012 5.192 5.531 1.00 95.15 8 A 1 ATOM 57 C CD2 . LEU A 1 8 ? 2.110 3.587 7.097 1.00 95.79 8 A 1 ATOM 58 N N . THR A 1 9 ? 2.541 1.721 1.920 1.00 98.60 9 A 1 ATOM 59 C CA . THR A 1 9 ? 3.187 0.700 1.100 1.00 98.50 9 A 1 ATOM 60 C C . THR A 1 9 ? 3.694 1.308 -0.203 1.00 98.59 9 A 1 ATOM 61 O O . THR A 1 9 ? 4.784 0.978 -0.672 1.00 98.37 9 A 1 ATOM 62 C CB . THR A 1 9 ? 2.203 -0.433 0.786 1.00 98.26 9 A 1 ATOM 63 O OG1 . THR A 1 9 ? 1.721 -0.991 1.997 1.00 96.65 9 A 1 ATOM 64 C CG2 . THR A 1 9 ? 2.893 -1.531 -0.017 1.00 95.97 9 A 1 ATOM 65 N N . LEU A 1 10 ? 2.901 2.186 -0.785 1.00 98.72 10 A 1 ATOM 66 C CA . LEU A 1 10 ? 3.272 2.839 -2.037 1.00 98.63 10 A 1 ATOM 67 C C . LEU A 1 10 ? 4.545 3.659 -1.851 1.00 98.67 10 A 1 ATOM 68 O O . LEU A 1 10 ? 5.458 3.602 -2.676 1.00 98.41 10 A 1 ATOM 69 C CB . LEU A 1 10 ? 2.133 3.745 -2.505 1.00 98.41 10 A 1 ATOM 70 C CG . LEU A 1 10 ? 2.432 4.473 -3.808 1.00 96.75 10 A 1 ATOM 71 C CD1 . LEU A 1 10 ? 2.600 3.486 -4.951 1.00 95.13 10 A 1 ATOM 72 C CD2 . LEU A 1 10 ? 1.318 5.459 -4.124 1.00 95.12 10 A 1 ATOM 73 N N . ALA A 1 11 ? 4.606 4.412 -0.776 1.00 98.73 11 A 1 ATOM 74 C CA . ALA A 1 11 ? 5.775 5.237 -0.487 1.00 98.72 11 A 1 ATOM 75 C C . ALA A 1 11 ? 6.984 4.374 -0.146 1.00 98.77 11 A 1 ATOM 76 O O . ALA A 1 11 ? 8.124 4.753 -0.417 1.00 98.50 11 A 1 ATOM 77 C CB . ALA A 1 11 ? 5.470 6.183 0.665 1.00 98.51 11 A 1 ATOM 78 N N . PHE A 1 12 ? 6.726 3.216 0.442 1.00 98.38 12 A 1 ATOM 79 C CA . PHE A 1 12 ? 7.796 2.295 0.817 1.00 98.24 12 A 1 ATOM 80 C C . PHE A 1 12 ? 8.377 1.593 -0.405 1.00 98.41 12 A 1 ATOM 81 O O . PHE A 1 12 ? 9.598 1.524 -0.568 1.00 97.98 12 A 1 ATOM 82 C CB . PHE A 1 12 ? 7.259 1.259 1.808 1.00 97.93 12 A 1 ATOM 83 C CG . PHE A 1 12 ? 8.301 0.246 2.217 1.00 96.45 12 A 1 ATOM 84 C CD1 . PHE A 1 12 ? 9.401 0.632 2.969 1.00 94.39 12 A 1 ATOM 85 C CD2 . PHE A 1 12 ? 8.176 -1.085 1.853 1.00 94.63 12 A 1 ATOM 86 C CE1 . PHE A 1 12 ? 10.371 -0.294 3.347 1.00 94.02 12 A 1 ATOM 87 C CE2 . PHE A 1 12 ? 9.144 -2.025 2.228 1.00 93.48 12 A 1 ATOM 88 C CZ . PHE A 1 12 ? 10.244 -1.624 2.976 1.00 93.95 12 A 1 ATOM 89 N N . VAL A 1 13 ? 7.509 1.056 -1.237 1.00 98.35 13 A 1 ATOM 90 C CA . VAL A 1 13 ? 7.943 0.345 -2.440 1.00 98.31 13 A 1 ATOM 91 C C . VAL A 1 13 ? 8.421 1.316 -3.517 1.00 98.48 13 A 1 ATOM 92 O O . VAL A 1 13 ? 9.474 1.115 -4.130 1.00 98.14 13 A 1 ATOM 93 C CB . VAL A 1 13 ? 6.808 -0.524 -2.999 1.00 97.70 13 A 1 ATOM 94 C CG1 . VAL A 1 13 ? 7.254 -1.200 -4.289 1.00 95.61 13 A 1 ATOM 95 C CG2 . VAL A 1 13 ? 6.401 -1.572 -1.977 1.00 95.29 13 A 1 ATOM 96 N N . ALA A 1 14 ? 7.629 2.344 -3.751 1.00 96.06 14 A 1 ATOM 97 C CA . ALA A 1 14 ? 7.935 3.339 -4.778 1.00 94.31 14 A 1 ATOM 98 C C . ALA A 1 14 ? 8.183 4.691 -4.124 1.00 92.73 14 A 1 ATOM 99 O O . ALA A 1 14 ? 7.217 5.400 -3.823 1.00 90.10 14 A 1 ATOM 100 C CB . ALA A 1 14 ? 6.797 3.435 -5.776 1.00 90.68 14 A 1 ATOM 101 O OXT . ALA A 1 14 ? 9.341 5.042 -3.909 1.00 83.00 14 A 1 #