# 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_spkb37775 # _entry.id spkb37775 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "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" "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 LYS 2 1 n SER 3 1 n PHE 4 1 n ILE 5 1 n VAL 6 1 n ALA 7 1 n LEU 8 1 n CYS 9 1 n VAL 10 1 n VAL 11 1 n GLY 12 1 n CYS 13 1 n VAL 14 1 n LEU 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 @ 2025-07-06 07:37:40)" _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 92.90 _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 84.45 1 1 A LYS 2 2 87.41 1 2 A SER 3 2 92.92 1 3 A PHE 4 2 92.30 1 4 A ILE 5 2 93.72 1 5 A VAL 6 2 96.43 1 6 A ALA 7 2 97.10 1 7 A LEU 8 2 94.41 1 8 A CYS 9 2 95.14 1 9 A VAL 10 2 95.34 1 10 A VAL 11 2 94.46 1 11 A GLY 12 2 96.96 1 12 A CYS 13 2 95.09 1 13 A VAL 14 2 94.57 1 14 A LEU 15 2 91.25 1 15 A ALA 16 2 91.26 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 LYS . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n LEU . 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 ? -6.670 1.865 10.404 1.00 89.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.591 0.986 9.915 1.00 90.70 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.718 1.727 8.906 1.00 91.69 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.126 1.937 7.765 1.00 88.31 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.178 -0.250 9.239 1.00 86.34 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.030 -1.061 10.196 1.00 82.95 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.894 -2.403 9.367 1.00 77.58 1 A 1 ATOM 8 C CE . MET A 1 1 ? -8.843 -3.048 10.718 1.00 68.34 1 A 1 ATOM 9 N N . LYS A 1 2 ? -3.540 2.137 9.341 1.00 93.68 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -2.625 2.886 8.482 1.00 94.57 2 A 1 ATOM 11 C C . LYS A 1 2 ? -1.721 1.954 7.680 1.00 95.08 2 A 1 ATOM 12 O O . LYS A 1 2 ? -1.506 2.156 6.485 1.00 93.43 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -1.774 3.821 9.341 1.00 92.84 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -0.941 4.796 8.548 1.00 87.02 2 A 1 ATOM 15 C CD . LYS A 1 2 ? 0.484 4.812 9.016 1.00 82.70 2 A 1 ATOM 16 C CE . LYS A 1 2 ? 1.347 5.778 8.227 1.00 77.51 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 2.743 5.819 8.758 1.00 69.82 2 A 1 ATOM 18 N N . SER A 1 3 ? -1.190 0.929 8.343 1.00 94.00 3 A 1 ATOM 19 C CA . SER A 1 3 ? -0.288 -0.028 7.704 1.00 94.93 3 A 1 ATOM 20 C C . SER A 1 3 ? -0.970 -0.746 6.544 1.00 95.93 3 A 1 ATOM 21 O O . SER A 1 3 ? -0.332 -1.112 5.560 1.00 94.33 3 A 1 ATOM 22 C CB . SER A 1 3 ? 0.211 -1.052 8.719 1.00 92.78 3 A 1 ATOM 23 O OG . SER A 1 3 ? 0.886 -0.413 9.787 1.00 85.52 3 A 1 ATOM 24 N N . PHE A 1 4 ? -2.288 -0.924 6.675 1.00 94.46 4 A 1 ATOM 25 C CA . PHE A 1 4 ? -3.063 -1.585 5.633 1.00 95.19 4 A 1 ATOM 26 C C . PHE A 1 4 ? -3.001 -0.799 4.329 1.00 96.27 4 A 1 ATOM 27 O O . PHE A 1 4 ? -2.846 -1.367 3.248 1.00 95.36 4 A 1 ATOM 28 C CB . PHE A 1 4 ? -4.515 -1.733 6.078 1.00 94.79 4 A 1 ATOM 29 C CG . PHE A 1 4 ? -5.359 -2.467 5.070 1.00 92.77 4 A 1 ATOM 30 C CD1 . PHE A 1 4 ? -5.202 -3.827 4.879 1.00 89.67 4 A 1 ATOM 31 C CD2 . PHE A 1 4 ? -6.295 -1.787 4.317 1.00 89.40 4 A 1 ATOM 32 C CE1 . PHE A 1 4 ? -5.970 -4.508 3.948 1.00 88.90 4 A 1 ATOM 33 C CE2 . PHE A 1 4 ? -7.070 -2.462 3.377 1.00 89.43 4 A 1 ATOM 34 C CZ . PHE A 1 4 ? -6.907 -3.822 3.196 1.00 89.01 4 A 1 ATOM 35 N N . ILE A 1 5 ? -3.129 0.519 4.425 1.00 94.88 5 A 1 ATOM 36 C CA . ILE A 1 5 ? -3.083 1.393 3.259 1.00 95.38 5 A 1 ATOM 37 C C . ILE A 1 5 ? -1.706 1.344 2.615 1.00 95.91 5 A 1 ATOM 38 O O . ILE A 1 5 ? -1.576 1.326 1.390 1.00 95.39 5 A 1 ATOM 39 C CB . ILE A 1 5 ? -3.426 2.840 3.637 1.00 95.47 5 A 1 ATOM 40 C CG1 . ILE A 1 5 ? -4.753 2.886 4.404 1.00 93.20 5 A 1 ATOM 41 C CG2 . ILE A 1 5 ? -3.507 3.701 2.377 1.00 92.93 5 A 1 ATOM 42 C CD1 . ILE A 1 5 ? -5.908 2.298 3.627 1.00 86.60 5 A 1 ATOM 43 N N . VAL A 1 6 ? -0.679 1.340 3.452 1.00 97.24 6 A 1 ATOM 44 C CA . VAL A 1 6 ? 0.701 1.293 2.978 1.00 97.27 6 A 1 ATOM 45 C C . VAL A 1 6 ? 0.951 0.009 2.199 1.00 97.22 6 A 1 ATOM 46 O O . VAL A 1 6 ? 1.536 0.026 1.115 1.00 96.83 6 A 1 ATOM 47 C CB . VAL A 1 6 ? 1.692 1.377 4.147 1.00 96.92 6 A 1 ATOM 48 C CG1 . VAL A 1 6 ? 3.125 1.292 3.638 1.00 94.62 6 A 1 ATOM 49 C CG2 . VAL A 1 6 ? 1.475 2.660 4.929 1.00 94.94 6 A 1 ATOM 50 N N . ALA A 1 7 ? 0.501 -1.103 2.764 1.00 97.12 7 A 1 ATOM 51 C CA . ALA A 1 7 ? 0.675 -2.404 2.127 1.00 97.20 7 A 1 ATOM 52 C C . ALA A 1 7 ? -0.007 -2.441 0.766 1.00 97.48 7 A 1 ATOM 53 O O . ALA A 1 7 ? 0.551 -2.942 -0.210 1.00 96.74 7 A 1 ATOM 54 C CB . ALA A 1 7 ? 0.108 -3.502 3.020 1.00 96.96 7 A 1 ATOM 55 N N . LEU A 1 8 ? -1.215 -1.892 0.717 1.00 96.63 8 A 1 ATOM 56 C CA . LEU A 1 8 ? -1.975 -1.850 -0.526 1.00 96.60 8 A 1 ATOM 57 C C . LEU A 1 8 ? -1.261 -1.002 -1.568 1.00 97.06 8 A 1 ATOM 58 O O . LEU A 1 8 ? -1.203 -1.360 -2.746 1.00 96.48 8 A 1 ATOM 59 C CB . LEU A 1 8 ? -3.370 -1.278 -0.262 1.00 96.24 8 A 1 ATOM 60 C CG . LEU A 1 8 ? -4.311 -1.354 -1.461 1.00 92.64 8 A 1 ATOM 61 C CD1 . LEU A 1 8 ? -4.665 -2.797 -1.769 1.00 89.82 8 A 1 ATOM 62 C CD2 . LEU A 1 8 ? -5.569 -0.541 -1.193 1.00 89.78 8 A 1 ATOM 63 N N . CYS A 1 9 ? -0.714 0.128 -1.126 1.00 95.98 9 A 1 ATOM 64 C CA . CYS A 1 9 ? 0.007 1.035 -2.012 1.00 96.28 9 A 1 ATOM 65 C C . CYS A 1 9 ? 1.255 0.368 -2.575 1.00 96.79 9 A 1 ATOM 66 O O . CYS A 1 9 ? 1.566 0.509 -3.758 1.00 95.37 9 A 1 ATOM 67 C CB . CYS A 1 9 ? 0.398 2.310 -1.266 1.00 95.22 9 A 1 ATOM 68 S SG . CYS A 1 9 ? 1.159 3.542 -2.338 1.00 91.21 9 A 1 ATOM 69 N N . VAL A 1 10 ? 1.966 -0.355 -1.716 1.00 96.50 10 A 1 ATOM 70 C CA . VAL A 1 10 ? 3.187 -1.047 -2.121 1.00 96.72 10 A 1 ATOM 71 C C . VAL A 1 10 ? 2.888 -2.059 -3.217 1.00 96.89 10 A 1 ATOM 72 O O . VAL A 1 10 ? 3.574 -2.112 -4.240 1.00 95.86 10 A 1 ATOM 73 C CB . VAL A 1 10 ? 3.846 -1.764 -0.929 1.00 95.91 10 A 1 ATOM 74 C CG1 . VAL A 1 10 ? 5.035 -2.600 -1.391 1.00 92.48 10 A 1 ATOM 75 C CG2 . VAL A 1 10 ? 4.296 -0.750 0.113 1.00 93.02 10 A 1 ATOM 76 N N . VAL A 1 11 ? 1.864 -2.861 -2.996 1.00 96.32 11 A 1 ATOM 77 C CA . VAL A 1 11 ? 1.467 -3.868 -3.975 1.00 96.25 11 A 1 ATOM 78 C C . VAL A 1 11 ? 1.093 -3.217 -5.296 1.00 96.51 11 A 1 ATOM 79 O O . VAL A 1 11 ? 1.472 -3.692 -6.370 1.00 95.32 11 A 1 ATOM 80 C CB . VAL A 1 11 ? 0.282 -4.698 -3.463 1.00 95.03 11 A 1 ATOM 81 C CG1 . VAL A 1 11 ? -0.172 -5.693 -4.523 1.00 90.15 11 A 1 ATOM 82 C CG2 . VAL A 1 11 ? 0.666 -5.422 -2.184 1.00 91.62 11 A 1 ATOM 83 N N . GLY A 1 12 ? 0.340 -2.125 -5.206 1.00 96.80 12 A 1 ATOM 84 C CA . GLY A 1 12 ? -0.074 -1.400 -6.399 1.00 96.76 12 A 1 ATOM 85 C C . GLY A 1 12 ? 1.102 -0.805 -7.146 1.00 97.39 12 A 1 ATOM 86 O O . GLY A 1 12 ? 1.162 -0.856 -8.375 1.00 96.89 12 A 1 ATOM 87 N N . CYS A 1 13 ? 2.060 -0.237 -6.404 1.00 96.38 13 A 1 ATOM 88 C CA . CYS A 1 13 ? 3.249 0.370 -6.994 1.00 96.62 13 A 1 ATOM 89 C C . CYS A 1 13 ? 4.087 -0.660 -7.743 1.00 97.25 13 A 1 ATOM 90 O O . CYS A 1 13 ? 4.563 -0.404 -8.843 1.00 95.50 13 A 1 ATOM 91 C CB . CYS A 1 13 ? 4.096 1.033 -5.905 1.00 95.00 13 A 1 ATOM 92 S SG . CYS A 1 13 ? 3.380 2.574 -5.295 1.00 89.80 13 A 1 ATOM 93 N N . VAL A 1 14 ? 4.268 -1.821 -7.120 1.00 96.38 14 A 1 ATOM 94 C CA . VAL A 1 14 ? 5.047 -2.894 -7.734 1.00 96.57 14 A 1 ATOM 95 C C . VAL A 1 14 ? 4.347 -3.428 -8.976 1.00 96.80 14 A 1 ATOM 96 O O . VAL A 1 14 ? 4.993 -3.765 -9.975 1.00 95.04 14 A 1 ATOM 97 C CB . VAL A 1 14 ? 5.282 -4.050 -6.745 1.00 95.31 14 A 1 ATOM 98 C CG1 . VAL A 1 14 ? 6.014 -5.201 -7.423 1.00 90.62 14 A 1 ATOM 99 C CG2 . VAL A 1 14 ? 6.071 -3.562 -5.543 1.00 91.28 14 A 1 ATOM 100 N N . LEU A 1 15 ? 3.034 -3.514 -8.891 1.00 95.21 15 A 1 ATOM 101 C CA . LEU A 1 15 ? 2.229 -4.020 -9.998 1.00 94.87 15 A 1 ATOM 102 C C . LEU A 1 15 ? 2.277 -3.071 -11.187 1.00 95.29 15 A 1 ATOM 103 O O . LEU A 1 15 ? 2.387 -3.495 -12.341 1.00 93.48 15 A 1 ATOM 104 C CB . LEU A 1 15 ? 0.777 -4.219 -9.544 1.00 93.43 15 A 1 ATOM 105 C CG . LEU A 1 15 ? 0.109 -5.498 -10.053 1.00 89.02 15 A 1 ATOM 106 C CD1 . LEU A 1 15 ? 0.080 -5.529 -11.571 1.00 85.30 15 A 1 ATOM 107 C CD2 . LEU A 1 15 ? 0.868 -6.706 -9.508 1.00 83.40 15 A 1 ATOM 108 N N . ALA A 1 16 ? 2.191 -1.773 -10.897 1.00 94.96 16 A 1 ATOM 109 C CA . ALA A 1 16 ? 2.204 -0.739 -11.928 1.00 94.57 16 A 1 ATOM 110 C C . ALA A 1 16 ? 3.562 -0.686 -12.623 1.00 93.76 16 A 1 ATOM 111 O O . ALA A 1 16 ? 3.642 -1.037 -13.815 1.00 89.17 16 A 1 ATOM 112 C CB . ALA A 1 16 ? 1.862 0.616 -11.322 1.00 91.50 16 A 1 ATOM 113 O OXT . ALA A 1 16 ? 4.540 -0.293 -11.984 1.00 83.59 16 A 1 #