# 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_spkb37524 # _entry.id spkb37524 # 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" "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" "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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 SER 2 1 n VAL 3 1 n TYR 4 1 n GLY 5 1 n LEU 6 1 n LEU 7 1 n SER 8 1 n LEU 9 1 n LEU 10 1 n ILE 11 1 n PHE 12 1 n ILE 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 @ 2025-07-07 13:50:43)" _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 93.83 _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 80.98 1 1 A SER 2 2 87.03 1 2 A VAL 3 2 93.44 1 3 A TYR 4 2 93.28 1 4 A GLY 5 2 97.26 1 5 A LEU 6 2 95.13 1 6 A LEU 7 2 95.26 1 7 A SER 8 2 96.73 1 8 A LEU 9 2 95.22 1 9 A LEU 10 2 95.07 1 10 A ILE 11 2 95.47 1 11 A PHE 12 2 95.14 1 12 A ILE 13 2 96.47 1 13 A VAL 14 2 96.62 1 14 A LEU 15 2 95.81 1 15 A ALA 16 2 92.90 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 VAL . 3 A 3 A 4 1 n TYR . 4 A 4 A 5 1 n GLY . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n ILE . 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 ? 5.863 12.084 9.325 1.00 87.90 1 A 1 ATOM 2 C CA . MET A 1 1 ? 6.360 10.700 9.218 1.00 87.42 1 A 1 ATOM 3 C C . MET A 1 1 ? 6.513 10.283 7.758 1.00 87.23 1 A 1 ATOM 4 O O . MET A 1 1 ? 5.628 10.539 6.943 1.00 84.67 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.409 9.731 9.914 1.00 82.88 1 A 1 ATOM 6 C CG . MET A 1 1 ? 5.592 9.719 11.422 1.00 78.24 1 A 1 ATOM 7 S SD . MET A 1 1 ? 6.921 8.646 11.917 1.00 74.08 1 A 1 ATOM 8 C CE . MET A 1 1 ? 6.966 8.981 13.670 1.00 65.40 1 A 1 ATOM 9 N N . SER A 1 2 ? 7.629 9.636 7.436 1.00 86.94 2 A 1 ATOM 10 C CA . SER A 1 2 ? 7.901 9.170 6.084 1.00 90.82 2 A 1 ATOM 11 C C . SER A 1 2 ? 7.804 7.648 6.010 1.00 92.84 2 A 1 ATOM 12 O O . SER A 1 2 ? 7.706 6.974 7.032 1.00 89.26 2 A 1 ATOM 13 C CB . SER A 1 2 ? 9.294 9.620 5.646 1.00 85.76 2 A 1 ATOM 14 O OG . SER A 1 2 ? 10.277 9.133 6.523 1.00 76.55 2 A 1 ATOM 15 N N . VAL A 1 3 ? 7.837 7.122 4.791 1.00 94.78 3 A 1 ATOM 16 C CA . VAL A 1 3 ? 7.759 5.672 4.572 1.00 95.96 3 A 1 ATOM 17 C C . VAL A 1 3 ? 6.368 5.125 4.873 1.00 96.73 3 A 1 ATOM 18 O O . VAL A 1 3 ? 5.842 4.291 4.133 1.00 95.82 3 A 1 ATOM 19 C CB . VAL A 1 3 ? 8.803 4.913 5.423 1.00 94.39 3 A 1 ATOM 20 C CG1 . VAL A 1 3 ? 8.827 3.444 5.039 1.00 88.63 3 A 1 ATOM 21 C CG2 . VAL A 1 3 ? 10.184 5.521 5.260 1.00 87.74 3 A 1 ATOM 22 N N . TYR A 1 4 ? 5.786 5.582 5.953 1.00 96.43 4 A 1 ATOM 23 C CA . TYR A 1 4 ? 4.459 5.116 6.360 1.00 96.61 4 A 1 ATOM 24 C C . TYR A 1 4 ? 3.381 5.652 5.431 1.00 97.11 4 A 1 ATOM 25 O O . TYR A 1 4 ? 2.386 4.977 5.167 1.00 96.44 4 A 1 ATOM 26 C CB . TYR A 1 4 ? 4.166 5.562 7.793 1.00 95.44 4 A 1 ATOM 27 C CG . TYR A 1 4 ? 4.912 4.754 8.838 1.00 93.59 4 A 1 ATOM 28 C CD1 . TYR A 1 4 ? 5.937 3.886 8.493 1.00 91.26 4 A 1 ATOM 29 C CD2 . TYR A 1 4 ? 4.574 4.868 10.180 1.00 91.09 4 A 1 ATOM 30 C CE1 . TYR A 1 4 ? 6.616 3.153 9.446 1.00 90.53 4 A 1 ATOM 31 C CE2 . TYR A 1 4 ? 5.246 4.138 11.148 1.00 90.19 4 A 1 ATOM 32 C CZ . TYR A 1 4 ? 6.266 3.286 10.771 1.00 90.94 4 A 1 ATOM 33 O OH . TYR A 1 4 ? 6.932 2.560 11.727 1.00 89.72 4 A 1 ATOM 34 N N . GLY A 1 5 ? 3.561 6.857 4.937 1.00 96.88 5 A 1 ATOM 35 C CA . GLY A 1 5 ? 2.602 7.476 4.035 1.00 97.19 5 A 1 ATOM 36 C C . GLY A 1 5 ? 2.520 6.771 2.703 1.00 97.73 5 A 1 ATOM 37 O O . GLY A 1 5 ? 1.431 6.524 2.188 1.00 97.23 5 A 1 ATOM 38 N N . LEU A 1 6 ? 3.675 6.446 2.132 1.00 97.32 6 A 1 ATOM 39 C CA . LEU A 1 6 ? 3.718 5.755 0.847 1.00 97.44 6 A 1 ATOM 40 C C . LEU A 1 6 ? 3.475 4.262 1.021 1.00 97.73 6 A 1 ATOM 41 O O . LEU A 1 6 ? 2.989 3.595 0.108 1.00 97.17 6 A 1 ATOM 42 C CB . LEU A 1 6 ? 5.072 6.003 0.165 1.00 96.98 6 A 1 ATOM 43 C CG . LEU A 1 6 ? 6.257 5.323 0.842 1.00 94.00 6 A 1 ATOM 44 C CD1 . LEU A 1 6 ? 6.633 4.046 0.102 1.00 90.45 6 A 1 ATOM 45 C CD2 . LEU A 1 6 ? 7.445 6.264 0.889 1.00 89.99 6 A 1 ATOM 46 N N . LEU A 1 7 ? 3.820 3.735 2.193 1.00 97.52 7 A 1 ATOM 47 C CA . LEU A 1 7 ? 3.615 2.319 2.488 1.00 97.70 7 A 1 ATOM 48 C C . LEU A 1 7 ? 2.132 2.000 2.556 1.00 97.97 7 A 1 ATOM 49 O O . LEU A 1 7 ? 1.674 0.992 2.015 1.00 97.86 7 A 1 ATOM 50 C CB . LEU A 1 7 ? 4.284 1.948 3.815 1.00 97.38 7 A 1 ATOM 51 C CG . LEU A 1 7 ? 5.044 0.627 3.783 1.00 92.86 7 A 1 ATOM 52 C CD1 . LEU A 1 7 ? 6.444 0.830 3.234 1.00 89.86 7 A 1 ATOM 53 C CD2 . LEU A 1 7 ? 5.098 0.013 5.168 1.00 90.95 7 A 1 ATOM 54 N N . SER A 1 8 ? 1.382 2.855 3.224 1.00 97.77 8 A 1 ATOM 55 C CA . SER A 1 8 ? -0.058 2.675 3.365 1.00 97.89 8 A 1 ATOM 56 C C . SER A 1 8 ? -0.750 2.791 2.015 1.00 98.13 8 A 1 ATOM 57 O O . SER A 1 8 ? -1.751 2.124 1.761 1.00 97.62 8 A 1 ATOM 58 C CB . SER A 1 8 ? -0.626 3.705 4.332 1.00 97.27 8 A 1 ATOM 59 O OG . SER A 1 8 ? -1.955 3.389 4.659 1.00 91.71 8 A 1 ATOM 60 N N . LEU A 1 9 ? -0.216 3.641 1.153 1.00 97.42 9 A 1 ATOM 61 C CA . LEU A 1 9 ? -0.771 3.838 -0.182 1.00 97.37 9 A 1 ATOM 62 C C . LEU A 1 9 ? -0.540 2.606 -1.049 1.00 97.74 9 A 1 ATOM 63 O O . LEU A 1 9 ? -1.411 2.209 -1.820 1.00 97.49 9 A 1 ATOM 64 C CB . LEU A 1 9 ? -0.131 5.062 -0.839 1.00 97.05 9 A 1 ATOM 65 C CG . LEU A 1 9 ? -0.966 5.687 -1.947 1.00 93.12 9 A 1 ATOM 66 C CD1 . LEU A 1 9 ? -1.995 6.646 -1.353 1.00 90.22 9 A 1 ATOM 67 C CD2 . LEU A 1 9 ? -0.089 6.413 -2.944 1.00 91.34 9 A 1 ATOM 68 N N . LEU A 1 10 ? 0.639 2.011 -0.921 1.00 97.19 10 A 1 ATOM 69 C CA . LEU A 1 10 ? 0.991 0.819 -1.689 1.00 97.40 10 A 1 ATOM 70 C C . LEU A 1 10 ? 0.090 -0.350 -1.319 1.00 97.90 10 A 1 ATOM 71 O O . LEU A 1 10 ? -0.386 -1.084 -2.183 1.00 97.85 10 A 1 ATOM 72 C CB . LEU A 1 10 ? 2.453 0.439 -1.438 1.00 97.11 10 A 1 ATOM 73 C CG . LEU A 1 10 ? 3.225 0.043 -2.689 1.00 92.77 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? 3.986 1.238 -3.248 1.00 89.52 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? 4.186 -1.094 -2.391 1.00 90.84 10 A 1 ATOM 76 N N . ILE A 1 11 ? -0.140 -0.517 -0.028 1.00 96.93 11 A 1 ATOM 77 C CA . ILE A 1 11 ? -0.986 -1.597 0.466 1.00 96.94 11 A 1 ATOM 78 C C . ILE A 1 11 ? -2.431 -1.391 0.028 1.00 97.31 11 A 1 ATOM 79 O O . ILE A 1 11 ? -3.143 -2.350 -0.275 1.00 96.80 11 A 1 ATOM 80 C CB . ILE A 1 11 ? -0.910 -1.689 1.998 1.00 96.55 11 A 1 ATOM 81 C CG1 . ILE A 1 11 ? 0.521 -2.004 2.448 1.00 94.67 11 A 1 ATOM 82 C CG2 . ILE A 1 11 ? -1.862 -2.766 2.514 1.00 94.02 11 A 1 ATOM 83 C CD1 . ILE A 1 11 ? 0.782 -1.640 3.889 1.00 90.51 11 A 1 ATOM 84 N N . PHE A 1 12 ? -2.857 -0.143 -0.003 1.00 97.56 12 A 1 ATOM 85 C CA . PHE A 1 12 ? -4.221 0.193 -0.408 1.00 97.55 12 A 1 ATOM 86 C C . PHE A 1 12 ? -4.483 -0.222 -1.855 1.00 97.88 12 A 1 ATOM 87 O O . PHE A 1 12 ? -5.561 -0.709 -2.183 1.00 97.43 12 A 1 ATOM 88 C CB . PHE A 1 12 ? -4.449 1.692 -0.243 1.00 97.13 12 A 1 ATOM 89 C CG . PHE A 1 12 ? -5.794 2.135 -0.748 1.00 95.75 12 A 1 ATOM 90 C CD1 . PHE A 1 12 ? -6.948 1.801 -0.056 1.00 92.66 12 A 1 ATOM 91 C CD2 . PHE A 1 12 ? -5.895 2.884 -1.909 1.00 93.06 12 A 1 ATOM 92 C CE1 . PHE A 1 12 ? -8.190 2.209 -0.518 1.00 92.27 12 A 1 ATOM 93 C CE2 . PHE A 1 12 ? -7.139 3.290 -2.376 1.00 92.43 12 A 1 ATOM 94 C CZ . PHE A 1 12 ? -8.288 2.954 -1.681 1.00 92.77 12 A 1 ATOM 95 N N . ILE A 1 13 ? -3.491 -0.025 -2.718 1.00 97.75 13 A 1 ATOM 96 C CA . ILE A 1 13 ? -3.619 -0.373 -4.131 1.00 97.67 13 A 1 ATOM 97 C C . ILE A 1 13 ? -3.671 -1.886 -4.314 1.00 97.94 13 A 1 ATOM 98 O O . ILE A 1 13 ? -4.399 -2.394 -5.169 1.00 97.45 13 A 1 ATOM 99 C CB . ILE A 1 13 ? -2.449 0.217 -4.943 1.00 97.28 13 A 1 ATOM 100 C CG1 . ILE A 1 13 ? -2.493 1.743 -4.909 1.00 95.81 13 A 1 ATOM 101 C CG2 . ILE A 1 13 ? -2.501 -0.268 -6.390 1.00 95.28 13 A 1 ATOM 102 C CD1 . ILE A 1 13 ? -1.174 2.387 -5.279 1.00 92.62 13 A 1 ATOM 103 N N . VAL A 1 14 ? -2.893 -2.603 -3.530 1.00 97.91 14 A 1 ATOM 104 C CA . VAL A 1 14 ? -2.845 -4.062 -3.616 1.00 97.90 14 A 1 ATOM 105 C C . VAL A 1 14 ? -4.136 -4.683 -3.094 1.00 98.04 14 A 1 ATOM 106 O O . VAL A 1 14 ? -4.625 -5.673 -3.649 1.00 97.37 14 A 1 ATOM 107 C CB . VAL A 1 14 ? -1.647 -4.624 -2.830 1.00 97.21 14 A 1 ATOM 108 C CG1 . VAL A 1 14 ? -1.616 -6.143 -2.903 1.00 94.21 14 A 1 ATOM 109 C CG2 . VAL A 1 14 ? -0.342 -4.054 -3.355 1.00 93.69 14 A 1 ATOM 110 N N . LEU A 1 15 ? -4.674 -4.110 -2.029 1.00 97.80 15 A 1 ATOM 111 C CA . LEU A 1 15 ? -5.893 -4.620 -1.412 1.00 97.72 15 A 1 ATOM 112 C C . LEU A 1 15 ? -7.147 -4.053 -2.066 1.00 97.91 15 A 1 ATOM 113 O O . LEU A 1 15 ? -8.259 -4.492 -1.772 1.00 97.11 15 A 1 ATOM 114 C CB . LEU A 1 15 ? -5.900 -4.303 0.093 1.00 96.99 15 A 1 ATOM 115 C CG . LEU A 1 15 ? -5.215 -5.349 0.983 1.00 95.08 15 A 1 ATOM 116 C CD1 . LEU A 1 15 ? -5.947 -6.673 0.887 1.00 92.30 15 A 1 ATOM 117 C CD2 . LEU A 1 15 ? -3.763 -5.526 0.608 1.00 91.59 15 A 1 ATOM 118 N N . ALA A 1 16 ? -6.969 -3.081 -2.946 1.00 97.03 16 A 1 ATOM 119 C CA . ALA A 1 16 ? -8.096 -2.442 -3.611 1.00 96.16 16 A 1 ATOM 120 C C . ALA A 1 16 ? -8.779 -3.396 -4.593 1.00 95.06 16 A 1 ATOM 121 O O . ALA A 1 16 ? -8.207 -4.446 -4.930 1.00 92.29 16 A 1 ATOM 122 C CB . ALA A 1 16 ? -7.639 -1.175 -4.319 1.00 92.94 16 A 1 ATOM 123 O OXT . ALA A 1 16 ? -9.895 -3.101 -5.022 1.00 83.92 16 A 1 #