# 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_spkb37849 # _entry.id spkb37849 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[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 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 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" "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 HIS 2 1 n LEU 3 1 n LEU 4 1 n MET 5 1 n SER 6 1 n LEU 7 1 n PHE 8 1 n GLY 9 1 n VAL 10 1 n LEU 11 1 n ALA 12 1 n VAL 13 1 n MET 14 1 n GLN 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 @ 2025-07-05 01:07:58)" _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 89.02 _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 83.08 1 1 A HIS 2 2 80.06 1 2 A LEU 3 2 89.71 1 3 A LEU 4 2 89.96 1 4 A MET 5 2 88.70 1 5 A SER 6 2 94.26 1 6 A LEU 7 2 92.48 1 7 A PHE 8 2 90.96 1 8 A GLY 9 2 94.80 1 9 A VAL 10 2 93.86 1 10 A LEU 11 2 91.79 1 11 A ALA 12 2 93.32 1 12 A VAL 13 2 90.53 1 13 A MET 14 2 86.77 1 14 A GLN 15 2 84.29 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 HIS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n MET . 5 A 5 A 6 1 n SER . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n GLY . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n MET . 14 A 14 A 15 1 n GLN . 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 ? -5.308 3.073 12.467 1.00 86.61 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.304 2.476 11.594 1.00 89.28 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.629 2.722 10.124 1.00 90.11 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.033 1.815 9.395 1.00 88.41 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.201 0.973 11.843 1.00 84.50 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.563 0.632 13.179 1.00 80.74 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.786 0.788 13.113 1.00 77.13 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.358 0.439 14.806 1.00 67.86 1 A 1 ATOM 9 N N . HIS A 1 2 ? -4.460 3.957 9.710 1.00 82.99 2 A 1 ATOM 10 C CA . HIS A 1 2 ? -4.741 4.339 8.332 1.00 87.46 2 A 1 ATOM 11 C C . HIS A 1 2 ? -3.502 4.918 7.649 1.00 91.25 2 A 1 ATOM 12 O O . HIS A 1 2 ? -3.465 5.055 6.427 1.00 88.53 2 A 1 ATOM 13 C CB . HIS A 1 2 ? -5.884 5.353 8.295 1.00 83.59 2 A 1 ATOM 14 C CG . HIS A 1 2 ? -7.190 4.777 8.754 1.00 80.10 2 A 1 ATOM 15 N ND1 . HIS A 1 2 ? -7.713 5.003 9.998 1.00 72.49 2 A 1 ATOM 16 C CD2 . HIS A 1 2 ? -8.073 3.979 8.114 1.00 69.90 2 A 1 ATOM 17 C CE1 . HIS A 1 2 ? -8.869 4.366 10.102 1.00 71.62 2 A 1 ATOM 18 N NE2 . HIS A 1 2 ? -9.115 3.735 8.971 1.00 72.68 2 A 1 ATOM 19 N N . LEU A 1 3 ? -2.483 5.263 8.437 1.00 89.88 3 A 1 ATOM 20 C CA . LEU A 1 3 ? -1.250 5.826 7.892 1.00 92.47 3 A 1 ATOM 21 C C . LEU A 1 3 ? -0.420 4.759 7.189 1.00 94.35 3 A 1 ATOM 22 O O . LEU A 1 3 ? 0.139 5.004 6.118 1.00 93.02 3 A 1 ATOM 23 C CB . LEU A 1 3 ? -0.423 6.484 9.001 1.00 91.79 3 A 1 ATOM 24 C CG . LEU A 1 3 ? -1.026 7.753 9.592 1.00 87.98 3 A 1 ATOM 25 C CD1 . LEU A 1 3 ? -0.249 8.177 10.829 1.00 84.68 3 A 1 ATOM 26 C CD2 . LEU A 1 3 ? -1.037 8.874 8.568 1.00 83.53 3 A 1 ATOM 27 N N . LEU A 1 4 ? -0.341 3.577 7.792 1.00 91.72 4 A 1 ATOM 28 C CA . LEU A 1 4 ? 0.417 2.474 7.212 1.00 92.36 4 A 1 ATOM 29 C C . LEU A 1 4 ? -0.277 1.922 5.976 1.00 93.02 4 A 1 ATOM 30 O O . LEU A 1 4 ? 0.371 1.585 4.987 1.00 92.54 4 A 1 ATOM 31 C CB . LEU A 1 4 ? 0.616 1.360 8.241 1.00 91.56 4 A 1 ATOM 32 C CG . LEU A 1 4 ? 1.543 1.713 9.399 1.00 88.40 4 A 1 ATOM 33 C CD1 . LEU A 1 4 ? 1.516 0.614 10.444 1.00 85.84 4 A 1 ATOM 34 C CD2 . LEU A 1 4 ? 2.964 1.935 8.903 1.00 84.27 4 A 1 ATOM 35 N N . MET A 1 5 ? -1.597 1.834 6.028 1.00 93.78 5 A 1 ATOM 36 C CA . MET A 1 5 ? -2.378 1.330 4.902 1.00 93.40 5 A 1 ATOM 37 C C . MET A 1 5 ? -2.332 2.297 3.722 1.00 94.22 5 A 1 ATOM 38 O O . MET A 1 5 ? -2.318 1.878 2.568 1.00 92.83 5 A 1 ATOM 39 C CB . MET A 1 5 ? -3.825 1.091 5.321 1.00 91.86 5 A 1 ATOM 40 C CG . MET A 1 5 ? -3.996 -0.158 6.165 1.00 87.44 5 A 1 ATOM 41 S SD . MET A 1 5 ? -5.717 -0.540 6.484 1.00 82.54 5 A 1 ATOM 42 C CE . MET A 1 5 ? -5.543 -2.117 7.298 1.00 73.54 5 A 1 ATOM 43 N N . SER A 1 6 ? -2.298 3.586 4.024 1.00 94.96 6 A 1 ATOM 44 C CA . SER A 1 6 ? -2.248 4.612 2.989 1.00 95.93 6 A 1 ATOM 45 C C . SER A 1 6 ? -0.884 4.642 2.312 1.00 96.67 6 A 1 ATOM 46 O O . SER A 1 6 ? -0.791 4.759 1.092 1.00 95.43 6 A 1 ATOM 47 C CB . SER A 1 6 ? -2.562 5.983 3.580 1.00 95.11 6 A 1 ATOM 48 O OG . SER A 1 6 ? -3.894 6.026 4.056 1.00 87.47 6 A 1 ATOM 49 N N . LEU A 1 7 ? 0.169 4.537 3.118 1.00 94.29 7 A 1 ATOM 50 C CA . LEU A 1 7 ? 1.532 4.533 2.599 1.00 94.64 7 A 1 ATOM 51 C C . LEU A 1 7 ? 1.802 3.289 1.763 1.00 95.54 7 A 1 ATOM 52 O O . LEU A 1 7 ? 2.456 3.359 0.724 1.00 95.15 7 A 1 ATOM 53 C CB . LEU A 1 7 ? 2.540 4.614 3.745 1.00 94.16 7 A 1 ATOM 54 C CG . LEU A 1 7 ? 3.089 6.010 4.019 1.00 90.11 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? 2.088 6.840 4.805 1.00 88.24 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? 4.405 5.923 4.768 1.00 87.70 7 A 1 ATOM 57 N N . PHE A 1 8 ? 1.291 2.149 2.231 1.00 93.61 8 A 1 ATOM 58 C CA . PHE A 1 8 ? 1.470 0.889 1.517 1.00 93.56 8 A 1 ATOM 59 C C . PHE A 1 8 ? 0.706 0.890 0.206 1.00 94.96 8 A 1 ATOM 60 O O . PHE A 1 8 ? 1.162 0.325 -0.786 1.00 94.03 8 A 1 ATOM 61 C CB . PHE A 1 8 ? 1.014 -0.279 2.386 1.00 92.75 8 A 1 ATOM 62 C CG . PHE A 1 8 ? 2.169 -1.038 2.988 1.00 91.32 8 A 1 ATOM 63 C CD1 . PHE A 1 8 ? 3.059 -0.412 3.842 1.00 89.02 8 A 1 ATOM 64 C CD2 . PHE A 1 8 ? 2.360 -2.375 2.689 1.00 88.45 8 A 1 ATOM 65 C CE1 . PHE A 1 8 ? 4.125 -1.106 4.386 1.00 87.93 8 A 1 ATOM 66 C CE2 . PHE A 1 8 ? 3.424 -3.075 3.237 1.00 86.96 8 A 1 ATOM 67 C CZ . PHE A 1 8 ? 4.311 -2.441 4.088 1.00 88.01 8 A 1 ATOM 68 N N . GLY A 1 9 ? -0.452 1.533 0.210 1.00 94.10 9 A 1 ATOM 69 C CA . GLY A 1 9 ? -1.274 1.613 -0.991 1.00 94.46 9 A 1 ATOM 70 C C . GLY A 1 9 ? -0.603 2.403 -2.091 1.00 95.75 9 A 1 ATOM 71 O O . GLY A 1 9 ? -0.608 1.997 -3.254 1.00 94.90 9 A 1 ATOM 72 N N . VAL A 1 10 ? -0.016 3.545 -1.730 1.00 94.40 10 A 1 ATOM 73 C CA . VAL A 1 10 ? 0.672 4.403 -2.694 1.00 95.00 10 A 1 ATOM 74 C C . VAL A 1 10 ? 1.986 3.776 -3.145 1.00 95.86 10 A 1 ATOM 75 O O . VAL A 1 10 ? 2.380 3.906 -4.307 1.00 94.67 10 A 1 ATOM 76 C CB . VAL A 1 10 ? 0.949 5.794 -2.098 1.00 93.89 10 A 1 ATOM 77 C CG1 . VAL A 1 10 ? 1.655 6.687 -3.107 1.00 91.27 10 A 1 ATOM 78 C CG2 . VAL A 1 10 ? -0.345 6.440 -1.639 1.00 91.92 10 A 1 ATOM 79 N N . LEU A 1 11 ? 2.653 3.101 -2.216 1.00 93.83 11 A 1 ATOM 80 C CA . LEU A 1 11 ? 3.929 2.453 -2.512 1.00 93.75 11 A 1 ATOM 81 C C . LEU A 1 11 ? 3.741 1.254 -3.429 1.00 94.41 11 A 1 ATOM 82 O O . LEU A 1 11 ? 4.635 0.907 -4.196 1.00 93.74 11 A 1 ATOM 83 C CB . LEU A 1 11 ? 4.610 2.004 -1.220 1.00 92.72 11 A 1 ATOM 84 C CG . LEU A 1 11 ? 6.113 1.790 -1.338 1.00 90.23 11 A 1 ATOM 85 C CD1 . LEU A 1 11 ? 6.829 3.127 -1.433 1.00 88.35 11 A 1 ATOM 86 C CD2 . LEU A 1 11 ? 6.636 0.989 -0.161 1.00 87.33 11 A 1 ATOM 87 N N . ALA A 1 12 ? 2.584 0.622 -3.352 1.00 93.47 12 A 1 ATOM 88 C CA . ALA A 1 12 ? 2.279 -0.548 -4.169 1.00 93.76 12 A 1 ATOM 89 C C . ALA A 1 12 ? 2.147 -0.180 -5.641 1.00 94.55 12 A 1 ATOM 90 O O . ALA A 1 12 ? 2.351 -1.016 -6.520 1.00 92.92 12 A 1 ATOM 91 C CB . ALA A 1 12 ? 0.995 -1.211 -3.683 1.00 91.89 12 A 1 ATOM 92 N N . VAL A 1 13 ? 1.802 1.074 -5.922 1.00 93.06 13 A 1 ATOM 93 C CA . VAL A 1 13 ? 1.633 1.540 -7.296 1.00 92.78 13 A 1 ATOM 94 C C . VAL A 1 13 ? 2.973 1.640 -8.019 1.00 93.17 13 A 1 ATOM 95 O O . VAL A 1 13 ? 3.060 1.387 -9.224 1.00 91.14 13 A 1 ATOM 96 C CB . VAL A 1 13 ? 0.933 2.910 -7.341 1.00 91.19 13 A 1 ATOM 97 C CG1 . VAL A 1 13 ? 0.691 3.346 -8.783 1.00 85.58 13 A 1 ATOM 98 C CG2 . VAL A 1 13 ? -0.379 2.864 -6.585 1.00 86.80 13 A 1 ATOM 99 N N . MET A 1 14 ? 4.006 2.017 -7.283 1.00 92.77 14 A 1 ATOM 100 C CA . MET A 1 14 ? 5.339 2.159 -7.870 1.00 91.39 14 A 1 ATOM 101 C C . MET A 1 14 ? 6.011 0.807 -8.091 1.00 91.22 14 A 1 ATOM 102 O O . MET A 1 14 ? 6.933 0.692 -8.895 1.00 88.30 14 A 1 ATOM 103 C CB . MET A 1 14 ? 6.222 3.044 -6.987 1.00 89.11 14 A 1 ATOM 104 C CG . MET A 1 14 ? 6.748 2.349 -5.747 1.00 86.28 14 A 1 ATOM 105 S SD . MET A 1 14 ? 8.015 3.315 -4.921 1.00 81.44 14 A 1 ATOM 106 C CE . MET A 1 14 ? 8.947 2.024 -4.136 1.00 73.66 14 A 1 ATOM 107 N N . GLN A 1 15 ? 5.531 -0.198 -7.363 1.00 91.63 15 A 1 ATOM 108 C CA . GLN A 1 15 ? 6.086 -1.537 -7.495 1.00 89.07 15 A 1 ATOM 109 C C . GLN A 1 15 ? 5.450 -2.292 -8.665 1.00 85.27 15 A 1 ATOM 110 O O . GLN A 1 15 ? 4.451 -1.822 -9.221 1.00 82.50 15 A 1 ATOM 111 C CB . GLN A 1 15 ? 5.900 -2.331 -6.196 1.00 85.34 15 A 1 ATOM 112 C CG . GLN A 1 15 ? 6.864 -1.912 -5.104 1.00 82.67 15 A 1 ATOM 113 C CD . GLN A 1 15 ? 6.866 -2.866 -3.927 1.00 82.54 15 A 1 ATOM 114 O OE1 . GLN A 1 15 ? 5.927 -3.633 -3.725 1.00 79.37 15 A 1 ATOM 115 N NE2 . GLN A 1 15 ? 7.923 -2.844 -3.137 1.00 78.45 15 A 1 ATOM 116 O OXT . GLN A 1 15 ? 5.953 -3.361 -9.046 1.00 86.02 15 A 1 #