# 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_spkb37367 # _entry.id spkb37367 # 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" "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" "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 MET 2 1 n LYS 3 1 n THR 4 1 n VAL 5 1 n MET 6 1 n MET 7 1 n MET 8 1 n LEU 9 1 n ALA 10 1 n ILE 11 1 n LEU 12 1 n ALA 13 1 n THR 14 1 n ALA 15 1 n LYS 16 1 n ALA 17 # _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 14:45:31)" _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 93.49 _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 87.91 1 1 A MET 2 2 91.83 1 2 A LYS 3 2 89.19 1 3 A THR 4 2 96.04 1 4 A VAL 5 2 97.24 1 5 A MET 6 2 92.65 1 6 A MET 7 2 92.55 1 7 A MET 8 2 93.49 1 8 A LEU 9 2 95.20 1 9 A ALA 10 2 97.95 1 10 A ILE 11 2 96.79 1 11 A LEU 12 2 94.99 1 12 A ALA 13 2 97.91 1 13 A THR 14 2 95.34 1 14 A ALA 15 2 97.28 1 15 A LYS 16 2 88.11 1 16 A ALA 17 2 91.23 1 17 # _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 MET . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n MET . 6 A 6 A 7 1 n MET . 7 A 7 A 8 1 n MET . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n THR . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n LYS . 16 A 16 A 17 1 n ALA . 17 A 17 # _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 ? -8.169 6.695 6.686 1.00 93.06 1 A 1 ATOM 2 C CA . MET A 1 1 ? -8.049 5.741 5.559 1.00 94.79 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.778 4.893 5.654 1.00 95.64 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.124 4.623 4.653 1.00 93.88 1 A 1 ATOM 5 C CB . MET A 1 1 ? -8.100 6.486 4.227 1.00 90.54 1 A 1 ATOM 6 C CG . MET A 1 1 ? -9.467 7.094 3.977 1.00 83.36 1 A 1 ATOM 7 S SD . MET A 1 1 ? -9.752 7.472 2.244 1.00 80.60 1 A 1 ATOM 8 C CE . MET A 1 1 ? -9.060 9.111 2.135 1.00 71.38 1 A 1 ATOM 9 N N . MET A 1 2 ? -6.431 4.477 6.865 1.00 96.75 2 A 1 ATOM 10 C CA . MET A 1 2 ? -5.172 3.770 7.128 1.00 97.37 2 A 1 ATOM 11 C C . MET A 1 2 ? -5.099 2.429 6.385 1.00 97.73 2 A 1 ATOM 12 O O . MET A 1 2 ? -4.077 2.113 5.782 1.00 96.96 2 A 1 ATOM 13 C CB . MET A 1 2 ? -5.023 3.584 8.637 1.00 96.34 2 A 1 ATOM 14 C CG . MET A 1 2 ? -3.636 3.117 9.031 1.00 90.93 2 A 1 ATOM 15 S SD . MET A 1 2 ? -3.384 3.091 10.820 1.00 85.17 2 A 1 ATOM 16 C CE . MET A 1 2 ? -4.373 1.664 11.275 1.00 73.38 2 A 1 ATOM 17 N N . LYS A 1 3 ? -6.195 1.651 6.379 1.00 96.36 3 A 1 ATOM 18 C CA . LYS A 1 3 ? -6.246 0.359 5.683 1.00 97.07 3 A 1 ATOM 19 C C . LYS A 1 3 ? -6.055 0.512 4.178 1.00 97.53 3 A 1 ATOM 20 O O . LYS A 1 3 ? -5.343 -0.282 3.573 1.00 97.04 3 A 1 ATOM 21 C CB . LYS A 1 3 ? -7.566 -0.361 5.976 1.00 96.32 3 A 1 ATOM 22 C CG . LYS A 1 3 ? -7.546 -1.099 7.310 1.00 88.35 3 A 1 ATOM 23 C CD . LYS A 1 3 ? -8.793 -1.962 7.460 1.00 84.65 3 A 1 ATOM 24 C CE . LYS A 1 3 ? -8.722 -2.819 8.715 1.00 76.41 3 A 1 ATOM 25 N NZ . LYS A 1 3 ? -9.917 -3.699 8.851 1.00 68.98 3 A 1 ATOM 26 N N . THR A 1 4 ? -6.645 1.521 3.587 1.00 97.35 4 A 1 ATOM 27 C CA . THR A 1 4 ? -6.539 1.777 2.152 1.00 97.70 4 A 1 ATOM 28 C C . THR A 1 4 ? -5.101 2.097 1.760 1.00 97.99 4 A 1 ATOM 29 O O . THR A 1 4 ? -4.594 1.558 0.778 1.00 97.44 4 A 1 ATOM 30 C CB . THR A 1 4 ? -7.457 2.936 1.746 1.00 97.26 4 A 1 ATOM 31 O OG1 . THR A 1 4 ? -8.714 2.802 2.382 1.00 92.96 4 A 1 ATOM 32 C CG2 . THR A 1 4 ? -7.686 2.961 0.246 1.00 91.61 4 A 1 ATOM 33 N N . VAL A 1 5 ? -4.441 2.920 2.543 1.00 97.98 5 A 1 ATOM 34 C CA . VAL A 1 5 ? -3.043 3.285 2.308 1.00 98.09 5 A 1 ATOM 35 C C . VAL A 1 5 ? -2.134 2.069 2.482 1.00 98.17 5 A 1 ATOM 36 O O . VAL A 1 5 ? -1.260 1.828 1.651 1.00 97.84 5 A 1 ATOM 37 C CB . VAL A 1 5 ? -2.623 4.437 3.235 1.00 97.83 5 A 1 ATOM 38 C CG1 . VAL A 1 5 ? -1.150 4.780 3.075 1.00 95.59 5 A 1 ATOM 39 C CG2 . VAL A 1 5 ? -3.452 5.681 2.939 1.00 95.19 5 A 1 ATOM 40 N N . MET A 1 6 ? -2.363 1.289 3.523 1.00 97.94 6 A 1 ATOM 41 C CA . MET A 1 6 ? -1.583 0.073 3.775 1.00 97.90 6 A 1 ATOM 42 C C . MET A 1 6 ? -1.751 -0.950 2.651 1.00 98.01 6 A 1 ATOM 43 O O . MET A 1 6 ? -0.768 -1.533 2.199 1.00 97.88 6 A 1 ATOM 44 C CB . MET A 1 6 ? -1.995 -0.535 5.115 1.00 97.67 6 A 1 ATOM 45 C CG . MET A 1 6 ? -1.383 0.223 6.284 1.00 92.18 6 A 1 ATOM 46 S SD . MET A 1 6 ? 0.384 -0.063 6.434 1.00 84.77 6 A 1 ATOM 47 C CE . MET A 1 6 ? 0.421 -0.943 7.998 1.00 74.87 6 A 1 ATOM 48 N N . MET A 1 7 ? -2.969 -1.146 2.173 1.00 97.72 7 A 1 ATOM 49 C CA . MET A 1 7 ? -3.228 -2.046 1.046 1.00 97.77 7 A 1 ATOM 50 C C . MET A 1 7 ? -2.542 -1.550 -0.225 1.00 98.06 7 A 1 ATOM 51 O O . MET A 1 7 ? -1.892 -2.329 -0.917 1.00 97.86 7 A 1 ATOM 52 C CB . MET A 1 7 ? -4.730 -2.203 0.816 1.00 97.45 7 A 1 ATOM 53 C CG . MET A 1 7 ? -5.340 -3.212 1.777 1.00 91.87 7 A 1 ATOM 54 S SD . MET A 1 7 ? -6.980 -3.788 1.272 1.00 84.70 7 A 1 ATOM 55 C CE . MET A 1 7 ? -8.005 -2.543 2.034 1.00 74.99 7 A 1 ATOM 56 N N . MET A 1 8 ? -2.644 -0.271 -0.496 1.00 97.74 8 A 1 ATOM 57 C CA . MET A 1 8 ? -2.011 0.322 -1.672 1.00 97.85 8 A 1 ATOM 58 C C . MET A 1 8 ? -0.489 0.191 -1.603 1.00 98.11 8 A 1 ATOM 59 O O . MET A 1 8 ? 0.152 -0.178 -2.585 1.00 97.93 8 A 1 ATOM 60 C CB . MET A 1 8 ? -2.445 1.780 -1.786 1.00 97.79 8 A 1 ATOM 61 C CG . MET A 1 8 ? -2.238 2.319 -3.187 1.00 94.03 8 A 1 ATOM 62 S SD . MET A 1 8 ? -2.959 3.950 -3.400 1.00 87.26 8 A 1 ATOM 63 C CE . MET A 1 8 ? -2.630 4.213 -5.140 1.00 77.24 8 A 1 ATOM 64 N N . LEU A 1 9 ? 0.079 0.437 -0.434 1.00 97.84 9 A 1 ATOM 65 C CA . LEU A 1 9 ? 1.515 0.308 -0.209 1.00 97.75 9 A 1 ATOM 66 C C . LEU A 1 9 ? 1.976 -1.139 -0.368 1.00 98.00 9 A 1 ATOM 67 O O . LEU A 1 9 ? 3.011 -1.388 -0.986 1.00 97.88 9 A 1 ATOM 68 C CB . LEU A 1 9 ? 1.842 0.837 1.190 1.00 97.42 9 A 1 ATOM 69 C CG . LEU A 1 9 ? 3.342 0.984 1.455 1.00 91.44 9 A 1 ATOM 70 C CD1 . LEU A 1 9 ? 3.942 2.122 0.640 1.00 90.34 9 A 1 ATOM 71 C CD2 . LEU A 1 9 ? 3.581 1.255 2.934 1.00 90.94 9 A 1 ATOM 72 N N . ALA A 1 10 ? 1.211 -2.091 0.164 1.00 98.06 10 A 1 ATOM 73 C CA . ALA A 1 10 ? 1.523 -3.512 0.044 1.00 98.06 10 A 1 ATOM 74 C C . ALA A 1 10 ? 1.492 -3.974 -1.415 1.00 98.22 10 A 1 ATOM 75 O O . ALA A 1 10 ? 2.387 -4.695 -1.854 1.00 97.75 10 A 1 ATOM 76 C CB . ALA A 1 10 ? 0.542 -4.313 0.900 1.00 97.66 10 A 1 ATOM 77 N N . ILE A 1 11 ? 0.502 -3.539 -2.171 1.00 98.06 11 A 1 ATOM 78 C CA . ILE A 1 11 ? 0.386 -3.865 -3.593 1.00 97.96 11 A 1 ATOM 79 C C . ILE A 1 11 ? 1.565 -3.274 -4.368 1.00 98.10 11 A 1 ATOM 80 O O . ILE A 1 11 ? 2.182 -3.967 -5.180 1.00 97.68 11 A 1 ATOM 81 C CB . ILE A 1 11 ? -0.964 -3.376 -4.155 1.00 97.73 11 A 1 ATOM 82 C CG1 . ILE A 1 11 ? -2.126 -4.183 -3.541 1.00 96.41 11 A 1 ATOM 83 C CG2 . ILE A 1 11 ? -1.004 -3.506 -5.683 1.00 95.80 11 A 1 ATOM 84 C CD1 . ILE A 1 11 ? -3.480 -3.515 -3.715 1.00 92.62 11 A 1 ATOM 85 N N . LEU A 1 12 ? 1.907 -2.031 -4.093 1.00 98.07 12 A 1 ATOM 86 C CA . LEU A 1 12 ? 3.034 -1.373 -4.750 1.00 97.83 12 A 1 ATOM 87 C C . LEU A 1 12 ? 4.355 -2.063 -4.420 1.00 97.94 12 A 1 ATOM 88 O O . LEU A 1 12 ? 5.188 -2.247 -5.307 1.00 97.38 12 A 1 ATOM 89 C CB . LEU A 1 12 ? 3.085 0.099 -4.329 1.00 97.34 12 A 1 ATOM 90 C CG . LEU A 1 12 ? 1.997 0.969 -4.960 1.00 92.12 12 A 1 ATOM 91 C CD1 . LEU A 1 12 ? 1.950 2.327 -4.270 1.00 89.50 12 A 1 ATOM 92 C CD2 . LEU A 1 12 ? 2.242 1.183 -6.447 1.00 89.71 12 A 1 ATOM 93 N N . ALA A 1 13 ? 4.541 -2.463 -3.170 1.00 98.13 13 A 1 ATOM 94 C CA . ALA A 1 13 ? 5.737 -3.188 -2.754 1.00 98.02 13 A 1 ATOM 95 C C . ALA A 1 13 ? 5.839 -4.545 -3.452 1.00 98.19 13 A 1 ATOM 96 O O . ALA A 1 13 ? 6.912 -4.915 -3.926 1.00 97.67 13 A 1 ATOM 97 C CB . ALA A 1 13 ? 5.725 -3.345 -1.235 1.00 97.54 13 A 1 ATOM 98 N N . THR A 1 14 ? 4.731 -5.263 -3.555 1.00 98.03 14 A 1 ATOM 99 C CA . THR A 1 14 ? 4.683 -6.556 -4.240 1.00 97.69 14 A 1 ATOM 100 C C . THR A 1 14 ? 4.927 -6.398 -5.737 1.00 97.71 14 A 1 ATOM 101 O O . THR A 1 14 ? 5.645 -7.200 -6.330 1.00 96.41 14 A 1 ATOM 102 C CB . THR A 1 14 ? 3.336 -7.244 -3.996 1.00 96.60 14 A 1 ATOM 103 O OG1 . THR A 1 14 ? 3.097 -7.344 -2.601 1.00 90.90 14 A 1 ATOM 104 C CG2 . THR A 1 14 ? 3.311 -8.654 -4.563 1.00 90.07 14 A 1 ATOM 105 N N . ALA A 1 15 ? 4.377 -5.373 -6.340 1.00 97.82 15 A 1 ATOM 106 C CA . ALA A 1 15 ? 4.559 -5.103 -7.764 1.00 97.59 15 A 1 ATOM 107 C C . ALA A 1 15 ? 6.005 -4.728 -8.106 1.00 97.69 15 A 1 ATOM 108 O O . ALA A 1 15 ? 6.476 -5.018 -9.203 1.00 96.55 15 A 1 ATOM 109 C CB . ALA A 1 15 ? 3.598 -3.992 -8.187 1.00 96.74 15 A 1 ATOM 110 N N . LYS A 1 16 ? 6.705 -4.096 -7.180 1.00 96.22 16 A 1 ATOM 111 C CA . LYS A 1 16 ? 8.113 -3.734 -7.357 1.00 95.38 16 A 1 ATOM 112 C C . LYS A 1 16 ? 9.050 -4.925 -7.205 1.00 94.36 16 A 1 ATOM 113 O O . LYS A 1 16 ? 10.133 -4.911 -7.786 1.00 92.18 16 A 1 ATOM 114 C CB . LYS A 1 16 ? 8.505 -2.644 -6.352 1.00 93.99 16 A 1 ATOM 115 C CG . LYS A 1 16 ? 8.049 -1.259 -6.786 1.00 86.26 16 A 1 ATOM 116 C CD . LYS A 1 16 ? 8.504 -0.218 -5.776 1.00 83.66 16 A 1 ATOM 117 C CE . LYS A 1 16 ? 8.185 1.186 -6.267 1.00 79.15 16 A 1 ATOM 118 N NZ . LYS A 1 16 ? 8.728 2.207 -5.339 1.00 71.78 16 A 1 ATOM 119 N N . ALA A 1 17 ? 8.656 -5.915 -6.421 1.00 95.94 17 A 1 ATOM 120 C CA . ALA A 1 17 ? 9.459 -7.110 -6.175 1.00 94.45 17 A 1 ATOM 121 C C . ALA A 1 17 ? 9.459 -8.017 -7.399 1.00 93.20 17 A 1 ATOM 122 O O . ALA A 1 17 ? 10.539 -8.544 -7.744 1.00 89.21 17 A 1 ATOM 123 C CB . ALA A 1 17 ? 8.933 -7.837 -4.937 1.00 91.49 17 A 1 ATOM 124 O OXT . ALA A 1 17 ? 8.391 -8.200 -8.011 1.00 83.08 17 A 1 #