# 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_377 # _entry.id 377 # 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" "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" "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 VAL 3 1 n LEU 4 1 n ILE 5 1 n LEU 6 1 n ALA 7 1 n CYS 8 1 n LEU 9 1 n VAL 10 1 n ALA 11 1 n LEU 12 1 n ALA 13 1 n LEU 14 1 n ALA 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 @ 2025-05-28 22:07:45)" _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 96.37 _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 91.61 1 1 A LYS 2 2 93.90 1 2 A VAL 3 2 97.76 1 3 A LEU 4 2 96.91 1 4 A ILE 5 2 97.71 1 5 A LEU 6 2 96.59 1 6 A ALA 7 2 98.53 1 7 A CYS 8 2 97.84 1 8 A LEU 9 2 97.32 1 9 A VAL 10 2 98.00 1 10 A ALA 11 2 98.48 1 11 A LEU 12 2 96.07 1 12 A ALA 13 2 98.08 1 13 A LEU 14 2 95.68 1 14 A ALA 15 2 93.76 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 LYS . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n CYS . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 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 ? 1.945 10.101 2.153 1.00 95.82 1 A 1 ATOM 2 C CA . MET A 1 1 ? 0.528 9.682 2.238 1.00 96.32 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.406 8.247 2.745 1.00 96.80 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.219 7.398 2.411 1.00 95.36 1 A 1 ATOM 5 C CB . MET A 1 1 ? -0.119 9.776 0.860 1.00 94.48 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.674 11.163 0.580 1.00 91.00 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.601 11.202 -0.956 1.00 86.89 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.930 12.950 -1.088 1.00 76.22 1 A 1 ATOM 9 N N . LYS A 1 2 ? -0.607 7.999 3.550 1.00 97.42 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -0.843 6.660 4.102 1.00 97.86 2 A 1 ATOM 11 C C . LYS A 1 2 ? -1.535 5.766 3.076 1.00 98.19 2 A 1 ATOM 12 O O . LYS A 1 2 ? -1.396 4.546 3.108 1.00 97.92 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -1.705 6.770 5.353 1.00 97.37 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -1.068 7.598 6.448 1.00 94.51 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -2.053 7.886 7.557 1.00 91.75 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -1.424 8.750 8.631 1.00 87.65 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -1.332 10.155 8.190 1.00 82.44 2 A 1 ATOM 18 N N . VAL A 1 3 ? -2.278 6.376 2.195 1.00 98.26 3 A 1 ATOM 19 C CA . VAL A 1 3 ? -3.011 5.642 1.163 1.00 98.42 3 A 1 ATOM 20 C C . VAL A 1 3 ? -2.046 4.897 0.246 1.00 98.58 3 A 1 ATOM 21 O O . VAL A 1 3 ? -2.306 3.764 -0.172 1.00 98.35 3 A 1 ATOM 22 C CB . VAL A 1 3 ? -3.879 6.593 0.321 1.00 98.11 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? -4.933 5.806 -0.434 1.00 96.47 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? -4.535 7.651 1.189 1.00 96.12 3 A 1 ATOM 25 N N . LEU A 1 4 ? -0.947 5.547 -0.069 1.00 98.41 4 A 1 ATOM 26 C CA . LEU A 1 4 ? 0.060 4.951 -0.944 1.00 98.48 4 A 1 ATOM 27 C C . LEU A 1 4 ? 0.640 3.689 -0.318 1.00 98.57 4 A 1 ATOM 28 O O . LEU A 1 4 ? 0.847 2.679 -0.992 1.00 98.40 4 A 1 ATOM 29 C CB . LEU A 1 4 ? 1.178 5.962 -1.210 1.00 98.35 4 A 1 ATOM 30 C CG . LEU A 1 4 ? 1.123 6.585 -2.600 1.00 96.12 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? 0.164 7.755 -2.635 1.00 93.66 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? 2.515 7.025 -3.032 1.00 93.31 4 A 1 ATOM 33 N N . ILE A 1 5 ? 0.895 3.759 0.969 1.00 98.35 5 A 1 ATOM 34 C CA . ILE A 1 5 ? 1.447 2.628 1.706 1.00 98.28 5 A 1 ATOM 35 C C . ILE A 1 5 ? 0.475 1.456 1.677 1.00 98.32 5 A 1 ATOM 36 O O . ILE A 1 5 ? 0.870 0.302 1.509 1.00 98.24 5 A 1 ATOM 37 C CB . ILE A 1 5 ? 1.738 3.022 3.163 1.00 98.29 5 A 1 ATOM 38 C CG1 . ILE A 1 5 ? 2.516 4.346 3.229 1.00 97.55 5 A 1 ATOM 39 C CG2 . ILE A 1 5 ? 2.512 1.907 3.857 1.00 97.32 5 A 1 ATOM 40 C CD1 . ILE A 1 5 ? 3.848 4.278 2.510 1.00 95.36 5 A 1 ATOM 41 N N . LEU A 1 6 ? -0.780 1.771 1.867 1.00 98.53 6 A 1 ATOM 42 C CA . LEU A 1 6 ? -1.822 0.752 1.883 1.00 98.49 6 A 1 ATOM 43 C C . LEU A 1 6 ? -1.920 0.066 0.527 1.00 98.58 6 A 1 ATOM 44 O O . LEU A 1 6 ? -2.015 -1.159 0.436 1.00 98.51 6 A 1 ATOM 45 C CB . LEU A 1 6 ? -3.168 1.393 2.241 1.00 98.32 6 A 1 ATOM 46 C CG . LEU A 1 6 ? -3.727 0.977 3.594 1.00 94.08 6 A 1 ATOM 47 C CD1 . LEU A 1 6 ? -3.991 -0.516 3.620 1.00 92.77 6 A 1 ATOM 48 C CD2 . LEU A 1 6 ? -2.786 1.380 4.705 1.00 93.42 6 A 1 ATOM 49 N N . ALA A 1 7 ? -1.913 0.877 -0.519 1.00 98.55 7 A 1 ATOM 50 C CA . ALA A 1 7 ? -2.008 0.356 -1.879 1.00 98.55 7 A 1 ATOM 51 C C . ALA A 1 7 ? -0.826 -0.553 -2.196 1.00 98.65 7 A 1 ATOM 52 O O . ALA A 1 7 ? -0.987 -1.610 -2.811 1.00 98.48 7 A 1 ATOM 53 C CB . ALA A 1 7 ? -2.063 1.513 -2.869 1.00 98.40 7 A 1 ATOM 54 N N . CYS A 1 8 ? 0.341 -0.143 -1.769 1.00 98.28 8 A 1 ATOM 55 C CA . CYS A 1 8 ? 1.556 -0.913 -2.012 1.00 98.34 8 A 1 ATOM 56 C C . CYS A 1 8 ? 1.519 -2.237 -1.256 1.00 98.45 8 A 1 ATOM 57 O O . CYS A 1 8 ? 1.907 -3.277 -1.783 1.00 98.15 8 A 1 ATOM 58 C CB . CYS A 1 8 ? 2.774 -0.101 -1.580 1.00 98.17 8 A 1 ATOM 59 S SG . CYS A 1 8 ? 4.313 -0.828 -2.152 1.00 95.63 8 A 1 ATOM 60 N N . LEU A 1 9 ? 1.055 -2.179 -0.032 1.00 98.42 9 A 1 ATOM 61 C CA . LEU A 1 9 ? 0.958 -3.370 0.806 1.00 98.46 9 A 1 ATOM 62 C C . LEU A 1 9 ? -0.013 -4.380 0.216 1.00 98.62 9 A 1 ATOM 63 O O . LEU A 1 9 ? 0.273 -5.576 0.161 1.00 98.50 9 A 1 ATOM 64 C CB . LEU A 1 9 ? 0.496 -2.973 2.207 1.00 98.29 9 A 1 ATOM 65 C CG . LEU A 1 9 ? 1.300 -3.646 3.307 1.00 96.67 9 A 1 ATOM 66 C CD1 . LEU A 1 9 ? 2.562 -2.851 3.590 1.00 94.79 9 A 1 ATOM 67 C CD2 . LEU A 1 9 ? 0.467 -3.790 4.564 1.00 94.80 9 A 1 ATOM 68 N N . VAL A 1 10 ? -1.149 -3.888 -0.214 1.00 98.54 10 A 1 ATOM 69 C CA . VAL A 1 10 ? -2.175 -4.745 -0.802 1.00 98.49 10 A 1 ATOM 70 C C . VAL A 1 10 ? -1.662 -5.405 -2.069 1.00 98.60 10 A 1 ATOM 71 O O . VAL A 1 10 ? -1.869 -6.600 -2.289 1.00 98.47 10 A 1 ATOM 72 C CB . VAL A 1 10 ? -3.437 -3.939 -1.123 1.00 98.22 10 A 1 ATOM 73 C CG1 . VAL A 1 10 ? -4.454 -4.809 -1.842 1.00 96.79 10 A 1 ATOM 74 C CG2 . VAL A 1 10 ? -4.037 -3.377 0.152 1.00 96.89 10 A 1 ATOM 75 N N . ALA A 1 11 ? -1.012 -4.619 -2.900 1.00 98.53 11 A 1 ATOM 76 C CA . ALA A 1 11 ? -0.475 -5.127 -4.157 1.00 98.55 11 A 1 ATOM 77 C C . ALA A 1 11 ? 0.595 -6.181 -3.901 1.00 98.66 11 A 1 ATOM 78 O O . ALA A 1 11 ? 0.665 -7.190 -4.601 1.00 98.37 11 A 1 ATOM 79 C CB . ALA A 1 11 ? 0.104 -3.979 -4.967 1.00 98.29 11 A 1 ATOM 80 N N . LEU A 1 12 ? 1.414 -5.943 -2.904 1.00 98.46 12 A 1 ATOM 81 C CA . LEU A 1 12 ? 2.482 -6.870 -2.548 1.00 98.35 12 A 1 ATOM 82 C C . LEU A 1 12 ? 1.917 -8.182 -2.038 1.00 98.49 12 A 1 ATOM 83 O O . LEU A 1 12 ? 2.365 -9.259 -2.434 1.00 98.13 12 A 1 ATOM 84 C CB . LEU A 1 12 ? 3.371 -6.249 -1.474 1.00 97.95 12 A 1 ATOM 85 C CG . LEU A 1 12 ? 4.706 -6.960 -1.313 1.00 94.20 12 A 1 ATOM 86 C CD1 . LEU A 1 12 ? 5.687 -6.454 -2.359 1.00 91.41 12 A 1 ATOM 87 C CD2 . LEU A 1 12 ? 5.260 -6.752 0.079 1.00 91.60 12 A 1 ATOM 88 N N . ALA A 1 13 ? 0.950 -8.092 -1.163 1.00 98.20 13 A 1 ATOM 89 C CA . ALA A 1 13 ? 0.320 -9.272 -0.584 1.00 98.21 13 A 1 ATOM 90 C C . ALA A 1 13 ? -0.464 -10.049 -1.628 1.00 98.39 13 A 1 ATOM 91 O O . ALA A 1 13 ? -0.538 -11.276 -1.578 1.00 97.85 13 A 1 ATOM 92 C CB . ALA A 1 13 ? -0.599 -8.857 0.555 1.00 97.77 13 A 1 ATOM 93 N N . LEU A 1 14 ? -1.059 -9.326 -2.553 1.00 98.16 14 A 1 ATOM 94 C CA . LEU A 1 14 ? -1.854 -9.940 -3.609 1.00 98.02 14 A 1 ATOM 95 C C . LEU A 1 14 ? -0.983 -10.778 -4.526 1.00 98.12 14 A 1 ATOM 96 O O . LEU A 1 14 ? -1.322 -11.919 -4.854 1.00 97.34 14 A 1 ATOM 97 C CB . LEU A 1 14 ? -2.570 -8.862 -4.418 1.00 97.35 14 A 1 ATOM 98 C CG . LEU A 1 14 ? -3.910 -9.318 -4.974 1.00 94.42 14 A 1 ATOM 99 C CD1 . LEU A 1 14 ? -4.969 -8.259 -4.736 1.00 91.55 14 A 1 ATOM 100 C CD2 . LEU A 1 14 ? -3.793 -9.621 -6.458 1.00 90.49 14 A 1 ATOM 101 N N . ALA A 1 15 ? 0.117 -10.214 -4.949 1.00 97.30 15 A 1 ATOM 102 C CA . ALA A 1 15 ? 1.040 -10.899 -5.845 1.00 96.24 15 A 1 ATOM 103 C C . ALA A 1 15 ? 1.800 -11.977 -5.092 1.00 95.71 15 A 1 ATOM 104 O O . ALA A 1 15 ? 1.663 -13.170 -5.441 1.00 93.08 15 A 1 ATOM 105 C CB . ALA A 1 15 ? 2.003 -9.894 -6.467 1.00 94.11 15 A 1 ATOM 106 O OXT . ALA A 1 15 ? 2.532 -11.632 -4.178 1.00 86.13 15 A 1 #