# 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_855 # _entry.id 855 # 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 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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 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" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "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 ARG 2 1 n SER 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n GLY 7 1 n THR 8 1 n LEU 9 1 n CYS 10 1 n LEU 11 1 n LEU 12 1 n ALA 13 1 n VAL 14 1 n ALA 15 1 n LEU 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 @ 2025-05-29 12:43:31)" _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 93.90 _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 84.63 1 1 A ARG 2 2 86.01 1 2 A SER 3 2 94.60 1 3 A LEU 4 2 93.28 1 4 A LEU 5 2 95.01 1 5 A LEU 6 2 95.80 1 6 A GLY 7 2 97.65 1 7 A THR 8 2 96.14 1 8 A LEU 9 2 96.52 1 9 A CYS 10 2 97.19 1 10 A LEU 11 2 96.41 1 11 A LEU 12 2 95.30 1 12 A ALA 13 2 98.02 1 13 A VAL 14 2 97.03 1 14 A ALA 15 2 97.87 1 15 A LEU 16 2 93.92 1 16 A ALA 17 2 89.43 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 ARG . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n GLY . 7 A 7 A 8 1 n THR . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n CYS . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n LEU . 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 ? -8.083 -2.135 11.872 1.00 90.86 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.771 -1.549 11.551 1.00 90.86 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.572 -1.468 10.042 1.00 92.11 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.300 -2.471 9.394 1.00 89.23 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.656 -2.402 12.146 1.00 86.48 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.585 -2.277 13.657 1.00 82.97 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.305 -3.320 14.353 1.00 77.82 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.222 -2.657 16.006 1.00 66.68 1 A 1 ATOM 9 N N . ARG A 1 2 ? -6.724 -0.296 9.507 1.00 94.61 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -6.542 -0.079 8.072 1.00 95.10 2 A 1 ATOM 11 C C . ARG A 1 2 ? -5.293 0.745 7.793 1.00 96.13 2 A 1 ATOM 12 O O . ARG A 1 2 ? -5.019 1.089 6.640 1.00 94.73 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -7.774 0.613 7.497 1.00 93.07 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -8.978 -0.298 7.500 1.00 87.38 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -10.044 0.243 8.449 1.00 84.42 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -11.016 1.054 7.725 1.00 78.95 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -12.204 1.394 8.191 1.00 78.31 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -12.575 1.063 9.406 1.00 71.18 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -13.037 2.075 7.428 1.00 72.22 2 A 1 ATOM 20 N N . SER A 1 3 ? -4.529 1.055 8.824 1.00 95.70 3 A 1 ATOM 21 C CA . SER A 1 3 ? -3.311 1.853 8.679 1.00 96.81 3 A 1 ATOM 22 C C . SER A 1 3 ? -2.271 1.130 7.831 1.00 97.56 3 A 1 ATOM 23 O O . SER A 1 3 ? -1.502 1.762 7.110 1.00 96.80 3 A 1 ATOM 24 C CB . SER A 1 3 ? -2.725 2.173 10.047 1.00 95.28 3 A 1 ATOM 25 O OG . SER A 1 3 ? -3.652 2.915 10.816 1.00 85.47 3 A 1 ATOM 26 N N . LEU A 1 4 ? -2.275 -0.203 7.909 1.00 94.77 4 A 1 ATOM 27 C CA . LEU A 1 4 ? -1.330 -0.994 7.122 1.00 95.94 4 A 1 ATOM 28 C C . LEU A 1 4 ? -1.596 -0.828 5.632 1.00 97.16 4 A 1 ATOM 29 O O . LEU A 1 4 ? -0.665 -0.762 4.829 1.00 96.24 4 A 1 ATOM 30 C CB . LEU A 1 4 ? -1.429 -2.469 7.511 1.00 95.56 4 A 1 ATOM 31 C CG . LEU A 1 4 ? -0.943 -2.760 8.928 1.00 92.51 4 A 1 ATOM 32 C CD1 . LEU A 1 4 ? -1.177 -4.220 9.275 1.00 87.60 4 A 1 ATOM 33 C CD2 . LEU A 1 4 ? 0.537 -2.424 9.070 1.00 86.45 4 A 1 ATOM 34 N N . LEU A 1 5 ? -2.864 -0.762 5.267 1.00 96.45 5 A 1 ATOM 35 C CA . LEU A 1 5 ? -3.233 -0.570 3.867 1.00 96.71 5 A 1 ATOM 36 C C . LEU A 1 5 ? -2.738 0.782 3.372 1.00 97.31 5 A 1 ATOM 37 O O . LEU A 1 5 ? -2.146 0.883 2.297 1.00 97.05 5 A 1 ATOM 38 C CB . LEU A 1 5 ? -4.750 -0.667 3.711 1.00 96.86 5 A 1 ATOM 39 C CG . LEU A 1 5 ? -5.305 -2.055 4.019 1.00 94.19 5 A 1 ATOM 40 C CD1 . LEU A 1 5 ? -6.824 -2.026 4.035 1.00 91.07 5 A 1 ATOM 41 C CD2 . LEU A 1 5 ? -4.815 -3.067 2.992 1.00 90.42 5 A 1 ATOM 42 N N . LEU A 1 6 ? -2.967 1.801 4.164 1.00 97.90 6 A 1 ATOM 43 C CA . LEU A 1 6 ? -2.529 3.148 3.811 1.00 97.85 6 A 1 ATOM 44 C C . LEU A 1 6 ? -1.009 3.228 3.776 1.00 98.01 6 A 1 ATOM 45 O O . LEU A 1 6 ? -0.431 3.825 2.868 1.00 97.60 6 A 1 ATOM 46 C CB . LEU A 1 6 ? -3.095 4.165 4.811 1.00 97.48 6 A 1 ATOM 47 C CG . LEU A 1 6 ? -4.478 4.702 4.457 1.00 94.57 6 A 1 ATOM 48 C CD1 . LEU A 1 6 ? -4.403 5.546 3.198 1.00 92.25 6 A 1 ATOM 49 C CD2 . LEU A 1 6 ? -5.475 3.579 4.266 1.00 90.77 6 A 1 ATOM 50 N N . GLY A 1 7 ? -0.365 2.621 4.770 1.00 97.43 7 A 1 ATOM 51 C CA . GLY A 1 7 ? 1.093 2.626 4.839 1.00 97.48 7 A 1 ATOM 52 C C . GLY A 1 7 ? 1.727 1.924 3.655 1.00 98.02 7 A 1 ATOM 53 O O . GLY A 1 7 ? 2.673 2.429 3.048 1.00 97.67 7 A 1 ATOM 54 N N . THR A 1 8 ? 1.185 0.759 3.316 1.00 97.62 8 A 1 ATOM 55 C CA . THR A 1 8 ? 1.709 -0.012 2.191 1.00 97.82 8 A 1 ATOM 56 C C . THR A 1 8 ? 1.516 0.742 0.883 1.00 98.10 8 A 1 ATOM 57 O O . THR A 1 8 ? 2.422 0.806 0.051 1.00 97.74 8 A 1 ATOM 58 C CB . THR A 1 8 ? 1.021 -1.376 2.103 1.00 97.51 8 A 1 ATOM 59 O OG1 . THR A 1 8 ? 1.199 -2.076 3.330 1.00 92.60 8 A 1 ATOM 60 C CG2 . THR A 1 8 ? 1.624 -2.206 0.983 1.00 91.58 8 A 1 ATOM 61 N N . LEU A 1 9 ? 0.338 1.315 0.707 1.00 97.85 9 A 1 ATOM 62 C CA . LEU A 1 9 ? 0.051 2.085 -0.499 1.00 97.87 9 A 1 ATOM 63 C C . LEU A 1 9 ? 0.978 3.288 -0.602 1.00 98.05 9 A 1 ATOM 64 O O . LEU A 1 9 ? 1.464 3.611 -1.688 1.00 97.79 9 A 1 ATOM 65 C CB . LEU A 1 9 ? -1.406 2.541 -0.482 1.00 97.70 9 A 1 ATOM 66 C CG . LEU A 1 9 ? -2.392 1.409 -0.758 1.00 96.23 9 A 1 ATOM 67 C CD1 . LEU A 1 9 ? -3.809 1.854 -0.436 1.00 93.54 9 A 1 ATOM 68 C CD2 . LEU A 1 9 ? -2.303 0.972 -2.213 1.00 93.10 9 A 1 ATOM 69 N N . CYS A 1 10 ? 1.240 3.926 0.512 1.00 98.06 10 A 1 ATOM 70 C CA . CYS A 1 10 ? 2.136 5.073 0.535 1.00 98.05 10 A 1 ATOM 71 C C . CYS A 1 10 ? 3.551 4.666 0.143 1.00 98.13 10 A 1 ATOM 72 O O . CYS A 1 10 ? 4.203 5.351 -0.639 1.00 97.60 10 A 1 ATOM 73 C CB . CYS A 1 10 ? 2.143 5.708 1.920 1.00 97.66 10 A 1 ATOM 74 S SG . CYS A 1 10 ? 0.646 6.668 2.235 1.00 93.64 10 A 1 ATOM 75 N N . LEU A 1 11 ? 4.001 3.540 0.680 1.00 97.85 11 A 1 ATOM 76 C CA . LEU A 1 11 ? 5.339 3.052 0.358 1.00 98.01 11 A 1 ATOM 77 C C . LEU A 1 11 ? 5.458 2.739 -1.127 1.00 98.27 11 A 1 ATOM 78 O O . LEU A 1 11 ? 6.467 3.060 -1.758 1.00 98.03 11 A 1 ATOM 79 C CB . LEU A 1 11 ? 5.648 1.805 1.181 1.00 97.78 11 A 1 ATOM 80 C CG . LEU A 1 11 ? 5.953 2.110 2.646 1.00 95.34 11 A 1 ATOM 81 C CD1 . LEU A 1 11 ? 5.992 0.828 3.459 1.00 93.20 11 A 1 ATOM 82 C CD2 . LEU A 1 11 ? 7.285 2.841 2.770 1.00 92.77 11 A 1 ATOM 83 N N . LEU A 1 12 ? 4.425 2.127 -1.677 1.00 97.76 12 A 1 ATOM 84 C CA . LEU A 1 12 ? 4.417 1.814 -3.101 1.00 97.66 12 A 1 ATOM 85 C C . LEU A 1 12 ? 4.454 3.088 -3.928 1.00 97.98 12 A 1 ATOM 86 O O . LEU A 1 12 ? 5.165 3.167 -4.932 1.00 97.68 12 A 1 ATOM 87 C CB . LEU A 1 12 ? 3.171 1.004 -3.440 1.00 97.37 12 A 1 ATOM 88 C CG . LEU A 1 12 ? 3.263 -0.450 -2.981 1.00 92.83 12 A 1 ATOM 89 C CD1 . LEU A 1 12 ? 1.899 -1.122 -3.058 1.00 90.23 12 A 1 ATOM 90 C CD2 . LEU A 1 12 ? 4.266 -1.211 -3.834 1.00 90.88 12 A 1 ATOM 91 N N . ALA A 1 13 ? 3.700 4.074 -3.508 1.00 98.20 13 A 1 ATOM 92 C CA . ALA A 1 13 ? 3.677 5.355 -4.202 1.00 98.16 13 A 1 ATOM 93 C C . ALA A 1 13 ? 5.049 6.019 -4.156 1.00 98.30 13 A 1 ATOM 94 O O . ALA A 1 13 ? 5.511 6.577 -5.153 1.00 97.71 13 A 1 ATOM 95 C CB . ALA A 1 13 ? 2.627 6.263 -3.579 1.00 97.74 13 A 1 ATOM 96 N N . VAL A 1 14 ? 5.705 5.938 -3.002 1.00 98.26 14 A 1 ATOM 97 C CA . VAL A 1 14 ? 7.042 6.512 -2.849 1.00 98.10 14 A 1 ATOM 98 C C . VAL A 1 14 ? 8.038 5.783 -3.734 1.00 98.32 14 A 1 ATOM 99 O O . VAL A 1 14 ? 8.911 6.401 -4.348 1.00 97.87 14 A 1 ATOM 100 C CB . VAL A 1 14 ? 7.493 6.456 -1.384 1.00 97.39 14 A 1 ATOM 101 C CG1 . VAL A 1 14 ? 8.949 6.879 -1.241 1.00 94.37 14 A 1 ATOM 102 C CG2 . VAL A 1 14 ? 6.612 7.350 -0.539 1.00 94.87 14 A 1 ATOM 103 N N . ALA A 1 15 ? 7.908 4.468 -3.811 1.00 98.03 15 A 1 ATOM 104 C CA . ALA A 1 15 ? 8.799 3.666 -4.645 1.00 97.99 15 A 1 ATOM 105 C C . ALA A 1 15 ? 8.662 4.051 -6.113 1.00 98.19 15 A 1 ATOM 106 O O . ALA A 1 15 ? 9.644 4.065 -6.856 1.00 97.57 15 A 1 ATOM 107 C CB . ALA A 1 15 ? 8.492 2.184 -4.462 1.00 97.56 15 A 1 ATOM 108 N N . LEU A 1 16 ? 7.446 4.352 -6.523 1.00 96.75 16 A 1 ATOM 109 C CA . LEU A 1 16 ? 7.193 4.768 -7.896 1.00 96.50 16 A 1 ATOM 110 C C . LEU A 1 16 ? 7.758 6.153 -8.159 1.00 96.91 16 A 1 ATOM 111 O O . LEU A 1 16 ? 8.158 6.464 -9.283 1.00 95.58 16 A 1 ATOM 112 C CB . LEU A 1 16 ? 5.689 4.760 -8.165 1.00 95.48 16 A 1 ATOM 113 C CG . LEU A 1 16 ? 5.096 3.354 -8.232 1.00 93.08 16 A 1 ATOM 114 C CD1 . LEU A 1 16 ? 3.576 3.414 -8.195 1.00 89.33 16 A 1 ATOM 115 C CD2 . LEU A 1 16 ? 5.562 2.646 -9.499 1.00 87.71 16 A 1 ATOM 116 N N . ALA A 1 17 ? 7.790 6.962 -7.125 1.00 95.00 17 A 1 ATOM 117 C CA . ALA A 1 17 ? 8.308 8.323 -7.234 1.00 93.29 17 A 1 ATOM 118 C C . ALA A 1 17 ? 9.828 8.297 -7.341 1.00 91.74 17 A 1 ATOM 119 O O . ALA A 1 17 ? 10.366 8.637 -8.409 1.00 87.81 17 A 1 ATOM 120 C CB . ALA A 1 17 ? 7.863 9.158 -6.042 1.00 89.10 17 A 1 ATOM 121 O OXT . ALA A 1 17 ? 10.474 7.938 -6.370 1.00 79.63 17 A 1 #