# 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_569 # _entry.id 569 # 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" "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 ARG 2 1 n LEU 3 1 n ALA 4 1 n VAL 5 1 n VAL 6 1 n CYS 7 1 n PHE 8 1 n CYS 9 1 n LEU 10 1 n PHE 11 1 n GLY 12 1 n LEU 13 1 n ALA 14 1 n SER 15 1 n CYS 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 @ 2025-05-31 21:43:29)" _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 91.52 _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 80.17 1 1 A ARG 2 2 83.46 1 2 A LEU 3 2 90.97 1 3 A ALA 4 2 95.96 1 4 A VAL 5 2 95.03 1 5 A VAL 6 2 95.86 1 6 A CYS 7 2 95.48 1 7 A PHE 8 2 94.00 1 8 A CYS 9 2 96.49 1 9 A LEU 10 2 94.82 1 10 A PHE 11 2 94.71 1 11 A GLY 12 2 96.45 1 12 A LEU 13 2 91.13 1 13 A ALA 14 2 91.66 1 14 A SER 15 2 87.05 1 15 A CYS 16 2 87.75 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 ARG . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n CYS . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n PHE . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n CYS . 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 ? 5.206 9.878 -1.071 1.00 85.16 1 A 1 ATOM 2 C CA . MET A 1 1 ? 3.961 9.633 -1.811 1.00 85.62 1 A 1 ATOM 3 C C . MET A 1 1 ? 3.270 8.363 -1.322 1.00 88.80 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.049 8.251 -1.375 1.00 83.79 1 A 1 ATOM 5 C CB . MET A 1 1 ? 4.254 9.506 -3.305 1.00 81.08 1 A 1 ATOM 6 C CG . MET A 1 1 ? 4.834 10.778 -3.903 1.00 77.75 1 A 1 ATOM 7 S SD . MET A 1 1 ? 5.202 10.599 -5.649 1.00 74.78 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.880 12.206 -6.001 1.00 64.36 1 A 1 ATOM 9 N N . ARG A 1 2 ? 4.057 7.426 -0.830 1.00 84.59 2 A 1 ATOM 10 C CA . ARG A 1 2 ? 3.512 6.170 -0.318 1.00 89.54 2 A 1 ATOM 11 C C . ARG A 1 2 ? 2.702 5.419 -1.374 1.00 92.59 2 A 1 ATOM 12 O O . ARG A 1 2 ? 1.652 4.851 -1.074 1.00 90.37 2 A 1 ATOM 13 C CB . ARG A 1 2 ? 2.645 6.431 0.909 1.00 87.18 2 A 1 ATOM 14 C CG . ARG A 1 2 ? 3.380 6.237 2.211 1.00 84.44 2 A 1 ATOM 15 C CD . ARG A 1 2 ? 4.013 7.537 2.684 1.00 83.94 2 A 1 ATOM 16 N NE . ARG A 1 2 ? 3.036 8.387 3.373 1.00 79.92 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? 3.341 9.527 3.972 1.00 79.51 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? 4.574 9.980 3.962 1.00 72.56 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? 2.395 10.226 4.584 1.00 73.46 2 A 1 ATOM 20 N N . LEU A 1 3 ? 3.185 5.410 -2.594 1.00 90.69 3 A 1 ATOM 21 C CA . LEU A 1 3 ? 2.507 4.716 -3.687 1.00 93.13 3 A 1 ATOM 22 C C . LEU A 1 3 ? 2.504 3.209 -3.438 1.00 94.92 3 A 1 ATOM 23 O O . LEU A 1 3 ? 1.516 2.525 -3.710 1.00 93.80 3 A 1 ATOM 24 C CB . LEU A 1 3 ? 3.205 5.045 -5.017 1.00 92.52 3 A 1 ATOM 25 C CG . LEU A 1 3 ? 2.574 4.452 -6.269 1.00 89.67 3 A 1 ATOM 26 C CD1 . LEU A 1 3 ? 2.985 3.014 -6.468 1.00 87.12 3 A 1 ATOM 27 C CD2 . LEU A 1 3 ? 1.062 4.604 -6.228 1.00 85.95 3 A 1 ATOM 28 N N . ALA A 1 4 ? 3.616 2.700 -2.907 1.00 95.67 4 A 1 ATOM 29 C CA . ALA A 1 4 ? 3.739 1.274 -2.611 1.00 96.12 4 A 1 ATOM 30 C C . ALA A 1 4 ? 2.766 0.855 -1.515 1.00 96.73 4 A 1 ATOM 31 O O . ALA A 1 4 ? 2.230 -0.249 -1.536 1.00 95.93 4 A 1 ATOM 32 C CB . ALA A 1 4 ? 5.167 0.948 -2.192 1.00 95.33 4 A 1 ATOM 33 N N . VAL A 1 5 ? 2.534 1.740 -0.550 1.00 95.90 5 A 1 ATOM 34 C CA . VAL A 1 5 ? 1.619 1.471 0.558 1.00 95.86 5 A 1 ATOM 35 C C . VAL A 1 5 ? 0.190 1.339 0.050 1.00 96.28 5 A 1 ATOM 36 O O . VAL A 1 5 ? -0.577 0.506 0.530 1.00 95.53 5 A 1 ATOM 37 C CB . VAL A 1 5 ? 1.679 2.585 1.619 1.00 95.14 5 A 1 ATOM 38 C CG1 . VAL A 1 5 ? 0.809 2.238 2.816 1.00 93.11 5 A 1 ATOM 39 C CG2 . VAL A 1 5 ? 3.114 2.834 2.051 1.00 93.41 5 A 1 ATOM 40 N N . VAL A 1 6 ? -0.161 2.166 -0.918 1.00 96.64 6 A 1 ATOM 41 C CA . VAL A 1 6 ? -1.504 2.148 -1.493 1.00 96.46 6 A 1 ATOM 42 C C . VAL A 1 6 ? -1.761 0.823 -2.202 1.00 96.75 6 A 1 ATOM 43 O O . VAL A 1 6 ? -2.833 0.229 -2.070 1.00 96.34 6 A 1 ATOM 44 C CB . VAL A 1 6 ? -1.696 3.305 -2.491 1.00 96.12 6 A 1 ATOM 45 C CG1 . VAL A 1 6 ? -3.119 3.322 -3.021 1.00 94.38 6 A 1 ATOM 46 C CG2 . VAL A 1 6 ? -1.354 4.633 -1.835 1.00 94.30 6 A 1 ATOM 47 N N . CYS A 1 7 ? -0.767 0.367 -2.938 1.00 95.81 7 A 1 ATOM 48 C CA . CYS A 1 7 ? -0.879 -0.889 -3.672 1.00 95.92 7 A 1 ATOM 49 C C . CYS A 1 7 ? -0.931 -2.079 -2.718 1.00 96.12 7 A 1 ATOM 50 O O . CYS A 1 7 ? -1.706 -3.013 -2.908 1.00 95.59 7 A 1 ATOM 51 C CB . CYS A 1 7 ? 0.301 -1.046 -4.632 1.00 95.47 7 A 1 ATOM 52 S SG . CYS A 1 7 ? 0.020 -2.293 -5.904 1.00 93.99 7 A 1 ATOM 53 N N . PHE A 1 8 ? -0.102 -2.037 -1.670 1.00 95.55 8 A 1 ATOM 54 C CA . PHE A 1 8 ? -0.059 -3.100 -0.677 1.00 95.50 8 A 1 ATOM 55 C C . PHE A 1 8 ? -1.358 -3.169 0.116 1.00 96.14 8 A 1 ATOM 56 O O . PHE A 1 8 ? -1.807 -4.248 0.500 1.00 95.18 8 A 1 ATOM 57 C CB . PHE A 1 8 ? 1.108 -2.872 0.280 1.00 95.04 8 A 1 ATOM 58 C CG . PHE A 1 8 ? 2.383 -3.537 -0.170 1.00 94.03 8 A 1 ATOM 59 C CD1 . PHE A 1 8 ? 2.434 -4.914 -0.331 1.00 92.79 8 A 1 ATOM 60 C CD2 . PHE A 1 8 ? 3.527 -2.794 -0.404 1.00 93.12 8 A 1 ATOM 61 C CE1 . PHE A 1 8 ? 3.603 -5.533 -0.736 1.00 92.38 8 A 1 ATOM 62 C CE2 . PHE A 1 8 ? 4.701 -3.412 -0.808 1.00 91.72 8 A 1 ATOM 63 C CZ . PHE A 1 8 ? 4.739 -4.784 -0.977 1.00 92.59 8 A 1 ATOM 64 N N . CYS A 1 9 ? -1.949 -2.014 0.359 1.00 96.74 9 A 1 ATOM 65 C CA . CYS A 1 9 ? -3.191 -1.931 1.121 1.00 96.83 9 A 1 ATOM 66 C C . CYS A 1 9 ? -4.342 -2.604 0.381 1.00 97.14 9 A 1 ATOM 67 O O . CYS A 1 9 ? -5.055 -3.425 0.947 1.00 96.59 9 A 1 ATOM 68 C CB . CYS A 1 9 ? -3.532 -0.470 1.418 1.00 96.46 9 A 1 ATOM 69 S SG . CYS A 1 9 ? -4.944 -0.234 2.518 1.00 95.17 9 A 1 ATOM 70 N N . LEU A 1 10 ? -4.521 -2.244 -0.882 1.00 96.01 10 A 1 ATOM 71 C CA . LEU A 1 10 ? -5.605 -2.805 -1.682 1.00 96.02 10 A 1 ATOM 72 C C . LEU A 1 10 ? -5.365 -4.277 -1.993 1.00 96.62 10 A 1 ATOM 73 O O . LEU A 1 10 ? -6.313 -5.040 -2.178 1.00 96.51 10 A 1 ATOM 74 C CB . LEU A 1 10 ? -5.768 -2.008 -2.980 1.00 95.75 10 A 1 ATOM 75 C CG . LEU A 1 10 ? -4.566 -2.070 -3.912 1.00 93.13 10 A 1 ATOM 76 C CD1 . LEU A 1 10 ? -4.760 -3.153 -4.969 1.00 92.55 10 A 1 ATOM 77 C CD2 . LEU A 1 10 ? -4.365 -0.720 -4.584 1.00 91.98 10 A 1 ATOM 78 N N . PHE A 1 11 ? -4.088 -4.680 -2.056 1.00 96.75 11 A 1 ATOM 79 C CA . PHE A 1 11 ? -3.738 -6.071 -2.328 1.00 96.47 11 A 1 ATOM 80 C C . PHE A 1 11 ? -4.016 -6.948 -1.119 1.00 96.92 11 A 1 ATOM 81 O O . PHE A 1 11 ? -4.363 -8.121 -1.257 1.00 96.05 11 A 1 ATOM 82 C CB . PHE A 1 11 ? -2.265 -6.179 -2.720 1.00 95.85 11 A 1 ATOM 83 C CG . PHE A 1 11 ? -2.057 -6.228 -4.207 1.00 94.69 11 A 1 ATOM 84 C CD1 . PHE A 1 11 ? -2.404 -5.157 -5.010 1.00 93.60 11 A 1 ATOM 85 C CD2 . PHE A 1 11 ? -1.517 -7.359 -4.800 1.00 93.44 11 A 1 ATOM 86 C CE1 . PHE A 1 11 ? -2.220 -5.209 -6.377 1.00 92.85 11 A 1 ATOM 87 C CE2 . PHE A 1 11 ? -1.326 -7.412 -6.169 1.00 92.26 11 A 1 ATOM 88 C CZ . PHE A 1 11 ? -1.679 -6.335 -6.957 1.00 92.89 11 A 1 ATOM 89 N N . GLY A 1 12 ? -3.884 -6.377 0.077 1.00 96.58 12 A 1 ATOM 90 C CA . GLY A 1 12 ? -4.135 -7.116 1.308 1.00 96.33 12 A 1 ATOM 91 C C . GLY A 1 12 ? -2.940 -7.932 1.738 1.00 96.89 12 A 1 ATOM 92 O O . GLY A 1 12 ? -3.070 -9.120 2.026 1.00 95.98 12 A 1 ATOM 93 N N . LEU A 1 13 ? -1.772 -7.289 1.792 1.00 94.18 13 A 1 ATOM 94 C CA . LEU A 1 13 ? -0.551 -7.967 2.193 1.00 93.76 13 A 1 ATOM 95 C C . LEU A 1 13 ? -0.406 -7.948 3.711 1.00 94.64 13 A 1 ATOM 96 O O . LEU A 1 13 ? -1.109 -8.666 4.415 1.00 93.16 13 A 1 ATOM 97 C CB . LEU A 1 13 ? 0.668 -7.309 1.534 1.00 92.63 13 A 1 ATOM 98 C CG . LEU A 1 13 ? 0.812 -7.574 0.038 1.00 89.36 13 A 1 ATOM 99 C CD1 . LEU A 1 13 ? 0.856 -9.064 -0.226 1.00 86.89 13 A 1 ATOM 100 C CD2 . LEU A 1 13 ? -0.324 -6.925 -0.731 1.00 84.43 13 A 1 ATOM 101 N N . ALA A 1 14 ? 0.517 -7.121 4.200 1.00 91.94 14 A 1 ATOM 102 C CA . ALA A 1 14 ? 0.738 -7.006 5.637 1.00 91.67 14 A 1 ATOM 103 C C . ALA A 1 14 ? 0.217 -5.682 6.178 1.00 92.92 14 A 1 ATOM 104 O O . ALA A 1 14 ? 0.535 -5.295 7.304 1.00 91.48 14 A 1 ATOM 105 C CB . ALA A 1 14 ? 2.222 -7.148 5.952 1.00 90.29 14 A 1 ATOM 106 N N . SER A 1 15 ? -0.579 -5.015 5.370 1.00 90.29 15 A 1 ATOM 107 C CA . SER A 1 15 ? -1.131 -3.721 5.755 1.00 89.72 15 A 1 ATOM 108 C C . SER A 1 15 ? -2.646 -3.782 5.919 1.00 89.87 15 A 1 ATOM 109 O O . SER A 1 15 ? -3.167 -3.743 7.029 1.00 86.97 15 A 1 ATOM 110 C CB . SER A 1 15 ? -0.764 -2.660 4.720 1.00 86.75 15 A 1 ATOM 111 O OG . SER A 1 15 ? -0.793 -1.378 5.292 1.00 78.71 15 A 1 ATOM 112 N N . CYS A 1 16 ? -3.365 -3.914 4.811 1.00 92.14 16 A 1 ATOM 113 C CA . CYS A 1 16 ? -4.823 -3.975 4.838 1.00 91.58 16 A 1 ATOM 114 C C . CYS A 1 16 ? -5.339 -5.307 4.300 1.00 89.71 16 A 1 ATOM 115 O O . CYS A 1 16 ? -4.534 -6.164 3.903 1.00 86.22 16 A 1 ATOM 116 C CB . CYS A 1 16 ? -5.408 -2.808 4.022 1.00 88.56 16 A 1 ATOM 117 S SG . CYS A 1 16 ? -4.683 -1.201 4.371 1.00 84.44 16 A 1 ATOM 118 O OXT . CYS A 1 16 ? -6.567 -5.529 4.288 1.00 81.63 16 A 1 #