# 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_535 # _entry.id 535 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)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 ASN 2 1 n PRO 3 1 n LEU 4 1 n LEU 5 1 n ILE 6 1 n LEU 7 1 n THR 8 1 n PHE 9 1 n VAL 10 1 n ALA 11 1 n ALA 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 19:06:10)" _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 96.89 _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 90.41 1 1 A ASN 2 2 95.53 1 2 A PRO 3 2 98.28 1 3 A LEU 4 2 97.10 1 4 A LEU 5 2 97.46 1 5 A ILE 6 2 98.03 1 6 A LEU 7 2 97.75 1 7 A THR 8 2 97.89 1 8 A PHE 9 2 96.50 1 9 A VAL 10 2 98.34 1 10 A ALA 11 2 98.61 1 11 A ALA 12 2 98.64 1 12 A ALA 13 2 98.53 1 13 A LEU 14 2 97.45 1 14 A ALA 15 2 94.82 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 ASN . 2 A 2 A 3 1 n PRO . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n THR . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n ALA . 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 ? -4.602 10.982 -3.956 1.00 94.10 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.473 9.581 -3.538 1.00 94.94 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.029 9.266 -3.161 1.00 95.59 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.096 9.823 -3.737 1.00 94.69 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.925 8.643 -4.659 1.00 91.79 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.955 7.188 -4.249 1.00 87.92 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.582 6.108 -5.543 1.00 86.34 1 A 1 ATOM 8 C CE . MET A 1 1 ? -7.298 6.601 -5.561 1.00 77.94 1 A 1 ATOM 9 N N . ASN A 1 2 ? -2.840 8.367 -2.202 1.00 96.86 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -1.510 7.983 -1.746 1.00 97.76 2 A 1 ATOM 11 C C . ASN A 1 2 ? -1.134 6.598 -2.266 1.00 98.29 2 A 1 ATOM 12 O O . ASN A 1 2 ? -1.559 5.587 -1.699 1.00 98.17 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -1.465 7.994 -0.224 1.00 96.88 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -1.680 9.379 0.342 1.00 94.43 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -0.983 10.318 -0.012 1.00 92.17 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -2.659 9.510 1.225 1.00 89.68 2 A 1 ATOM 17 N N . PRO A 1 3 ? -0.331 6.523 -3.339 1.00 98.46 3 A 1 ATOM 18 C CA . PRO A 1 3 ? 0.074 5.242 -3.932 1.00 98.55 3 A 1 ATOM 19 C C . PRO A 1 3 ? 0.884 4.377 -2.976 1.00 98.70 3 A 1 ATOM 20 O O . PRO A 1 3 ? 0.841 3.147 -3.062 1.00 98.47 3 A 1 ATOM 21 C CB . PRO A 1 3 ? 0.912 5.649 -5.152 1.00 98.15 3 A 1 ATOM 22 C CG . PRO A 1 3 ? 1.382 7.028 -4.835 1.00 97.50 3 A 1 ATOM 23 C CD . PRO A 1 3 ? 0.274 7.660 -4.030 1.00 98.12 3 A 1 ATOM 24 N N . LEU A 1 4 ? 1.621 4.994 -2.059 1.00 98.29 4 A 1 ATOM 25 C CA . LEU A 1 4 ? 2.427 4.250 -1.095 1.00 98.33 4 A 1 ATOM 26 C C . LEU A 1 4 ? 1.542 3.428 -0.163 1.00 98.49 4 A 1 ATOM 27 O O . LEU A 1 4 ? 1.886 2.303 0.200 1.00 98.21 4 A 1 ATOM 28 C CB . LEU A 1 4 ? 3.296 5.211 -0.279 1.00 98.05 4 A 1 ATOM 29 C CG . LEU A 1 4 ? 4.392 5.899 -1.090 1.00 96.58 4 A 1 ATOM 30 C CD1 . LEU A 1 4 ? 5.134 6.899 -0.218 1.00 94.75 4 A 1 ATOM 31 C CD2 . LEU A 1 4 ? 5.359 4.876 -1.663 1.00 94.14 4 A 1 ATOM 32 N N . LEU A 1 5 ? 0.395 3.980 0.218 1.00 98.47 5 A 1 ATOM 33 C CA . LEU A 1 5 ? -0.545 3.275 1.085 1.00 98.46 5 A 1 ATOM 34 C C . LEU A 1 5 ? -1.108 2.056 0.372 1.00 98.60 5 A 1 ATOM 35 O O . LEU A 1 5 ? -1.243 0.980 0.958 1.00 98.49 5 A 1 ATOM 36 C CB . LEU A 1 5 ? -1.685 4.204 1.504 1.00 98.25 5 A 1 ATOM 37 C CG . LEU A 1 5 ? -1.281 5.274 2.515 1.00 96.64 5 A 1 ATOM 38 C CD1 . LEU A 1 5 ? -2.435 6.228 2.767 1.00 95.46 5 A 1 ATOM 39 C CD2 . LEU A 1 5 ? -0.836 4.629 3.817 1.00 95.29 5 A 1 ATOM 40 N N . ILE A 1 6 ? -1.429 2.227 -0.904 1.00 98.56 6 A 1 ATOM 41 C CA . ILE A 1 6 ? -1.967 1.136 -1.704 1.00 98.60 6 A 1 ATOM 42 C C . ILE A 1 6 ? -0.934 0.022 -1.820 1.00 98.68 6 A 1 ATOM 43 O O . ILE A 1 6 ? -1.256 -1.160 -1.671 1.00 98.61 6 A 1 ATOM 44 C CB . ILE A 1 6 ? -2.369 1.629 -3.101 1.00 98.50 6 A 1 ATOM 45 C CG1 . ILE A 1 6 ? -3.492 2.668 -2.984 1.00 97.80 6 A 1 ATOM 46 C CG2 . ILE A 1 6 ? -2.827 0.452 -3.961 1.00 97.58 6 A 1 ATOM 47 C CD1 . ILE A 1 6 ? -3.816 3.343 -4.297 1.00 95.89 6 A 1 ATOM 48 N N . LEU A 1 7 ? 0.311 0.396 -2.080 1.00 98.54 7 A 1 ATOM 49 C CA . LEU A 1 7 ? 1.392 -0.574 -2.212 1.00 98.53 7 A 1 ATOM 50 C C . LEU A 1 7 ? 1.586 -1.339 -0.906 1.00 98.65 7 A 1 ATOM 51 O O . LEU A 1 7 ? 1.818 -2.549 -0.910 1.00 98.59 7 A 1 ATOM 52 C CB . LEU A 1 7 ? 2.689 0.138 -2.598 1.00 98.36 7 A 1 ATOM 53 C CG . LEU A 1 7 ? 3.882 -0.792 -2.805 1.00 97.19 7 A 1 ATOM 54 C CD1 . LEU A 1 7 ? 3.616 -1.756 -3.949 1.00 96.08 7 A 1 ATOM 55 C CD2 . LEU A 1 7 ? 5.137 0.021 -3.073 1.00 96.07 7 A 1 ATOM 56 N N . THR A 1 8 ? 1.492 -0.633 0.210 1.00 98.50 8 A 1 ATOM 57 C CA . THR A 1 8 ? 1.656 -1.247 1.525 1.00 98.53 8 A 1 ATOM 58 C C . THR A 1 8 ? 0.565 -2.282 1.778 1.00 98.65 8 A 1 ATOM 59 O O . THR A 1 8 ? 0.839 -3.377 2.278 1.00 98.48 8 A 1 ATOM 60 C CB . THR A 1 8 ? 1.617 -0.188 2.629 1.00 98.26 8 A 1 ATOM 61 O OG1 . THR A 1 8 ? 2.673 0.752 2.430 1.00 96.74 8 A 1 ATOM 62 C CG2 . THR A 1 8 ? 1.780 -0.832 3.996 1.00 96.09 8 A 1 ATOM 63 N N . PHE A 1 9 ? -0.673 -1.936 1.430 1.00 98.41 9 A 1 ATOM 64 C CA . PHE A 1 9 ? -1.789 -2.850 1.626 1.00 98.38 9 A 1 ATOM 65 C C . PHE A 1 9 ? -1.626 -4.097 0.766 1.00 98.54 9 A 1 ATOM 66 O O . PHE A 1 9 ? -1.898 -5.216 1.214 1.00 98.37 9 A 1 ATOM 67 C CB . PHE A 1 9 ? -3.115 -2.159 1.294 1.00 98.04 9 A 1 ATOM 68 C CG . PHE A 1 9 ? -3.496 -1.084 2.289 1.00 96.45 9 A 1 ATOM 69 C CD1 . PHE A 1 9 ? -3.110 -1.180 3.613 1.00 95.06 9 A 1 ATOM 70 C CD2 . PHE A 1 9 ? -4.261 0.003 1.894 1.00 95.40 9 A 1 ATOM 71 C CE1 . PHE A 1 9 ? -3.465 -0.205 4.532 1.00 94.63 9 A 1 ATOM 72 C CE2 . PHE A 1 9 ? -4.623 0.979 2.807 1.00 94.15 9 A 1 ATOM 73 C CZ . PHE A 1 9 ? -4.222 0.877 4.125 1.00 94.09 9 A 1 ATOM 74 N N . VAL A 1 10 ? -1.166 -3.915 -0.469 1.00 98.55 10 A 1 ATOM 75 C CA . VAL A 1 10 ? -0.954 -5.044 -1.370 1.00 98.60 10 A 1 ATOM 76 C C . VAL A 1 10 ? 0.140 -5.951 -0.823 1.00 98.72 10 A 1 ATOM 77 O O . VAL A 1 10 ? 0.012 -7.180 -0.828 1.00 98.67 10 A 1 ATOM 78 C CB . VAL A 1 10 ? -0.578 -4.562 -2.780 1.00 98.39 10 A 1 ATOM 79 C CG1 . VAL A 1 10 ? -0.203 -5.740 -3.671 1.00 97.70 10 A 1 ATOM 80 C CG2 . VAL A 1 10 ? -1.735 -3.791 -3.394 1.00 97.73 10 A 1 ATOM 81 N N . ALA A 1 11 ? 1.229 -5.355 -0.347 1.00 98.69 11 A 1 ATOM 82 C CA . ALA A 1 11 ? 2.339 -6.117 0.212 1.00 98.67 11 A 1 ATOM 83 C C . ALA A 1 11 ? 1.887 -6.916 1.431 1.00 98.75 11 A 1 ATOM 84 O O . ALA A 1 11 ? 2.312 -8.057 1.631 1.00 98.55 11 A 1 ATOM 85 C CB . ALA A 1 11 ? 3.475 -5.174 0.594 1.00 98.37 11 A 1 ATOM 86 N N . ALA A 1 12 ? 1.028 -6.322 2.246 1.00 98.73 12 A 1 ATOM 87 C CA . ALA A 1 12 ? 0.510 -6.989 3.434 1.00 98.70 12 A 1 ATOM 88 C C . ALA A 1 12 ? -0.347 -8.187 3.047 1.00 98.76 12 A 1 ATOM 89 O O . ALA A 1 12 ? -0.333 -9.218 3.723 1.00 98.56 12 A 1 ATOM 90 C CB . ALA A 1 12 ? -0.302 -6.009 4.272 1.00 98.46 12 A 1 ATOM 91 N N . ALA A 1 13 ? -1.085 -8.059 1.959 1.00 98.68 13 A 1 ATOM 92 C CA . ALA A 1 13 ? -1.941 -9.137 1.479 1.00 98.60 13 A 1 ATOM 93 C C . ALA A 1 13 ? -1.106 -10.303 0.958 1.00 98.65 13 A 1 ATOM 94 O O . ALA A 1 13 ? -1.492 -11.465 1.092 1.00 98.36 13 A 1 ATOM 95 C CB . ALA A 1 13 ? -2.865 -8.623 0.380 1.00 98.34 13 A 1 ATOM 96 N N . LEU A 1 14 ? 0.038 -9.998 0.359 1.00 98.55 14 A 1 ATOM 97 C CA . LEU A 1 14 ? 0.924 -11.021 -0.180 1.00 98.47 14 A 1 ATOM 98 C C . LEU A 1 14 ? 1.640 -11.771 0.933 1.00 98.55 14 A 1 ATOM 99 O O . LEU A 1 14 ? 2.067 -12.914 0.745 1.00 98.19 14 A 1 ATOM 100 C CB . LEU A 1 14 ? 1.954 -10.381 -1.113 1.00 98.05 14 A 1 ATOM 101 C CG . LEU A 1 14 ? 1.372 -9.848 -2.420 1.00 96.79 14 A 1 ATOM 102 C CD1 . LEU A 1 14 ? 2.421 -9.068 -3.191 1.00 95.67 14 A 1 ATOM 103 C CD2 . LEU A 1 14 ? 0.830 -10.994 -3.263 1.00 95.32 14 A 1 ATOM 104 N N . ALA A 1 15 ? 1.774 -11.127 2.087 1.00 97.82 15 A 1 ATOM 105 C CA . ALA A 1 15 ? 2.444 -11.723 3.239 1.00 97.10 15 A 1 ATOM 106 C C . ALA A 1 15 ? 1.648 -12.917 3.760 1.00 96.71 15 A 1 ATOM 107 O O . ALA A 1 15 ? 2.243 -13.985 3.993 1.00 94.46 15 A 1 ATOM 108 C CB . ALA A 1 15 ? 2.630 -10.676 4.337 1.00 94.94 15 A 1 ATOM 109 O OXT . ALA A 1 15 ? 0.448 -12.785 3.937 1.00 87.91 15 A 1 #