# 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_536 # _entry.id 536 # 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" "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 LEU 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 VAL 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 13:37:29)" _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 96.16 _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 86.08 1 1 A ASN 2 2 94.27 1 2 A LEU 3 2 96.84 1 3 A LEU 4 2 96.72 1 4 A LEU 5 2 96.77 1 5 A ILE 6 2 97.97 1 6 A LEU 7 2 97.45 1 7 A THR 8 2 97.77 1 8 A PHE 9 2 96.30 1 9 A VAL 10 2 98.19 1 10 A ALA 11 2 98.58 1 11 A ALA 12 2 98.63 1 12 A ALA 13 2 98.33 1 13 A VAL 14 2 96.95 1 14 A ALA 15 2 94.25 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 LEU . 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 VAL . 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 ? -13.234 1.717 3.152 1.00 90.50 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.997 1.646 2.362 1.00 92.07 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.783 1.459 3.264 1.00 92.64 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.500 2.309 4.107 1.00 91.26 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.825 2.920 1.537 1.00 87.22 1 A 1 ATOM 6 C CG . MET A 1 1 ? -10.650 2.854 0.590 1.00 82.95 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.461 4.344 -0.395 1.00 81.34 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.867 4.187 -1.488 1.00 70.63 1 A 1 ATOM 9 N N . ASN A 1 2 ? -10.079 0.365 3.094 1.00 95.99 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -8.905 0.057 3.909 1.00 97.09 2 A 1 ATOM 11 C C . ASN A 1 2 ? -7.646 0.677 3.303 1.00 97.84 2 A 1 ATOM 12 O O . ASN A 1 2 ? -6.777 -0.026 2.790 1.00 97.57 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -8.740 -1.451 4.021 1.00 95.55 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -9.955 -2.107 4.627 1.00 91.92 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -10.455 -1.670 5.652 1.00 90.76 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -10.437 -3.161 3.991 1.00 87.45 2 A 1 ATOM 17 N N . LEU A 1 3 ? -7.571 1.995 3.356 1.00 97.96 3 A 1 ATOM 18 C CA . LEU A 1 3 ? -6.453 2.730 2.770 1.00 98.24 3 A 1 ATOM 19 C C . LEU A 1 3 ? -5.164 2.511 3.556 1.00 98.54 3 A 1 ATOM 20 O O . LEU A 1 3 ? -4.078 2.484 2.985 1.00 98.32 3 A 1 ATOM 21 C CB . LEU A 1 3 ? -6.792 4.220 2.716 1.00 97.97 3 A 1 ATOM 22 C CG . LEU A 1 3 ? -6.196 4.940 1.513 1.00 95.90 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? -6.830 4.418 0.225 1.00 94.07 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? -6.408 6.439 1.633 1.00 93.72 3 A 1 ATOM 25 N N . LEU A 1 4 ? -5.296 2.354 4.868 1.00 98.23 4 A 1 ATOM 26 C CA . LEU A 1 4 ? -4.139 2.135 5.735 1.00 98.24 4 A 1 ATOM 27 C C . LEU A 1 4 ? -3.390 0.867 5.347 1.00 98.41 4 A 1 ATOM 28 O O . LEU A 1 4 ? -2.162 0.856 5.277 1.00 98.23 4 A 1 ATOM 29 C CB . LEU A 1 4 ? -4.584 2.056 7.194 1.00 97.93 4 A 1 ATOM 30 C CG . LEU A 1 4 ? -4.687 3.414 7.883 1.00 95.50 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? -5.976 4.123 7.489 1.00 93.90 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? -4.615 3.253 9.390 1.00 93.31 4 A 1 ATOM 33 N N . LEU A 1 5 ? -4.135 -0.198 5.098 1.00 98.46 5 A 1 ATOM 34 C CA . LEU A 1 5 ? -3.543 -1.478 4.723 1.00 98.46 5 A 1 ATOM 35 C C . LEU A 1 5 ? -2.810 -1.364 3.393 1.00 98.63 5 A 1 ATOM 36 O O . LEU A 1 5 ? -1.684 -1.837 3.246 1.00 98.52 5 A 1 ATOM 37 C CB . LEU A 1 5 ? -4.620 -2.556 4.633 1.00 98.18 5 A 1 ATOM 38 C CG . LEU A 1 5 ? -5.107 -3.068 5.985 1.00 94.53 5 A 1 ATOM 39 C CD1 . LEU A 1 5 ? -6.046 -2.066 6.641 1.00 93.70 5 A 1 ATOM 40 C CD2 . LEU A 1 5 ? -5.803 -4.408 5.824 1.00 93.66 5 A 1 ATOM 41 N N . ILE A 1 6 ? -3.461 -0.729 2.434 1.00 98.57 6 A 1 ATOM 42 C CA . ILE A 1 6 ? -2.880 -0.548 1.112 1.00 98.60 6 A 1 ATOM 43 C C . ILE A 1 6 ? -1.594 0.261 1.198 1.00 98.67 6 A 1 ATOM 44 O O . ILE A 1 6 ? -0.581 -0.082 0.588 1.00 98.57 6 A 1 ATOM 45 C CB . ILE A 1 6 ? -3.879 0.156 0.177 1.00 98.50 6 A 1 ATOM 46 C CG1 . ILE A 1 6 ? -5.187 -0.640 0.090 1.00 97.69 6 A 1 ATOM 47 C CG2 . ILE A 1 6 ? -3.268 0.327 -1.208 1.00 97.41 6 A 1 ATOM 48 C CD1 . ILE A 1 6 ? -4.993 -2.043 -0.448 1.00 95.79 6 A 1 ATOM 49 N N . LEU A 1 7 ? -1.652 1.345 1.958 1.00 98.59 7 A 1 ATOM 50 C CA . LEU A 1 7 ? -0.496 2.224 2.110 1.00 98.57 7 A 1 ATOM 51 C C . LEU A 1 7 ? 0.684 1.475 2.718 1.00 98.65 7 A 1 ATOM 52 O O . LEU A 1 7 ? 1.829 1.656 2.297 1.00 98.58 7 A 1 ATOM 53 C CB . LEU A 1 7 ? -0.874 3.416 2.993 1.00 98.39 7 A 1 ATOM 54 C CG . LEU A 1 7 ? 0.174 4.521 3.029 1.00 96.38 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? 0.304 5.181 1.663 1.00 95.23 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? -0.191 5.560 4.078 1.00 95.21 7 A 1 ATOM 57 N N . THR A 1 8 ? 0.401 0.638 3.702 1.00 98.57 8 A 1 ATOM 58 C CA . THR A 1 8 ? 1.442 -0.140 4.371 1.00 98.56 8 A 1 ATOM 59 C C . THR A 1 8 ? 2.127 -1.086 3.389 1.00 98.65 8 A 1 ATOM 60 O O . THR A 1 8 ? 3.358 -1.169 3.345 1.00 98.42 8 A 1 ATOM 61 C CB . THR A 1 8 ? 0.856 -0.948 5.531 1.00 98.25 8 A 1 ATOM 62 O OG1 . THR A 1 8 ? 0.226 -0.060 6.455 1.00 96.46 8 A 1 ATOM 63 C CG2 . THR A 1 8 ? 1.946 -1.723 6.254 1.00 95.49 8 A 1 ATOM 64 N N . PHE A 1 9 ? 1.336 -1.794 2.601 1.00 98.41 9 A 1 ATOM 65 C CA . PHE A 1 9 ? 1.878 -2.737 1.631 1.00 98.40 9 A 1 ATOM 66 C C . PHE A 1 9 ? 2.639 -2.013 0.525 1.00 98.56 9 A 1 ATOM 67 O O . PHE A 1 9 ? 3.692 -2.472 0.076 1.00 98.33 9 A 1 ATOM 68 C CB . PHE A 1 9 ? 0.753 -3.578 1.030 1.00 98.10 9 A 1 ATOM 69 C CG . PHE A 1 9 ? 0.235 -4.626 1.984 1.00 96.01 9 A 1 ATOM 70 C CD1 . PHE A 1 9 ? 1.055 -5.665 2.386 1.00 94.71 9 A 1 ATOM 71 C CD2 . PHE A 1 9 ? -1.061 -4.568 2.464 1.00 95.17 9 A 1 ATOM 72 C CE1 . PHE A 1 9 ? 0.591 -6.632 3.262 1.00 94.20 9 A 1 ATOM 73 C CE2 . PHE A 1 9 ? -1.531 -5.535 3.341 1.00 93.91 9 A 1 ATOM 74 C CZ . PHE A 1 9 ? -0.704 -6.565 3.740 1.00 93.53 9 A 1 ATOM 75 N N . VAL A 1 10 ? 2.104 -0.877 0.097 1.00 98.56 10 A 1 ATOM 76 C CA . VAL A 1 10 ? 2.756 -0.087 -0.946 1.00 98.55 10 A 1 ATOM 77 C C . VAL A 1 10 ? 4.112 0.410 -0.465 1.00 98.62 10 A 1 ATOM 78 O O . VAL A 1 10 ? 5.101 0.368 -1.201 1.00 98.48 10 A 1 ATOM 79 C CB . VAL A 1 10 ? 1.875 1.100 -1.363 1.00 98.30 10 A 1 ATOM 80 C CG1 . VAL A 1 10 ? 2.637 2.031 -2.297 1.00 97.31 10 A 1 ATOM 81 C CG2 . VAL A 1 10 ? 0.612 0.601 -2.043 1.00 97.49 10 A 1 ATOM 82 N N . ALA A 1 11 ? 4.154 0.881 0.775 1.00 98.69 11 A 1 ATOM 83 C CA . ALA A 1 11 ? 5.397 1.378 1.359 1.00 98.66 11 A 1 ATOM 84 C C . ALA A 1 11 ? 6.449 0.276 1.402 1.00 98.71 11 A 1 ATOM 85 O O . ALA A 1 11 ? 7.627 0.514 1.133 1.00 98.46 11 A 1 ATOM 86 C CB . ALA A 1 11 ? 5.137 1.916 2.761 1.00 98.39 11 A 1 ATOM 87 N N . ALA A 1 12 ? 6.024 -0.924 1.751 1.00 98.76 12 A 1 ATOM 88 C CA . ALA A 1 12 ? 6.931 -2.066 1.818 1.00 98.71 12 A 1 ATOM 89 C C . ALA A 1 12 ? 7.418 -2.460 0.429 1.00 98.75 12 A 1 ATOM 90 O O . ALA A 1 12 ? 8.573 -2.848 0.252 1.00 98.44 12 A 1 ATOM 91 C CB . ALA A 1 12 ? 6.234 -3.245 2.487 1.00 98.47 12 A 1 ATOM 92 N N . ALA A 1 13 ? 6.538 -2.355 -0.551 1.00 98.59 13 A 1 ATOM 93 C CA . ALA A 1 13 ? 6.880 -2.703 -1.926 1.00 98.48 13 A 1 ATOM 94 C C . ALA A 1 13 ? 7.878 -1.714 -2.517 1.00 98.53 13 A 1 ATOM 95 O O . ALA A 1 13 ? 8.794 -2.101 -3.243 1.00 97.98 13 A 1 ATOM 96 C CB . ALA A 1 13 ? 5.618 -2.745 -2.777 1.00 98.06 13 A 1 ATOM 97 N N . VAL A 1 14 ? 7.691 -0.438 -2.216 1.00 98.41 14 A 1 ATOM 98 C CA . VAL A 1 14 ? 8.585 0.608 -2.713 1.00 98.30 14 A 1 ATOM 99 C C . VAL A 1 14 ? 9.961 0.502 -2.073 1.00 98.38 14 A 1 ATOM 100 O O . VAL A 1 14 ? 10.989 0.684 -2.740 1.00 97.71 14 A 1 ATOM 101 C CB . VAL A 1 14 ? 7.995 2.002 -2.453 1.00 97.40 14 A 1 ATOM 102 C CG1 . VAL A 1 14 ? 8.997 3.084 -2.824 1.00 94.23 14 A 1 ATOM 103 C CG2 . VAL A 1 14 ? 6.710 2.183 -3.240 1.00 94.20 14 A 1 ATOM 104 N N . ALA A 1 15 ? 9.967 0.223 -0.780 1.00 97.68 15 A 1 ATOM 105 C CA . ALA A 1 15 ? 11.217 0.118 -0.033 1.00 96.88 15 A 1 ATOM 106 C C . ALA A 1 15 ? 11.759 -1.306 -0.075 1.00 96.21 15 A 1 ATOM 107 O O . ALA A 1 15 ? 11.114 -2.206 0.483 1.00 92.98 15 A 1 ATOM 108 C CB . ALA A 1 15 ? 11.019 0.559 1.405 1.00 94.79 15 A 1 ATOM 109 O OXT . ALA A 1 15 ? 12.811 -1.522 -0.679 1.00 86.93 15 A 1 #