# 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_526 # _entry.id 526 # 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" "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" "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 THR 2 1 n PRO 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n LEU 7 1 n ALA 8 1 n VAL 9 1 n LEU 10 1 n CYS 11 1 n LEU 12 1 n GLY 13 1 n THR 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 @ 2025-05-28 08:43:06)" _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 94.35 _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 82.15 1 1 A THR 2 2 91.76 1 2 A PRO 3 2 96.32 1 3 A LEU 4 2 95.50 1 4 A LEU 5 2 95.63 1 5 A LEU 6 2 96.18 1 6 A LEU 7 2 95.80 1 7 A ALA 8 2 97.76 1 8 A VAL 9 2 96.73 1 9 A LEU 10 2 95.97 1 10 A CYS 11 2 96.90 1 11 A LEU 12 2 95.53 1 12 A GLY 13 2 97.50 1 13 A THR 14 2 95.18 1 14 A ALA 15 2 97.18 1 15 A LEU 16 2 93.29 1 16 A ALA 17 2 87.85 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 THR . 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 LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n CYS . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n THR . 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 ? -5.026 3.613 17.178 1.00 88.51 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.123 3.643 16.008 1.00 88.55 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.745 2.841 14.871 1.00 90.41 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.343 1.797 15.114 1.00 88.37 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.756 3.066 16.388 1.00 83.68 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.026 3.997 17.352 1.00 77.90 1 A 1 ATOM 7 S SD . MET A 1 1 ? -0.578 3.234 18.095 1.00 74.15 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.024 4.583 19.131 1.00 65.61 1 A 1 ATOM 9 N N . THR A 1 2 ? -4.638 3.339 13.647 1.00 93.74 2 A 1 ATOM 10 C CA . THR A 1 2 ? -5.251 2.695 12.486 1.00 95.04 2 A 1 ATOM 11 C C . THR A 1 2 ? -4.196 1.959 11.649 1.00 96.00 2 A 1 ATOM 12 O O . THR A 1 2 ? -3.168 2.546 11.307 1.00 95.01 2 A 1 ATOM 13 C CB . THR A 1 2 ? -5.976 3.738 11.634 1.00 93.07 2 A 1 ATOM 14 O OG1 . THR A 1 2 ? -5.178 4.905 11.519 1.00 85.54 2 A 1 ATOM 15 C CG2 . THR A 1 2 ? -7.306 4.131 12.255 1.00 83.93 2 A 1 ATOM 16 N N . PRO A 1 3 ? -4.445 0.695 11.301 1.00 97.00 3 A 1 ATOM 17 C CA . PRO A 1 3 ? -3.516 -0.097 10.487 1.00 97.19 3 A 1 ATOM 18 C C . PRO A 1 3 ? -3.623 0.228 8.993 1.00 97.80 3 A 1 ATOM 19 O O . PRO A 1 3 ? -3.264 -0.582 8.144 1.00 97.19 3 A 1 ATOM 20 C CB . PRO A 1 3 ? -3.924 -1.546 10.790 1.00 95.74 3 A 1 ATOM 21 C CG . PRO A 1 3 ? -5.396 -1.461 11.063 1.00 93.72 3 A 1 ATOM 22 C CD . PRO A 1 3 ? -5.606 -0.095 11.705 1.00 95.60 3 A 1 ATOM 23 N N . LEU A 1 4 ? -4.121 1.416 8.671 1.00 96.61 4 A 1 ATOM 24 C CA . LEU A 1 4 ? -4.296 1.854 7.284 1.00 97.00 4 A 1 ATOM 25 C C . LEU A 1 4 ? -2.951 2.106 6.603 1.00 97.58 4 A 1 ATOM 26 O O . LEU A 1 4 ? -2.859 2.054 5.376 1.00 97.13 4 A 1 ATOM 27 C CB . LEU A 1 4 ? -5.150 3.125 7.260 1.00 96.56 4 A 1 ATOM 28 C CG . LEU A 1 4 ? -6.602 2.905 7.688 1.00 94.79 4 A 1 ATOM 29 C CD1 . LEU A 1 4 ? -7.272 4.241 7.970 1.00 92.68 4 A 1 ATOM 30 C CD2 . LEU A 1 4 ? -7.383 2.165 6.606 1.00 91.64 4 A 1 ATOM 31 N N . LEU A 1 5 ? -1.913 2.356 7.398 1.00 97.21 5 A 1 ATOM 32 C CA . LEU A 1 5 ? -0.566 2.574 6.868 1.00 97.38 5 A 1 ATOM 33 C C . LEU A 1 5 ? -0.063 1.338 6.127 1.00 97.81 5 A 1 ATOM 34 O O . LEU A 1 5 ? 0.526 1.452 5.053 1.00 97.63 5 A 1 ATOM 35 C CB . LEU A 1 5 ? 0.373 2.939 8.023 1.00 97.20 5 A 1 ATOM 36 C CG . LEU A 1 5 ? 0.340 4.430 8.360 1.00 94.08 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? 0.591 4.660 9.844 1.00 92.02 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? 1.389 5.171 7.544 1.00 91.74 5 A 1 ATOM 39 N N . LEU A 1 6 ? -0.323 0.158 6.686 1.00 97.59 6 A 1 ATOM 40 C CA . LEU A 1 6 ? 0.064 -1.102 6.040 1.00 97.57 6 A 1 ATOM 41 C C . LEU A 1 6 ? -0.667 -1.269 4.710 1.00 97.85 6 A 1 ATOM 42 O O . LEU A 1 6 ? -0.069 -1.671 3.711 1.00 97.72 6 A 1 ATOM 43 C CB . LEU A 1 6 ? -0.246 -2.281 6.968 1.00 97.43 6 A 1 ATOM 44 C CG . LEU A 1 6 ? 0.983 -2.800 7.706 1.00 94.86 6 A 1 ATOM 45 C CD1 . LEU A 1 6 ? 1.013 -2.312 9.144 1.00 93.36 6 A 1 ATOM 46 C CD2 . LEU A 1 6 ? 1.013 -4.320 7.679 1.00 93.07 6 A 1 ATOM 47 N N . LEU A 1 7 ? -1.958 -0.934 4.697 1.00 97.59 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -2.765 -1.022 3.482 1.00 97.51 7 A 1 ATOM 49 C C . LEU A 1 7 ? -2.236 -0.064 2.412 1.00 97.87 7 A 1 ATOM 50 O O . LEU A 1 7 ? -2.159 -0.420 1.235 1.00 97.77 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -4.227 -0.703 3.820 1.00 97.17 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -5.213 -1.331 2.839 1.00 93.55 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -5.528 -2.773 3.243 1.00 92.59 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -6.498 -0.527 2.787 1.00 92.35 7 A 1 ATOM 55 N N . ALA A 1 8 ? -1.850 1.138 2.822 1.00 97.75 8 A 1 ATOM 56 C CA . ALA A 1 8 ? -1.304 2.139 1.906 1.00 97.81 8 A 1 ATOM 57 C C . ALA A 1 8 ? 0.001 1.645 1.272 1.00 98.03 8 A 1 ATOM 58 O O . ALA A 1 8 ? 0.217 1.819 0.071 1.00 97.63 8 A 1 ATOM 59 C CB . ALA A 1 8 ? -1.085 3.447 2.663 1.00 97.57 8 A 1 ATOM 60 N N . VAL A 1 9 ? 0.849 1.010 2.066 1.00 97.48 9 A 1 ATOM 61 C CA . VAL A 1 9 ? 2.112 0.445 1.573 1.00 97.36 9 A 1 ATOM 62 C C . VAL A 1 9 ? 1.834 -0.680 0.573 1.00 97.56 9 A 1 ATOM 63 O O . VAL A 1 9 ? 2.498 -0.775 -0.463 1.00 97.10 9 A 1 ATOM 64 C CB . VAL A 1 9 ? 2.972 -0.057 2.751 1.00 96.90 9 A 1 ATOM 65 C CG1 . VAL A 1 9 ? 4.221 -0.786 2.267 1.00 95.35 9 A 1 ATOM 66 C CG2 . VAL A 1 9 ? 3.400 1.113 3.632 1.00 95.33 9 A 1 ATOM 67 N N . LEU A 1 10 ? 0.838 -1.508 0.873 1.00 97.60 10 A 1 ATOM 68 C CA . LEU A 1 10 ? 0.450 -2.601 -0.018 1.00 97.35 10 A 1 ATOM 69 C C . LEU A 1 10 ? -0.061 -2.059 -1.353 1.00 97.64 10 A 1 ATOM 70 O O . LEU A 1 10 ? 0.293 -2.567 -2.414 1.00 97.27 10 A 1 ATOM 71 C CB . LEU A 1 10 ? -0.624 -3.472 0.665 1.00 97.09 10 A 1 ATOM 72 C CG . LEU A 1 10 ? -0.114 -4.807 1.225 1.00 94.94 10 A 1 ATOM 73 C CD1 . LEU A 1 10 ? 0.357 -5.722 0.114 1.00 92.99 10 A 1 ATOM 74 C CD2 . LEU A 1 10 ? 0.985 -4.601 2.248 1.00 92.88 10 A 1 ATOM 75 N N . CYS A 1 11 ? -0.881 -1.007 -1.298 1.00 97.40 11 A 1 ATOM 76 C CA . CYS A 1 11 ? -1.405 -0.369 -2.506 1.00 97.43 11 A 1 ATOM 77 C C . CYS A 1 11 ? -0.274 0.194 -3.373 1.00 97.46 11 A 1 ATOM 78 O O . CYS A 1 11 ? -0.290 0.044 -4.591 1.00 96.65 11 A 1 ATOM 79 C CB . CYS A 1 11 ? -2.383 0.741 -2.115 1.00 97.03 11 A 1 ATOM 80 S SG . CYS A 1 11 ? -3.959 0.064 -1.540 1.00 95.42 11 A 1 ATOM 81 N N . LEU A 1 12 ? 0.708 0.824 -2.729 1.00 97.49 12 A 1 ATOM 82 C CA . LEU A 1 12 ? 1.867 1.366 -3.437 1.00 97.44 12 A 1 ATOM 83 C C . LEU A 1 12 ? 2.676 0.254 -4.100 1.00 97.69 12 A 1 ATOM 84 O O . LEU A 1 12 ? 3.102 0.392 -5.249 1.00 97.09 12 A 1 ATOM 85 C CB . LEU A 1 12 ? 2.732 2.153 -2.445 1.00 97.01 12 A 1 ATOM 86 C CG . LEU A 1 12 ? 2.319 3.620 -2.329 1.00 93.82 12 A 1 ATOM 87 C CD1 . LEU A 1 12 ? 2.668 4.182 -0.958 1.00 92.03 12 A 1 ATOM 88 C CD2 . LEU A 1 12 ? 3.005 4.447 -3.410 1.00 91.65 12 A 1 ATOM 89 N N . GLY A 1 13 ? 2.861 -0.847 -3.389 1.00 97.53 13 A 1 ATOM 90 C CA . GLY A 1 13 ? 3.579 -1.998 -3.933 1.00 97.39 13 A 1 ATOM 91 C C . GLY A 1 13 ? 2.862 -2.605 -5.128 1.00 97.77 13 A 1 ATOM 92 O O . GLY A 1 13 ? 3.494 -2.975 -6.116 1.00 97.32 13 A 1 ATOM 93 N N . THR A 1 14 ? 1.536 -2.680 -5.058 1.00 97.54 14 A 1 ATOM 94 C CA . THR A 1 14 ? 0.725 -3.214 -6.160 1.00 97.34 14 A 1 ATOM 95 C C . THR A 1 14 ? 0.793 -2.301 -7.381 1.00 97.59 14 A 1 ATOM 96 O O . THR A 1 14 ? 0.844 -2.782 -8.514 1.00 96.53 14 A 1 ATOM 97 C CB . THR A 1 14 ? -0.736 -3.382 -5.724 1.00 96.10 14 A 1 ATOM 98 O OG1 . THR A 1 14 ? -0.795 -4.006 -4.452 1.00 90.75 14 A 1 ATOM 99 C CG2 . THR A 1 14 ? -1.506 -4.254 -6.700 1.00 90.40 14 A 1 ATOM 100 N N . ALA A 1 15 ? 0.798 -0.991 -7.162 1.00 97.54 15 A 1 ATOM 101 C CA . ALA A 1 15 ? 0.897 -0.020 -8.254 1.00 97.41 15 A 1 ATOM 102 C C . ALA A 1 15 ? 2.268 -0.082 -8.935 1.00 97.63 15 A 1 ATOM 103 O O . ALA A 1 15 ? 2.376 0.185 -10.133 1.00 96.63 15 A 1 ATOM 104 C CB . ALA A 1 15 ? 0.628 1.380 -7.709 1.00 96.67 15 A 1 ATOM 105 N N . LEU A 1 16 ? 3.299 -0.428 -8.172 1.00 96.87 16 A 1 ATOM 106 C CA . LEU A 1 16 ? 4.659 -0.559 -8.701 1.00 96.45 16 A 1 ATOM 107 C C . LEU A 1 16 ? 4.777 -1.781 -9.611 1.00 96.61 16 A 1 ATOM 108 O O . LEU A 1 16 ? 5.511 -1.753 -10.601 1.00 95.13 16 A 1 ATOM 109 C CB . LEU A 1 16 ? 5.643 -0.638 -7.527 1.00 95.25 16 A 1 ATOM 110 C CG . LEU A 1 16 ? 7.072 -0.228 -7.872 1.00 91.97 16 A 1 ATOM 111 C CD1 . LEU A 1 16 ? 7.754 0.393 -6.668 1.00 88.31 16 A 1 ATOM 112 C CD2 . LEU A 1 16 ? 7.894 -1.412 -8.365 1.00 85.73 16 A 1 ATOM 113 N N . ALA A 1 17 ? 4.065 -2.847 -9.281 1.00 93.54 17 A 1 ATOM 114 C CA . ALA A 1 17 ? 4.076 -4.079 -10.064 1.00 91.62 17 A 1 ATOM 115 C C . ALA A 1 17 ? 3.237 -3.945 -11.335 1.00 90.44 17 A 1 ATOM 116 O O . ALA A 1 17 ? 2.222 -3.228 -11.319 1.00 85.52 17 A 1 ATOM 117 C CB . ALA A 1 17 ? 3.593 -5.238 -9.201 1.00 87.04 17 A 1 ATOM 118 O OXT . ALA A 1 17 ? 3.589 -4.570 -12.347 1.00 78.92 17 A 1 #