# 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_403 # _entry.id 403 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "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" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "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 LYS 2 1 n CYS 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n ALA 7 1 n LEU 8 1 n ALA 9 1 n LEU 10 1 n THR 11 1 n CYS 12 1 n GLY 13 1 n ALA 14 1 n GLN 15 1 n ALA 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 @ 2025-05-28 20:37:44)" _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 87.83 _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 83.20 1 1 A LYS 2 2 85.05 1 2 A CYS 3 2 88.60 1 3 A LEU 4 2 90.52 1 4 A LEU 5 2 91.56 1 5 A LEU 6 2 90.92 1 6 A ALA 7 2 95.00 1 7 A LEU 8 2 91.27 1 8 A ALA 9 2 94.13 1 9 A LEU 10 2 91.16 1 10 A THR 11 2 90.97 1 11 A CYS 12 2 88.52 1 12 A GLY 13 2 90.02 1 13 A ALA 14 2 88.69 1 14 A GLN 15 2 76.92 1 15 A ALA 16 2 74.36 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 LYS . 2 A 2 A 3 1 n CYS . 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 ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n GLN . 15 A 15 A 16 1 n ALA . 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 ? -2.362 -5.738 -4.377 1.00 87.27 1 A 1 ATOM 2 C CA . MET A 1 1 ? -1.976 -5.430 -2.976 1.00 88.21 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.000 -4.509 -2.310 1.00 89.60 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.626 -3.685 -2.968 1.00 87.35 1 A 1 ATOM 5 C CB . MET A 1 1 ? -0.615 -4.740 -2.961 1.00 85.43 1 A 1 ATOM 6 C CG . MET A 1 1 ? 0.512 -5.700 -3.308 1.00 82.91 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.719 -6.983 -2.080 1.00 78.25 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.410 -6.038 -0.728 1.00 66.61 1 A 1 ATOM 9 N N . LYS A 1 2 ? -3.153 -4.631 -1.002 1.00 89.98 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.091 -3.786 -0.243 1.00 90.03 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.337 -2.575 0.315 1.00 91.02 2 A 1 ATOM 12 O O . LYS A 1 2 ? -2.890 -2.577 1.453 1.00 91.16 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -4.702 -4.606 0.887 1.00 89.53 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -5.568 -5.732 0.371 1.00 84.77 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -6.201 -6.493 1.521 1.00 82.09 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -7.110 -7.590 0.990 1.00 76.65 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -6.350 -8.575 0.194 1.00 70.20 2 A 1 ATOM 18 N N . CYS A 1 3 ? -3.164 -1.566 -0.493 1.00 88.45 3 A 1 ATOM 19 C CA . CYS A 1 3 ? -2.434 -0.359 -0.095 1.00 90.18 3 A 1 ATOM 20 C C . CYS A 1 3 ? -3.368 0.820 0.166 1.00 92.14 3 A 1 ATOM 21 O O . CYS A 1 3 ? -3.023 1.740 0.891 1.00 89.62 3 A 1 ATOM 22 C CB . CYS A 1 3 ? -1.459 -0.001 -1.214 1.00 87.55 3 A 1 ATOM 23 S SG . CYS A 1 3 ? -1.829 -0.905 -2.741 1.00 83.67 3 A 1 ATOM 24 N N . LEU A 1 4 ? -4.551 0.797 -0.432 1.00 92.19 4 A 1 ATOM 25 C CA . LEU A 1 4 ? -5.505 1.893 -0.257 1.00 93.52 4 A 1 ATOM 26 C C . LEU A 1 4 ? -5.975 1.990 1.195 1.00 95.04 4 A 1 ATOM 27 O O . LEU A 1 4 ? -6.304 3.067 1.672 1.00 94.48 4 A 1 ATOM 28 C CB . LEU A 1 4 ? -6.708 1.687 -1.181 1.00 93.87 4 A 1 ATOM 29 C CG . LEU A 1 4 ? -6.418 2.063 -2.633 1.00 87.52 4 A 1 ATOM 30 C CD1 . LEU A 1 4 ? -5.986 3.516 -2.699 1.00 83.68 4 A 1 ATOM 31 C CD2 . LEU A 1 4 ? -5.332 1.171 -3.205 1.00 83.85 4 A 1 ATOM 32 N N . LEU A 1 5 ? -6.013 0.865 1.889 1.00 93.54 5 A 1 ATOM 33 C CA . LEU A 1 5 ? -6.452 0.866 3.289 1.00 94.01 5 A 1 ATOM 34 C C . LEU A 1 5 ? -5.326 1.299 4.231 1.00 94.79 5 A 1 ATOM 35 O O . LEU A 1 5 ? -5.477 1.274 5.444 1.00 94.40 5 A 1 ATOM 36 C CB . LEU A 1 5 ? -6.953 -0.533 3.658 1.00 94.06 5 A 1 ATOM 37 C CG . LEU A 1 5 ? -5.986 -1.626 3.211 1.00 88.68 5 A 1 ATOM 38 C CD1 . LEU A 1 5 ? -5.002 -1.954 4.318 1.00 86.45 5 A 1 ATOM 39 C CD2 . LEU A 1 5 ? -6.782 -2.863 2.833 1.00 86.58 5 A 1 ATOM 40 N N . LEU A 1 6 ? -4.191 1.701 3.686 1.00 94.06 6 A 1 ATOM 41 C CA . LEU A 1 6 ? -3.055 2.151 4.500 1.00 93.84 6 A 1 ATOM 42 C C . LEU A 1 6 ? -2.912 3.670 4.460 1.00 94.80 6 A 1 ATOM 43 O O . LEU A 1 6 ? -1.862 4.215 4.778 1.00 94.17 6 A 1 ATOM 44 C CB . LEU A 1 6 ? -1.767 1.498 3.979 1.00 93.49 6 A 1 ATOM 45 C CG . LEU A 1 6 ? -1.749 -0.013 4.144 1.00 87.51 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? -0.476 -0.578 3.528 1.00 84.69 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? -1.813 -0.376 5.620 1.00 84.80 6 A 1 ATOM 48 N N . ALA A 1 7 ? -3.982 4.354 4.075 1.00 94.75 7 A 1 ATOM 49 C CA . ALA A 1 7 ? -3.983 5.827 3.974 1.00 94.95 7 A 1 ATOM 50 C C . ALA A 1 7 ? -3.415 6.290 2.635 1.00 95.93 7 A 1 ATOM 51 O O . ALA A 1 7 ? -3.345 7.483 2.360 1.00 94.80 7 A 1 ATOM 52 C CB . ALA A 1 7 ? -3.177 6.435 5.119 1.00 94.59 7 A 1 ATOM 53 N N . LEU A 1 8 ? -3.007 5.340 1.785 1.00 94.69 8 A 1 ATOM 54 C CA . LEU A 1 8 ? -2.487 5.665 0.447 1.00 94.21 8 A 1 ATOM 55 C C . LEU A 1 8 ? -1.261 6.577 0.539 1.00 95.10 8 A 1 ATOM 56 O O . LEU A 1 8 ? -0.961 7.328 -0.383 1.00 93.88 8 A 1 ATOM 57 C CB . LEU A 1 8 ? -3.596 6.355 -0.355 1.00 93.99 8 A 1 ATOM 58 C CG . LEU A 1 8 ? -3.220 6.540 -1.824 1.00 87.86 8 A 1 ATOM 59 C CD1 . LEU A 1 8 ? -3.039 5.194 -2.495 1.00 84.94 8 A 1 ATOM 60 C CD2 . LEU A 1 8 ? -4.304 7.341 -2.539 1.00 85.49 8 A 1 ATOM 61 N N . ALA A 1 9 ? -0.555 6.516 1.649 1.00 94.46 9 A 1 ATOM 62 C CA . ALA A 1 9 ? 0.626 7.367 1.849 1.00 94.25 9 A 1 ATOM 63 C C . ALA A 1 9 ? 1.910 6.613 1.505 1.00 94.96 9 A 1 ATOM 64 O O . ALA A 1 9 ? 3.005 7.046 1.846 1.00 93.38 9 A 1 ATOM 65 C CB . ALA A 1 9 ? 0.662 7.841 3.299 1.00 93.61 9 A 1 ATOM 66 N N . LEU A 1 10 ? 1.783 5.472 0.827 1.00 94.65 10 A 1 ATOM 67 C CA . LEU A 1 10 ? 2.943 4.645 0.473 1.00 94.14 10 A 1 ATOM 68 C C . LEU A 1 10 ? 2.971 4.333 -1.018 1.00 94.97 10 A 1 ATOM 69 O O . LEU A 1 10 ? 3.643 3.405 -1.455 1.00 92.79 10 A 1 ATOM 70 C CB . LEU A 1 10 ? 2.885 3.339 1.269 1.00 93.60 10 A 1 ATOM 71 C CG . LEU A 1 10 ? 2.807 3.545 2.775 1.00 89.22 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? 2.600 2.201 3.463 1.00 85.31 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? 4.085 4.198 3.285 1.00 84.61 10 A 1 ATOM 74 N N . THR A 1 11 ? 2.252 5.111 -1.810 1.00 94.43 11 A 1 ATOM 75 C CA . THR A 1 11 ? 2.160 4.888 -3.262 1.00 93.60 11 A 1 ATOM 76 C C . THR A 1 11 ? 2.039 3.389 -3.569 1.00 93.70 11 A 1 ATOM 77 O O . THR A 1 11 ? 3.032 2.689 -3.728 1.00 91.27 11 A 1 ATOM 78 C CB . THR A 1 11 ? 3.381 5.496 -3.970 1.00 92.42 11 A 1 ATOM 79 O OG1 . THR A 1 11 ? 3.353 5.125 -5.352 1.00 86.65 11 A 1 ATOM 80 C CG2 . THR A 1 11 ? 4.695 5.007 -3.377 1.00 84.73 11 A 1 ATOM 81 N N . CYS A 1 12 ? 0.821 2.919 -3.634 1.00 89.79 12 A 1 ATOM 82 C CA . CYS A 1 12 ? 0.535 1.493 -3.882 1.00 90.26 12 A 1 ATOM 83 C C . CYS A 1 12 ? 1.439 0.872 -4.948 1.00 91.39 12 A 1 ATOM 84 O O . CYS A 1 12 ? 1.834 -0.276 -4.857 1.00 88.69 12 A 1 ATOM 85 C CB . CYS A 1 12 ? -0.923 1.368 -4.309 1.00 88.73 12 A 1 ATOM 86 S SG . CYS A 1 12 ? -1.464 -0.341 -4.368 1.00 82.28 12 A 1 ATOM 87 N N . GLY A 1 13 ? 1.772 1.612 -5.972 1.00 90.12 13 A 1 ATOM 88 C CA . GLY A 1 13 ? 2.625 1.090 -7.047 1.00 89.55 13 A 1 ATOM 89 C C . GLY A 1 13 ? 4.024 0.718 -6.580 1.00 90.76 13 A 1 ATOM 90 O O . GLY A 1 13 ? 4.762 0.053 -7.298 1.00 89.66 13 A 1 ATOM 91 N N . ALA A 1 14 ? 4.425 1.128 -5.390 1.00 89.64 14 A 1 ATOM 92 C CA . ALA A 1 14 ? 5.761 0.822 -4.864 1.00 89.13 14 A 1 ATOM 93 C C . ALA A 1 14 ? 5.784 -0.457 -4.036 1.00 90.41 14 A 1 ATOM 94 O O . ALA A 1 14 ? 6.828 -1.074 -3.861 1.00 87.12 14 A 1 ATOM 95 C CB . ALA A 1 14 ? 6.252 1.991 -4.017 1.00 87.13 14 A 1 ATOM 96 N N . GLN A 1 15 ? 4.650 -0.877 -3.533 1.00 85.90 15 A 1 ATOM 97 C CA . GLN A 1 15 ? 4.575 -2.094 -2.711 1.00 85.32 15 A 1 ATOM 98 C C . GLN A 1 15 ? 4.710 -3.339 -3.585 1.00 85.68 15 A 1 ATOM 99 O O . GLN A 1 15 ? 3.967 -3.513 -4.536 1.00 80.17 15 A 1 ATOM 100 C CB . GLN A 1 15 ? 3.255 -2.127 -1.953 1.00 82.18 15 A 1 ATOM 101 C CG . GLN A 1 15 ? 3.182 -1.020 -0.929 1.00 73.61 15 A 1 ATOM 102 C CD . GLN A 1 15 ? 1.969 -1.174 -0.045 1.00 70.00 15 A 1 ATOM 103 O OE1 . GLN A 1 15 ? 0.955 -1.702 -0.460 1.00 66.90 15 A 1 ATOM 104 N NE2 . GLN A 1 15 ? 2.061 -0.724 1.195 1.00 62.49 15 A 1 ATOM 105 N N . ALA A 1 16 ? 5.668 -4.174 -3.276 1.00 82.32 16 A 1 ATOM 106 C CA . ALA A 1 16 ? 5.922 -5.387 -4.053 1.00 78.74 16 A 1 ATOM 107 C C . ALA A 1 16 ? 4.733 -6.349 -3.977 1.00 76.79 16 A 1 ATOM 108 O O . ALA A 1 16 ? 3.750 -6.140 -4.685 1.00 70.34 16 A 1 ATOM 109 C CB . ALA A 1 16 ? 7.183 -6.069 -3.522 1.00 71.80 16 A 1 ATOM 110 O OXT . ALA A 1 16 ? 4.794 -7.338 -3.287 1.00 66.18 16 A 1 #