# 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_spkb37787 # _entry.id spkb37787 # 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" "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" "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" "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 ALA 2 1 n LYS 3 1 n ALA 4 1 n ILE 5 1 n VAL 6 1 n LEU 7 1 n LEU 8 1 n SER 9 1 n ALA 10 1 n LEU 11 1 n CYS 12 1 n ILE 13 1 n LEU 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 @ 2025-07-07 02:54:44)" _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 95.00 _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 87.19 1 1 A ALA 2 2 95.98 1 2 A LYS 3 2 91.76 1 3 A ALA 4 2 97.43 1 4 A ILE 5 2 95.97 1 5 A VAL 6 2 97.08 1 6 A LEU 7 2 94.98 1 7 A LEU 8 2 95.44 1 8 A SER 9 2 96.39 1 9 A ALA 10 2 98.03 1 10 A LEU 11 2 96.11 1 11 A CYS 12 2 97.20 1 12 A ILE 13 2 96.88 1 13 A LEU 14 2 96.27 1 14 A ALA 15 2 97.86 1 15 A LEU 16 2 93.45 1 16 A ALA 17 2 91.07 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 ALA . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n LEU . 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 ? -12.462 0.831 11.776 1.00 92.83 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.154 1.413 11.410 1.00 93.59 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.483 0.579 10.320 1.00 94.03 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.138 -0.572 10.555 1.00 92.06 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.246 1.452 12.636 1.00 90.55 1 A 1 ATOM 6 C CG . MET A 1 1 ? -10.808 2.342 13.730 1.00 84.37 1 A 1 ATOM 7 S SD . MET A 1 1 ? -9.860 2.197 15.242 1.00 79.57 1 A 1 ATOM 8 C CE . MET A 1 1 ? -10.827 3.231 16.313 1.00 70.54 1 A 1 ATOM 9 N N . ALA A 1 2 ? -10.312 1.156 9.141 1.00 94.18 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -9.703 0.446 8.011 1.00 96.62 2 A 1 ATOM 11 C C . ALA A 1 2 ? -8.419 1.142 7.535 1.00 97.49 2 A 1 ATOM 12 O O . ALA A 1 2 ? -8.124 1.176 6.338 1.00 96.38 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -10.715 0.349 6.880 1.00 95.23 2 A 1 ATOM 14 N N . LYS A 1 3 ? -7.674 1.706 8.469 1.00 96.84 3 A 1 ATOM 15 C CA . LYS A 1 3 ? -6.433 2.411 8.139 1.00 97.07 3 A 1 ATOM 16 C C . LYS A 1 3 ? -5.261 1.446 7.956 1.00 97.32 3 A 1 ATOM 17 O O . LYS A 1 3 ? -4.293 1.773 7.270 1.00 96.77 3 A 1 ATOM 18 C CB . LYS A 1 3 ? -6.110 3.429 9.236 1.00 96.23 3 A 1 ATOM 19 C CG . LYS A 1 3 ? -6.537 4.839 8.869 1.00 91.21 3 A 1 ATOM 20 C CD . LYS A 1 3 ? -7.992 5.094 9.248 1.00 88.76 3 A 1 ATOM 21 C CE . LYS A 1 3 ? -8.376 6.528 8.945 1.00 84.06 3 A 1 ATOM 22 N NZ . LYS A 1 3 ? -9.689 6.873 9.524 1.00 77.61 3 A 1 ATOM 23 N N . ALA A 1 4 ? -5.355 0.282 8.558 1.00 96.72 4 A 1 ATOM 24 C CA . ALA A 1 4 ? -4.291 -0.721 8.463 1.00 97.65 4 A 1 ATOM 25 C C . ALA A 1 4 ? -4.065 -1.165 7.019 1.00 98.07 4 A 1 ATOM 26 O O . ALA A 1 4 ? -2.932 -1.397 6.601 1.00 97.55 4 A 1 ATOM 27 C CB . ALA A 1 4 ? -4.645 -1.919 9.337 1.00 97.18 4 A 1 ATOM 28 N N . ILE A 1 5 ? -5.152 -1.274 6.249 1.00 97.62 5 A 1 ATOM 29 C CA . ILE A 1 5 ? -5.077 -1.690 4.847 1.00 97.58 5 A 1 ATOM 30 C C . ILE A 1 5 ? -4.357 -0.637 4.010 1.00 97.61 5 A 1 ATOM 31 O O . ILE A 1 5 ? -3.597 -0.967 3.100 1.00 97.02 5 A 1 ATOM 32 C CB . ILE A 1 5 ? -6.491 -1.953 4.302 1.00 97.57 5 A 1 ATOM 33 C CG1 . ILE A 1 5 ? -7.143 -3.127 5.040 1.00 95.22 5 A 1 ATOM 34 C CG2 . ILE A 1 5 ? -6.445 -2.277 2.804 1.00 94.38 5 A 1 ATOM 35 C CD1 . ILE A 1 5 ? -8.580 -2.851 5.386 1.00 90.74 5 A 1 ATOM 36 N N . VAL A 1 6 ? -4.595 0.619 4.316 1.00 97.93 6 A 1 ATOM 37 C CA . VAL A 1 6 ? -3.969 1.729 3.590 1.00 97.86 6 A 1 ATOM 38 C C . VAL A 1 6 ? -2.454 1.714 3.789 1.00 97.89 6 A 1 ATOM 39 O O . VAL A 1 6 ? -1.693 1.937 2.843 1.00 97.48 6 A 1 ATOM 40 C CB . VAL A 1 6 ? -4.552 3.078 4.047 1.00 97.50 6 A 1 ATOM 41 C CG1 . VAL A 1 6 ? -3.944 4.228 3.263 1.00 95.56 6 A 1 ATOM 42 C CG2 . VAL A 1 6 ? -6.067 3.089 3.892 1.00 95.34 6 A 1 ATOM 43 N N . LEU A 1 7 ? -2.029 1.444 5.005 1.00 97.50 7 A 1 ATOM 44 C CA . LEU A 1 7 ? -0.602 1.408 5.324 1.00 97.28 7 A 1 ATOM 45 C C . LEU A 1 7 ? 0.092 0.256 4.602 1.00 97.60 7 A 1 ATOM 46 O O . LEU A 1 7 ? 1.175 0.429 4.042 1.00 97.33 7 A 1 ATOM 47 C CB . LEU A 1 7 ? -0.424 1.268 6.839 1.00 97.13 7 A 1 ATOM 48 C CG . LEU A 1 7 ? -0.918 2.476 7.630 1.00 91.92 7 A 1 ATOM 49 C CD1 . LEU A 1 7 ? -1.190 2.090 9.075 1.00 90.19 7 A 1 ATOM 50 C CD2 . LEU A 1 7 ? 0.105 3.605 7.579 1.00 90.89 7 A 1 ATOM 51 N N . LEU A 1 8 ? -0.539 -0.900 4.616 1.00 97.74 8 A 1 ATOM 52 C CA . LEU A 1 8 ? 0.021 -2.083 3.960 1.00 97.70 8 A 1 ATOM 53 C C . LEU A 1 8 ? 0.004 -1.928 2.445 1.00 97.95 8 A 1 ATOM 54 O O . LEU A 1 8 ? 0.987 -2.247 1.774 1.00 97.78 8 A 1 ATOM 55 C CB . LEU A 1 8 ? -0.773 -3.323 4.379 1.00 97.60 8 A 1 ATOM 56 C CG . LEU A 1 8 ? -0.039 -4.633 4.107 1.00 93.16 8 A 1 ATOM 57 C CD1 . LEU A 1 8 ? 1.048 -4.872 5.153 1.00 90.30 8 A 1 ATOM 58 C CD2 . LEU A 1 8 ? -1.019 -5.795 4.108 1.00 91.27 8 A 1 ATOM 59 N N . SER A 1 9 ? -1.097 -1.437 1.901 1.00 97.80 9 A 1 ATOM 60 C CA . SER A 1 9 ? -1.238 -1.256 0.455 1.00 97.77 9 A 1 ATOM 61 C C . SER A 1 9 ? -0.256 -0.211 -0.065 1.00 98.08 9 A 1 ATOM 62 O O . SER A 1 9 ? 0.360 -0.404 -1.110 1.00 97.80 9 A 1 ATOM 63 C CB . SER A 1 9 ? -2.668 -0.840 0.124 1.00 97.14 9 A 1 ATOM 64 O OG . SER A 1 9 ? -2.972 0.405 0.702 1.00 89.78 9 A 1 ATOM 65 N N . ALA A 1 10 ? -0.099 0.875 0.667 1.00 97.97 10 A 1 ATOM 66 C CA . ALA A 1 10 ? 0.822 1.943 0.273 1.00 98.09 10 A 1 ATOM 67 C C . ALA A 1 10 ? 2.261 1.437 0.212 1.00 98.37 10 A 1 ATOM 68 O O . ALA A 1 10 ? 3.007 1.785 -0.705 1.00 97.98 10 A 1 ATOM 69 C CB . ALA A 1 10 ? 0.712 3.097 1.264 1.00 97.75 10 A 1 ATOM 70 N N . LEU A 1 11 ? 2.632 0.615 1.170 1.00 98.19 11 A 1 ATOM 71 C CA . LEU A 1 11 ? 3.981 0.049 1.219 1.00 98.13 11 A 1 ATOM 72 C C . LEU A 1 11 ? 4.198 -0.933 0.071 1.00 98.31 11 A 1 ATOM 73 O O . LEU A 1 11 ? 5.256 -0.933 -0.558 1.00 97.98 11 A 1 ATOM 74 C CB . LEU A 1 11 ? 4.192 -0.646 2.568 1.00 97.87 11 A 1 ATOM 75 C CG . LEU A 1 11 ? 5.660 -0.923 2.888 1.00 94.78 11 A 1 ATOM 76 C CD1 . LEU A 1 11 ? 6.367 0.362 3.326 1.00 91.54 11 A 1 ATOM 77 C CD2 . LEU A 1 11 ? 5.774 -1.968 3.985 1.00 92.11 11 A 1 ATOM 78 N N . CYS A 1 12 ? 3.202 -1.759 -0.208 1.00 97.91 12 A 1 ATOM 79 C CA . CYS A 1 12 ? 3.283 -2.748 -1.282 1.00 97.99 12 A 1 ATOM 80 C C . CYS A 1 12 ? 3.384 -2.071 -2.650 1.00 98.22 12 A 1 ATOM 81 O O . CYS A 1 12 ? 4.172 -2.480 -3.496 1.00 97.77 12 A 1 ATOM 82 C CB . CYS A 1 12 ? 2.060 -3.662 -1.232 1.00 97.56 12 A 1 ATOM 83 S SG . CYS A 1 12 ? 2.193 -4.905 0.073 1.00 93.75 12 A 1 ATOM 84 N N . ILE A 1 13 ? 2.580 -1.046 -2.859 1.00 97.98 13 A 1 ATOM 85 C CA . ILE A 1 13 ? 2.579 -0.311 -4.122 1.00 97.97 13 A 1 ATOM 86 C C . ILE A 1 13 ? 3.915 0.392 -4.336 1.00 98.24 13 A 1 ATOM 87 O O . ILE A 1 13 ? 4.469 0.364 -5.437 1.00 97.89 13 A 1 ATOM 88 C CB . ILE A 1 13 ? 1.421 0.703 -4.142 1.00 97.65 13 A 1 ATOM 89 C CG1 . ILE A 1 13 ? 0.074 -0.026 -4.169 1.00 96.52 13 A 1 ATOM 90 C CG2 . ILE A 1 13 ? 1.532 1.621 -5.369 1.00 95.98 13 A 1 ATOM 91 C CD1 . ILE A 1 13 ? -1.052 0.817 -3.609 1.00 92.84 13 A 1 ATOM 92 N N . LEU A 1 14 ? 4.427 1.012 -3.299 1.00 98.23 14 A 1 ATOM 93 C CA . LEU A 1 14 ? 5.704 1.718 -3.380 1.00 98.11 14 A 1 ATOM 94 C C . LEU A 1 14 ? 6.856 0.749 -3.632 1.00 98.29 14 A 1 ATOM 95 O O . LEU A 1 14 ? 7.783 1.064 -4.381 1.00 97.82 14 A 1 ATOM 96 C CB . LEU A 1 14 ? 5.938 2.498 -2.084 1.00 97.77 14 A 1 ATOM 97 C CG . LEU A 1 14 ? 6.977 3.609 -2.220 1.00 95.11 14 A 1 ATOM 98 C CD1 . LEU A 1 14 ? 6.424 4.768 -3.037 1.00 92.41 14 A 1 ATOM 99 C CD2 . LEU A 1 14 ? 7.402 4.096 -0.846 1.00 92.43 14 A 1 ATOM 100 N N . ALA A 1 15 ? 6.790 -0.417 -3.028 1.00 97.96 15 A 1 ATOM 101 C CA . ALA A 1 15 ? 7.832 -1.433 -3.185 1.00 97.98 15 A 1 ATOM 102 C C . ALA A 1 15 ? 7.853 -1.998 -4.602 1.00 98.23 15 A 1 ATOM 103 O O . ALA A 1 15 ? 8.923 -2.265 -5.153 1.00 97.69 15 A 1 ATOM 104 C CB . ALA A 1 15 ? 7.613 -2.553 -2.171 1.00 97.43 15 A 1 ATOM 105 N N . LEU A 1 16 ? 6.678 -2.189 -5.190 1.00 96.68 16 A 1 ATOM 106 C CA . LEU A 1 16 ? 6.559 -2.732 -6.544 1.00 96.36 16 A 1 ATOM 107 C C . LEU A 1 16 ? 6.588 -1.637 -7.602 1.00 96.89 16 A 1 ATOM 108 O O . LEU A 1 16 ? 6.948 -1.899 -8.750 1.00 95.71 16 A 1 ATOM 109 C CB . LEU A 1 16 ? 5.256 -3.535 -6.648 1.00 95.37 16 A 1 ATOM 110 C CG . LEU A 1 16 ? 5.338 -4.911 -5.985 1.00 92.08 16 A 1 ATOM 111 C CD1 . LEU A 1 16 ? 3.952 -5.391 -5.579 1.00 87.86 16 A 1 ATOM 112 C CD2 . LEU A 1 16 ? 5.978 -5.909 -6.943 1.00 86.67 16 A 1 ATOM 113 N N . ALA A 1 17 ? 6.204 -0.433 -7.229 1.00 95.87 17 A 1 ATOM 114 C CA . ALA A 1 17 ? 6.151 0.706 -8.143 1.00 94.22 17 A 1 ATOM 115 C C . ALA A 1 17 ? 7.537 1.013 -8.715 1.00 92.70 17 A 1 ATOM 116 O O . ALA A 1 17 ? 7.646 1.183 -9.942 1.00 90.10 17 A 1 ATOM 117 C CB . ALA A 1 17 ? 5.579 1.927 -7.422 1.00 90.46 17 A 1 ATOM 118 O OXT . ALA A 1 17 ? 8.483 1.097 -7.955 1.00 83.05 17 A 1 #