# 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_spkb37733 # _entry.id spkb37733 # 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" "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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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 MET 2 1 n SER 3 1 n ALA 4 1 n LEU 5 1 n PHE 6 1 n LEU 7 1 n VAL 8 1 n LEU 9 1 n SER 10 1 n VAL 11 1 n SER 12 1 n LEU 13 1 n LEU 14 1 n VAL 15 1 n SER 16 1 n GLY 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 @ 2025-07-05 09:37:39)" _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 95.99 _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 90.91 1 1 A MET 2 2 91.44 1 2 A SER 3 2 96.03 1 3 A ALA 4 2 98.06 1 4 A LEU 5 2 96.20 1 5 A PHE 6 2 96.23 1 6 A LEU 7 2 96.87 1 7 A VAL 8 2 98.07 1 8 A LEU 9 2 96.12 1 9 A SER 10 2 97.38 1 10 A VAL 11 2 97.98 1 11 A SER 12 2 97.97 1 12 A LEU 13 2 97.24 1 13 A LEU 14 2 97.38 1 14 A VAL 15 2 97.44 1 15 A SER 16 2 95.46 1 16 A GLY 17 2 91.47 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 MET . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n GLY . 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 ? -2.298 4.419 13.407 1.00 96.18 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.153 3.567 12.553 1.00 96.72 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.302 2.886 11.475 1.00 96.52 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.063 3.458 10.410 1.00 95.47 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.254 4.394 11.896 1.00 94.28 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.304 4.872 12.901 1.00 88.14 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.633 5.984 14.136 1.00 84.44 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.086 6.304 15.111 1.00 75.51 1 A 1 ATOM 9 N N . MET A 1 2 ? -1.848 1.677 11.772 1.00 97.21 2 A 1 ATOM 10 C CA . MET A 1 2 ? -1.005 0.926 10.839 1.00 97.41 2 A 1 ATOM 11 C C . MET A 1 2 ? -1.800 0.428 9.630 1.00 97.67 2 A 1 ATOM 12 O O . MET A 1 2 ? -1.250 0.266 8.540 1.00 97.08 2 A 1 ATOM 13 C CB . MET A 1 2 ? -0.355 -0.251 11.564 1.00 95.65 2 A 1 ATOM 14 C CG . MET A 1 2 ? 0.605 0.198 12.655 1.00 89.89 2 A 1 ATOM 15 S SD . MET A 1 2 ? 1.288 -1.189 13.572 1.00 83.15 2 A 1 ATOM 16 C CE . MET A 1 2 ? 2.347 -0.314 14.707 1.00 73.48 2 A 1 ATOM 17 N N . SER A 1 3 ? -3.097 0.196 9.821 1.00 97.05 3 A 1 ATOM 18 C CA . SER A 1 3 ? -3.970 -0.278 8.746 1.00 97.87 3 A 1 ATOM 19 C C . SER A 1 3 ? -4.001 0.704 7.580 1.00 98.25 3 A 1 ATOM 20 O O . SER A 1 3 ? -4.090 0.302 6.419 1.00 97.59 3 A 1 ATOM 21 C CB . SER A 1 3 ? -5.383 -0.499 9.277 1.00 96.53 3 A 1 ATOM 22 O OG . SER A 1 3 ? -5.366 -1.431 10.347 1.00 88.88 3 A 1 ATOM 23 N N . ALA A 1 4 ? -3.932 1.996 7.890 1.00 97.61 4 A 1 ATOM 24 C CA . ALA A 1 4 ? -3.938 3.034 6.859 1.00 98.21 4 A 1 ATOM 25 C C . ALA A 1 4 ? -2.735 2.887 5.933 1.00 98.52 4 A 1 ATOM 26 O O . ALA A 1 4 ? -2.849 3.045 4.717 1.00 98.23 4 A 1 ATOM 27 C CB . ALA A 1 4 ? -3.942 4.415 7.507 1.00 97.71 4 A 1 ATOM 28 N N . LEU A 1 5 ? -1.577 2.580 6.511 1.00 98.14 5 A 1 ATOM 29 C CA . LEU A 1 5 ? -0.355 2.405 5.730 1.00 98.25 5 A 1 ATOM 30 C C . LEU A 1 5 ? -0.485 1.216 4.784 1.00 98.40 5 A 1 ATOM 31 O O . LEU A 1 5 ? -0.102 1.293 3.614 1.00 98.24 5 A 1 ATOM 32 C CB . LEU A 1 5 ? 0.844 2.205 6.662 1.00 98.10 5 A 1 ATOM 33 C CG . LEU A 1 5 ? 1.193 3.422 7.517 1.00 95.02 5 A 1 ATOM 34 C CD1 . LEU A 1 5 ? 2.278 3.063 8.527 1.00 91.68 5 A 1 ATOM 35 C CD2 . LEU A 1 5 ? 1.659 4.575 6.638 1.00 91.78 5 A 1 ATOM 36 N N . PHE A 1 6 ? -1.042 0.114 5.298 1.00 98.44 6 A 1 ATOM 37 C CA . PHE A 1 6 ? -1.225 -1.089 4.489 1.00 98.47 6 A 1 ATOM 38 C C . PHE A 1 6 ? -2.191 -0.831 3.335 1.00 98.55 6 A 1 ATOM 39 O O . PHE A 1 6 ? -1.978 -1.306 2.217 1.00 98.34 6 A 1 ATOM 40 C CB . PHE A 1 6 ? -1.740 -2.235 5.360 1.00 98.28 6 A 1 ATOM 41 C CG . PHE A 1 6 ? -1.617 -3.573 4.682 1.00 96.84 6 A 1 ATOM 42 C CD1 . PHE A 1 6 ? -2.652 -4.073 3.906 1.00 94.09 6 A 1 ATOM 43 C CD2 . PHE A 1 6 ? -0.454 -4.315 4.818 1.00 94.58 6 A 1 ATOM 44 C CE1 . PHE A 1 6 ? -2.535 -5.299 3.267 1.00 93.57 6 A 1 ATOM 45 C CE2 . PHE A 1 6 ? -0.333 -5.546 4.178 1.00 93.31 6 A 1 ATOM 46 C CZ . PHE A 1 6 ? -1.371 -6.038 3.403 1.00 94.06 6 A 1 ATOM 47 N N . LEU A 1 7 ? -3.244 -0.065 3.608 1.00 98.53 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -4.230 0.273 2.581 1.00 98.50 7 A 1 ATOM 49 C C . LEU A 1 7 ? -3.592 1.093 1.465 1.00 98.59 7 A 1 ATOM 50 O O . LEU A 1 7 ? -3.814 0.831 0.280 1.00 98.43 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -5.391 1.051 3.209 1.00 98.42 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -6.328 0.190 4.060 1.00 95.20 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -7.275 1.073 4.861 1.00 93.18 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -7.120 -0.766 3.179 1.00 94.14 7 A 1 ATOM 55 N N . VAL A 1 8 ? -2.803 2.084 1.841 1.00 98.57 8 A 1 ATOM 56 C CA . VAL A 1 8 ? -2.132 2.937 0.858 1.00 98.55 8 A 1 ATOM 57 C C . VAL A 1 8 ? -1.171 2.117 0.004 1.00 98.57 8 A 1 ATOM 58 O O . VAL A 1 8 ? -1.126 2.268 -1.223 1.00 98.31 8 A 1 ATOM 59 C CB . VAL A 1 8 ? -1.376 4.085 1.552 1.00 98.36 8 A 1 ATOM 60 C CG1 . VAL A 1 8 ? -0.568 4.894 0.540 1.00 97.11 8 A 1 ATOM 61 C CG2 . VAL A 1 8 ? -2.356 4.998 2.279 1.00 97.02 8 A 1 ATOM 62 N N . LEU A 1 9 ? -0.404 1.246 0.654 1.00 98.53 9 A 1 ATOM 63 C CA . LEU A 1 9 ? 0.553 0.400 -0.056 1.00 98.40 9 A 1 ATOM 64 C C . LEU A 1 9 ? -0.165 -0.562 -0.997 1.00 98.48 9 A 1 ATOM 65 O O . LEU A 1 9 ? 0.292 -0.805 -2.118 1.00 98.32 9 A 1 ATOM 66 C CB . LEU A 1 9 ? 1.423 -0.373 0.950 1.00 98.25 9 A 1 ATOM 67 C CG . LEU A 1 9 ? 2.747 0.313 1.308 1.00 93.94 9 A 1 ATOM 68 C CD1 . LEU A 1 9 ? 3.670 0.324 0.099 1.00 90.86 9 A 1 ATOM 69 C CD2 . LEU A 1 9 ? 2.515 1.731 1.799 1.00 92.19 9 A 1 ATOM 70 N N . SER A 1 10 ? -1.296 -1.100 -0.560 1.00 98.45 10 A 1 ATOM 71 C CA . SER A 1 10 ? -2.080 -2.021 -1.380 1.00 98.47 10 A 1 ATOM 72 C C . SER A 1 10 ? -2.578 -1.331 -2.646 1.00 98.57 10 A 1 ATOM 73 O O . SER A 1 10 ? -2.508 -1.892 -3.741 1.00 98.20 10 A 1 ATOM 74 C CB . SER A 1 10 ? -3.266 -2.556 -0.585 1.00 98.10 10 A 1 ATOM 75 O OG . SER A 1 10 ? -2.810 -3.331 0.510 1.00 92.50 10 A 1 ATOM 76 N N . VAL A 1 11 ? -3.079 -0.112 -2.493 1.00 98.57 11 A 1 ATOM 77 C CA . VAL A 1 11 ? -3.562 0.659 -3.641 1.00 98.51 11 A 1 ATOM 78 C C . VAL A 1 11 ? -2.420 0.929 -4.611 1.00 98.62 11 A 1 ATOM 79 O O . VAL A 1 11 ? -2.582 0.828 -5.831 1.00 98.25 11 A 1 ATOM 80 C CB . VAL A 1 11 ? -4.195 1.984 -3.186 1.00 98.25 11 A 1 ATOM 81 C CG1 . VAL A 1 11 ? -4.569 2.848 -4.391 1.00 96.80 11 A 1 ATOM 82 C CG2 . VAL A 1 11 ? -5.429 1.711 -2.340 1.00 96.87 11 A 1 ATOM 83 N N . SER A 1 12 ? -1.263 1.265 -4.074 1.00 98.60 12 A 1 ATOM 84 C CA . SER A 1 12 ? -0.086 1.537 -4.898 1.00 98.59 12 A 1 ATOM 85 C C . SER A 1 12 ? 0.296 0.308 -5.719 1.00 98.65 12 A 1 ATOM 86 O O . SER A 1 12 ? 0.626 0.421 -6.901 1.00 98.31 12 A 1 ATOM 87 C CB . SER A 1 12 ? 1.090 1.967 -4.020 1.00 98.40 12 A 1 ATOM 88 O OG . SER A 1 12 ? 2.193 2.340 -4.818 1.00 95.27 12 A 1 ATOM 89 N N . LEU A 1 13 ? 0.229 -0.868 -5.107 1.00 98.74 13 A 1 ATOM 90 C CA . LEU A 1 13 ? 0.553 -2.114 -5.795 1.00 98.67 13 A 1 ATOM 91 C C . LEU A 1 13 ? -0.455 -2.408 -6.898 1.00 98.72 13 A 1 ATOM 92 O O . LEU A 1 13 ? -0.078 -2.839 -7.993 1.00 98.36 13 A 1 ATOM 93 C CB . LEU A 1 13 ? 0.582 -3.267 -4.790 1.00 98.48 13 A 1 ATOM 94 C CG . LEU A 1 13 ? 1.777 -3.221 -3.840 1.00 96.60 13 A 1 ATOM 95 C CD1 . LEU A 1 13 ? 1.584 -4.213 -2.702 1.00 94.12 13 A 1 ATOM 96 C CD2 . LEU A 1 13 ? 3.066 -3.532 -4.592 1.00 94.22 13 A 1 ATOM 97 N N . LEU A 1 14 ? -1.733 -2.168 -6.621 1.00 98.73 14 A 1 ATOM 98 C CA . LEU A 1 14 ? -2.788 -2.394 -7.604 1.00 98.70 14 A 1 ATOM 99 C C . LEU A 1 14 ? -2.615 -1.478 -8.807 1.00 98.72 14 A 1 ATOM 100 O O . LEU A 1 14 ? -2.807 -1.894 -9.952 1.00 98.33 14 A 1 ATOM 101 C CB . LEU A 1 14 ? -4.157 -2.160 -6.964 1.00 98.50 14 A 1 ATOM 102 C CG . LEU A 1 14 ? -4.557 -3.230 -5.949 1.00 96.71 14 A 1 ATOM 103 C CD1 . LEU A 1 14 ? -5.791 -2.798 -5.179 1.00 94.83 14 A 1 ATOM 104 C CD2 . LEU A 1 14 ? -4.813 -4.559 -6.652 1.00 94.53 14 A 1 ATOM 105 N N . VAL A 1 15 ? -2.262 -0.226 -8.556 1.00 98.65 15 A 1 ATOM 106 C CA . VAL A 1 15 ? -2.043 0.741 -9.631 1.00 98.49 15 A 1 ATOM 107 C C . VAL A 1 15 ? -0.825 0.354 -10.456 1.00 98.49 15 A 1 ATOM 108 O O . VAL A 1 15 ? -0.832 0.464 -11.686 1.00 97.96 15 A 1 ATOM 109 C CB . VAL A 1 15 ? -1.867 2.161 -9.066 1.00 97.86 15 A 1 ATOM 110 C CG1 . VAL A 1 15 ? -1.489 3.140 -10.177 1.00 95.18 15 A 1 ATOM 111 C CG2 . VAL A 1 15 ? -3.144 2.621 -8.388 1.00 95.43 15 A 1 ATOM 112 N N . SER A 1 16 ? 0.218 -0.103 -9.784 1.00 98.31 16 A 1 ATOM 113 C CA . SER A 1 16 ? 1.448 -0.514 -10.463 1.00 98.07 16 A 1 ATOM 114 C C . SER A 1 16 ? 1.192 -1.706 -11.376 1.00 97.66 16 A 1 ATOM 115 O O . SER A 1 16 ? 1.748 -1.780 -12.478 1.00 93.45 16 A 1 ATOM 116 C CB . SER A 1 16 ? 2.528 -0.861 -9.440 1.00 96.71 16 A 1 ATOM 117 O OG . SER A 1 16 ? 3.739 -1.165 -10.100 1.00 88.59 16 A 1 ATOM 118 N N . GLY A 1 17 ? 0.322 -2.609 -10.921 1.00 96.36 17 A 1 ATOM 119 C CA . GLY A 1 17 ? -0.030 -3.788 -11.705 1.00 93.61 17 A 1 ATOM 120 C C . GLY A 1 17 ? 1.043 -4.864 -11.622 1.00 90.02 17 A 1 ATOM 121 O O . GLY A 1 17 ? 2.129 -4.671 -12.171 1.00 86.68 17 A 1 ATOM 122 O OXT . GLY A 1 17 ? 0.759 -5.918 -10.997 1.00 90.67 17 A 1 #