# 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_spkb32234 # _entry.id spkb32234 # 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" "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "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 ARG 2 1 n ILE 3 1 n ILE 4 1 n LEU 5 1 n LEU 6 1 n LEU 7 1 n PHE 8 1 n LEU 9 1 n ILE 10 1 n VAL 11 1 n PHE 12 1 n VAL 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 @ 2025-07-12 14:24:46)" _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 95.93 _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 89.38 1 1 A ARG 2 2 90.90 1 2 A ILE 3 2 96.94 1 3 A ILE 4 2 97.44 1 4 A LEU 5 2 96.66 1 5 A LEU 6 2 96.96 1 6 A LEU 7 2 96.64 1 7 A PHE 8 2 95.76 1 8 A LEU 9 2 96.81 1 9 A ILE 10 2 97.70 1 10 A VAL 11 2 98.17 1 11 A PHE 12 2 97.17 1 12 A VAL 13 2 97.82 1 13 A VAL 14 2 97.69 1 14 A ALA 15 2 94.95 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 ARG . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n ILE . 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 PHE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n VAL . 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 ? -3.673 12.850 2.894 1.00 94.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.435 12.344 2.287 1.00 94.89 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.031 11.006 2.914 1.00 95.32 1 A 1 ATOM 4 O O . MET A 1 1 ? -1.137 10.948 3.749 1.00 92.58 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.315 13.371 2.463 1.00 92.30 1 A 1 ATOM 6 C CG . MET A 1 1 ? -1.171 13.848 3.915 1.00 86.74 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.051 15.150 4.087 1.00 84.18 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.106 15.504 5.834 1.00 74.39 1 A 1 ATOM 9 N N . ARG A 1 2 ? -2.690 9.934 2.490 1.00 97.50 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -2.399 8.602 3.015 1.00 98.11 2 A 1 ATOM 11 C C . ARG A 1 2 ? -2.011 7.660 1.876 1.00 98.40 2 A 1 ATOM 12 O O . ARG A 1 2 ? -2.736 6.721 1.551 1.00 97.75 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -3.624 8.071 3.760 1.00 97.24 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -3.947 8.892 5.000 1.00 92.98 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -5.272 8.469 5.596 1.00 90.65 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -5.604 9.230 6.800 1.00 85.88 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -6.786 9.184 7.402 1.00 84.36 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -7.752 8.426 6.916 1.00 79.89 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -7.000 9.896 8.492 1.00 77.13 2 A 1 ATOM 20 N N . ILE A 1 3 ? -0.854 7.920 1.283 1.00 97.93 3 A 1 ATOM 21 C CA . ILE A 1 3 ? -0.384 7.120 0.161 1.00 98.21 3 A 1 ATOM 22 C C . ILE A 1 3 ? 0.228 5.806 0.635 1.00 98.50 3 A 1 ATOM 23 O O . ILE A 1 3 ? 0.137 4.784 -0.040 1.00 98.21 3 A 1 ATOM 24 C CB . ILE A 1 3 ? 0.653 7.900 -0.667 1.00 97.93 3 A 1 ATOM 25 C CG1 . ILE A 1 3 ? 0.198 9.348 -0.873 1.00 96.05 3 A 1 ATOM 26 C CG2 . ILE A 1 3 ? 0.888 7.212 -1.996 1.00 95.46 3 A 1 ATOM 27 C CD1 . ILE A 1 3 ? -1.150 9.456 -1.552 1.00 93.21 3 A 1 ATOM 28 N N . ILE A 1 4 ? 0.869 5.843 1.779 1.00 98.51 4 A 1 ATOM 29 C CA . ILE A 1 4 ? 1.526 4.659 2.332 1.00 98.47 4 A 1 ATOM 30 C C . ILE A 1 4 ? 0.526 3.525 2.533 1.00 98.56 4 A 1 ATOM 31 O O . ILE A 1 4 ? 0.733 2.403 2.073 1.00 98.42 4 A 1 ATOM 32 C CB . ILE A 1 4 ? 2.214 4.991 3.672 1.00 98.31 4 A 1 ATOM 33 C CG1 . ILE A 1 4 ? 3.078 6.251 3.557 1.00 96.96 4 A 1 ATOM 34 C CG2 . ILE A 1 4 ? 3.054 3.804 4.130 1.00 96.53 4 A 1 ATOM 35 C CD1 . ILE A 1 4 ? 4.150 6.145 2.496 1.00 93.79 4 A 1 ATOM 36 N N . LEU A 1 5 ? -0.539 3.810 3.226 1.00 98.71 5 A 1 ATOM 37 C CA . LEU A 1 5 ? -1.568 2.806 3.491 1.00 98.70 5 A 1 ATOM 38 C C . LEU A 1 5 ? -2.239 2.344 2.201 1.00 98.78 5 A 1 ATOM 39 O O . LEU A 1 5 ? -2.620 1.183 2.067 1.00 98.72 5 A 1 ATOM 40 C CB . LEU A 1 5 ? -2.617 3.374 4.450 1.00 98.54 5 A 1 ATOM 41 C CG . LEU A 1 5 ? -2.557 2.794 5.861 1.00 94.10 5 A 1 ATOM 42 C CD1 . LEU A 1 5 ? -1.294 3.257 6.577 1.00 92.34 5 A 1 ATOM 43 C CD2 . LEU A 1 5 ? -3.795 3.187 6.651 1.00 93.38 5 A 1 ATOM 44 N N . LEU A 1 6 ? -2.367 3.251 1.258 1.00 98.80 6 A 1 ATOM 45 C CA . LEU A 1 6 ? -3.015 2.942 -0.012 1.00 98.78 6 A 1 ATOM 46 C C . LEU A 1 6 ? -2.199 1.939 -0.819 1.00 98.83 6 A 1 ATOM 47 O O . LEU A 1 6 ? -2.728 0.931 -1.293 1.00 98.77 6 A 1 ATOM 48 C CB . LEU A 1 6 ? -3.212 4.235 -0.807 1.00 98.70 6 A 1 ATOM 49 C CG . LEU A 1 6 ? -4.455 4.238 -1.683 1.00 94.37 6 A 1 ATOM 50 C CD1 . LEU A 1 6 ? -4.894 5.665 -1.968 1.00 92.86 6 A 1 ATOM 51 C CD2 . LEU A 1 6 ? -4.195 3.508 -2.988 1.00 94.59 6 A 1 ATOM 52 N N . LEU A 1 7 ? -0.913 2.208 -0.982 1.00 98.50 7 A 1 ATOM 53 C CA . LEU A 1 7 ? -0.046 1.319 -1.749 1.00 98.42 7 A 1 ATOM 54 C C . LEU A 1 7 ? 0.106 -0.030 -1.050 1.00 98.57 7 A 1 ATOM 55 O O . LEU A 1 7 ? 0.134 -1.075 -1.702 1.00 98.51 7 A 1 ATOM 56 C CB . LEU A 1 7 ? 1.321 1.984 -1.958 1.00 98.29 7 A 1 ATOM 57 C CG . LEU A 1 7 ? 2.111 2.254 -0.681 1.00 93.87 7 A 1 ATOM 58 C CD1 . LEU A 1 7 ? 3.071 1.103 -0.399 1.00 92.76 7 A 1 ATOM 59 C CD2 . LEU A 1 7 ? 2.890 3.552 -0.802 1.00 94.19 7 A 1 ATOM 60 N N . PHE A 1 8 ? 0.204 -0.012 0.257 1.00 98.61 8 A 1 ATOM 61 C CA . PHE A 1 8 ? 0.327 -1.246 1.031 1.00 98.60 8 A 1 ATOM 62 C C . PHE A 1 8 ? -0.930 -2.092 0.900 1.00 98.68 8 A 1 ATOM 63 O O . PHE A 1 8 ? -0.863 -3.316 0.824 1.00 98.48 8 A 1 ATOM 64 C CB . PHE A 1 8 ? 0.584 -0.914 2.501 1.00 98.38 8 A 1 ATOM 65 C CG . PHE A 1 8 ? 1.988 -1.248 2.936 1.00 95.77 8 A 1 ATOM 66 C CD1 . PHE A 1 8 ? 3.073 -0.585 2.386 1.00 93.29 8 A 1 ATOM 67 C CD2 . PHE A 1 8 ? 2.212 -2.225 3.894 1.00 94.27 8 A 1 ATOM 68 C CE1 . PHE A 1 8 ? 4.364 -0.896 2.775 1.00 92.52 8 A 1 ATOM 69 C CE2 . PHE A 1 8 ? 3.503 -2.536 4.292 1.00 92.68 8 A 1 ATOM 70 C CZ . PHE A 1 8 ? 4.581 -1.871 3.732 1.00 92.08 8 A 1 ATOM 71 N N . LEU A 1 9 ? -2.062 -1.437 0.877 1.00 98.70 9 A 1 ATOM 72 C CA . LEU A 1 9 ? -3.337 -2.131 0.744 1.00 98.64 9 A 1 ATOM 73 C C . LEU A 1 9 ? -3.429 -2.854 -0.597 1.00 98.70 9 A 1 ATOM 74 O O . LEU A 1 9 ? -3.818 -4.018 -0.660 1.00 98.57 9 A 1 ATOM 75 C CB . LEU A 1 9 ? -4.482 -1.127 0.874 1.00 98.48 9 A 1 ATOM 76 C CG . LEU A 1 9 ? -5.871 -1.751 0.801 1.00 93.97 9 A 1 ATOM 77 C CD1 . LEU A 1 9 ? -6.153 -2.566 2.057 1.00 93.09 9 A 1 ATOM 78 C CD2 . LEU A 1 9 ? -6.929 -0.673 0.633 1.00 94.34 9 A 1 ATOM 79 N N . ILE A 1 10 ? -3.072 -2.174 -1.664 1.00 98.71 10 A 1 ATOM 80 C CA . ILE A 1 10 ? -3.128 -2.746 -3.005 1.00 98.64 10 A 1 ATOM 81 C C . ILE A 1 10 ? -2.146 -3.904 -3.140 1.00 98.68 10 A 1 ATOM 82 O O . ILE A 1 10 ? -2.487 -4.968 -3.664 1.00 98.40 10 A 1 ATOM 83 C CB . ILE A 1 10 ? -2.824 -1.671 -4.064 1.00 98.48 10 A 1 ATOM 84 C CG1 . ILE A 1 10 ? -3.880 -0.566 -4.024 1.00 97.32 10 A 1 ATOM 85 C CG2 . ILE A 1 10 ? -2.782 -2.303 -5.454 1.00 97.21 10 A 1 ATOM 86 C CD1 . ILE A 1 10 ? -3.494 0.657 -4.816 1.00 94.13 10 A 1 ATOM 87 N N . VAL A 1 11 ? -0.928 -3.691 -2.677 1.00 98.76 11 A 1 ATOM 88 C CA . VAL A 1 11 ? 0.106 -4.721 -2.756 1.00 98.74 11 A 1 ATOM 89 C C . VAL A 1 11 ? -0.286 -5.951 -1.941 1.00 98.78 11 A 1 ATOM 90 O O . VAL A 1 11 ? -0.068 -7.086 -2.364 1.00 98.56 11 A 1 ATOM 91 C CB . VAL A 1 11 ? 1.451 -4.169 -2.261 1.00 98.48 11 A 1 ATOM 92 C CG1 . VAL A 1 11 ? 2.500 -5.262 -2.220 1.00 96.92 11 A 1 ATOM 93 C CG2 . VAL A 1 11 ? 1.915 -3.034 -3.160 1.00 96.95 11 A 1 ATOM 94 N N . PHE A 1 12 ? -0.850 -5.730 -0.790 1.00 98.80 12 A 1 ATOM 95 C CA . PHE A 1 12 ? -1.260 -6.820 0.091 1.00 98.80 12 A 1 ATOM 96 C C . PHE A 1 12 ? -2.411 -7.615 -0.516 1.00 98.83 12 A 1 ATOM 97 O O . PHE A 1 12 ? -2.455 -8.837 -0.411 1.00 98.57 12 A 1 ATOM 98 C CB . PHE A 1 12 ? -1.675 -6.254 1.449 1.00 98.64 12 A 1 ATOM 99 C CG . PHE A 1 12 ? -1.881 -7.329 2.480 1.00 97.34 12 A 1 ATOM 100 C CD1 . PHE A 1 12 ? -0.815 -8.092 2.923 1.00 95.92 12 A 1 ATOM 101 C CD2 . PHE A 1 12 ? -3.146 -7.570 2.998 1.00 96.13 12 A 1 ATOM 102 C CE1 . PHE A 1 12 ? -1.000 -9.087 3.868 1.00 95.16 12 A 1 ATOM 103 C CE2 . PHE A 1 12 ? -3.338 -8.569 3.949 1.00 95.47 12 A 1 ATOM 104 C CZ . PHE A 1 12 ? -2.264 -9.326 4.382 1.00 95.19 12 A 1 ATOM 105 N N . VAL A 1 13 ? -3.328 -6.928 -1.147 1.00 98.72 13 A 1 ATOM 106 C CA . VAL A 1 13 ? -4.480 -7.580 -1.772 1.00 98.68 13 A 1 ATOM 107 C C . VAL A 1 13 ? -4.050 -8.399 -2.984 1.00 98.72 13 A 1 ATOM 108 O O . VAL A 1 13 ? -4.575 -9.488 -3.229 1.00 98.20 13 A 1 ATOM 109 C CB . VAL A 1 13 ? -5.536 -6.540 -2.192 1.00 98.36 13 A 1 ATOM 110 C CG1 . VAL A 1 13 ? -6.656 -7.199 -2.984 1.00 96.17 13 A 1 ATOM 111 C CG2 . VAL A 1 13 ? -6.111 -5.844 -0.969 1.00 95.87 13 A 1 ATOM 112 N N . VAL A 1 14 ? -3.120 -7.880 -3.751 1.00 98.67 14 A 1 ATOM 113 C CA . VAL A 1 14 ? -2.628 -8.565 -4.945 1.00 98.59 14 A 1 ATOM 114 C C . VAL A 1 14 ? -1.745 -9.752 -4.575 1.00 98.64 14 A 1 ATOM 115 O O . VAL A 1 14 ? -1.794 -10.805 -5.221 1.00 98.05 14 A 1 ATOM 116 C CB . VAL A 1 14 ? -1.845 -7.594 -5.847 1.00 98.14 14 A 1 ATOM 117 C CG1 . VAL A 1 14 ? -1.260 -8.328 -7.038 1.00 95.92 14 A 1 ATOM 118 C CG2 . VAL A 1 14 ? -2.749 -6.469 -6.325 1.00 95.81 14 A 1 ATOM 119 N N . ALA A 1 15 ? -0.923 -9.558 -3.566 1.00 97.76 15 A 1 ATOM 120 C CA . ALA A 1 15 ? -0.012 -10.605 -3.120 1.00 97.04 15 A 1 ATOM 121 C C . ALA A 1 15 ? -0.712 -11.604 -2.190 1.00 96.40 15 A 1 ATOM 122 O O . ALA A 1 15 ? -1.892 -11.394 -1.851 1.00 94.43 15 A 1 ATOM 123 C CB . ALA A 1 15 ? 1.196 -9.974 -2.432 1.00 95.57 15 A 1 ATOM 124 O OXT . ALA A 1 15 ? -0.096 -12.588 -1.789 1.00 88.53 15 A 1 #