# 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_spkb21269 # _entry.id spkb21269 # 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 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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)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 TRP 2 1 n LYS 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n VAL 7 1 n ALA 8 1 n LEU 9 1 n ALA 10 1 n PHE 11 1 n ALA 12 1 n LEU 13 1 n ALA 14 # _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 04:53:45)" _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 94.09 _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 88.02 1 1 A TRP 2 2 91.25 1 2 A LYS 3 2 92.61 1 3 A LEU 4 2 96.04 1 4 A LEU 5 2 95.67 1 5 A LEU 6 2 95.65 1 6 A VAL 7 2 97.30 1 7 A ALA 8 2 97.70 1 8 A LEU 9 2 95.24 1 9 A ALA 10 2 97.85 1 10 A PHE 11 2 94.48 1 11 A ALA 12 2 97.51 1 12 A LEU 13 2 93.57 1 13 A ALA 14 2 89.98 1 14 # _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 TRP . 2 A 2 A 3 1 n LYS . 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 VAL . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n PHE . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 14 A 14 # _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 ? -2.107 -8.718 6.012 1.00 92.43 1 A 1 ATOM 2 C CA . MET A 1 1 ? -0.982 -8.123 5.262 1.00 93.10 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.224 -6.640 5.025 1.00 93.78 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.358 -6.181 5.097 1.00 92.48 1 A 1 ATOM 5 C CB . MET A 1 1 ? -0.844 -8.824 3.909 1.00 89.05 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.407 -10.277 4.079 1.00 84.55 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.624 -11.382 3.341 1.00 83.03 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.532 -12.741 4.493 1.00 75.73 1 A 1 ATOM 9 N N . TRP A 1 2 ? -0.162 -5.906 4.766 1.00 93.06 2 A 1 ATOM 10 C CA . TRP A 1 2 ? -0.267 -4.467 4.527 1.00 94.79 2 A 1 ATOM 11 C C . TRP A 1 2 ? -0.487 -4.171 3.044 1.00 95.70 2 A 1 ATOM 12 O O . TRP A 1 2 ? 0.015 -3.183 2.519 1.00 94.51 2 A 1 ATOM 13 C CB . TRP A 1 2 ? 1.000 -3.777 5.012 1.00 93.62 2 A 1 ATOM 14 C CG . TRP A 1 2 ? 1.839 -4.630 5.903 1.00 91.86 2 A 1 ATOM 15 C CD1 . TRP A 1 2 ? 2.863 -5.430 5.527 1.00 91.09 2 A 1 ATOM 16 C CD2 . TRP A 1 2 ? 1.713 -4.760 7.341 1.00 92.02 2 A 1 ATOM 17 N NE1 . TRP A 1 2 ? 3.393 -6.056 6.637 1.00 88.95 2 A 1 ATOM 18 C CE2 . TRP A 1 2 ? 2.697 -5.660 7.764 1.00 90.75 2 A 1 ATOM 19 C CE3 . TRP A 1 2 ? 0.862 -4.177 8.283 1.00 89.28 2 A 1 ATOM 20 C CZ2 . TRP A 1 2 ? 2.854 -6.002 9.111 1.00 88.70 2 A 1 ATOM 21 C CZ3 . TRP A 1 2 ? 1.019 -4.515 9.626 1.00 86.64 2 A 1 ATOM 22 C CH2 . TRP A 1 2 ? 2.005 -5.422 10.025 1.00 86.46 2 A 1 ATOM 23 N N . LYS A 1 3 ? -1.212 -5.031 2.367 1.00 96.70 3 A 1 ATOM 24 C CA . LYS A 1 3 ? -1.478 -4.835 0.935 1.00 96.98 3 A 1 ATOM 25 C C . LYS A 1 3 ? -2.231 -3.523 0.734 1.00 97.52 3 A 1 ATOM 26 O O . LYS A 1 3 ? -2.013 -2.812 -0.241 1.00 97.24 3 A 1 ATOM 27 C CB . LYS A 1 3 ? -2.313 -6.013 0.416 1.00 96.34 3 A 1 ATOM 28 C CG . LYS A 1 3 ? -1.547 -7.330 0.530 1.00 93.27 3 A 1 ATOM 29 C CD . LYS A 1 3 ? -0.888 -7.700 -0.788 1.00 90.01 3 A 1 ATOM 30 C CE . LYS A 1 3 ? -0.013 -8.925 -0.612 1.00 85.83 3 A 1 ATOM 31 N NZ . LYS A 1 3 ? 0.407 -9.469 -1.933 1.00 79.59 3 A 1 ATOM 32 N N . LEU A 1 4 ? -3.091 -3.210 1.676 1.00 97.08 4 A 1 ATOM 33 C CA . LEU A 1 4 ? -3.868 -1.969 1.608 1.00 97.54 4 A 1 ATOM 34 C C . LEU A 1 4 ? -2.934 -0.764 1.679 1.00 97.96 4 A 1 ATOM 35 O O . LEU A 1 4 ? -3.136 0.235 0.992 1.00 97.62 4 A 1 ATOM 36 C CB . LEU A 1 4 ? -4.856 -1.938 2.778 1.00 97.32 4 A 1 ATOM 37 C CG . LEU A 1 4 ? -5.843 -3.106 2.738 1.00 95.45 4 A 1 ATOM 38 C CD1 . LEU A 1 4 ? -6.528 -3.254 4.089 1.00 93.04 4 A 1 ATOM 39 C CD2 . LEU A 1 4 ? -6.892 -2.860 1.654 1.00 92.29 4 A 1 ATOM 40 N N . LEU A 1 5 ? -1.911 -0.871 2.513 1.00 97.43 5 A 1 ATOM 41 C CA . LEU A 1 5 ? -0.941 0.218 2.660 1.00 97.57 5 A 1 ATOM 42 C C . LEU A 1 5 ? -0.185 0.427 1.354 1.00 97.98 5 A 1 ATOM 43 O O . LEU A 1 5 ? 0.025 1.557 0.918 1.00 97.87 5 A 1 ATOM 44 C CB . LEU A 1 5 ? 0.037 -0.134 3.784 1.00 97.48 5 A 1 ATOM 45 C CG . LEU A 1 5 ? -0.513 0.205 5.166 1.00 94.33 5 A 1 ATOM 46 C CD1 . LEU A 1 5 ? 0.279 -0.528 6.242 1.00 91.26 5 A 1 ATOM 47 C CD2 . LEU A 1 5 ? -0.421 1.713 5.394 1.00 91.40 5 A 1 ATOM 48 N N . LEU A 1 6 ? 0.225 -0.664 0.739 1.00 97.47 6 A 1 ATOM 49 C CA . LEU A 1 6 ? 0.957 -0.585 -0.526 1.00 97.44 6 A 1 ATOM 50 C C . LEU A 1 6 ? 0.083 0.052 -1.599 1.00 97.85 6 A 1 ATOM 51 O O . LEU A 1 6 ? 0.553 0.878 -2.381 1.00 97.87 6 A 1 ATOM 52 C CB . LEU A 1 6 ? 1.365 -1.998 -0.951 1.00 97.12 6 A 1 ATOM 53 C CG . LEU A 1 6 ? 2.523 -2.543 -0.117 1.00 94.17 6 A 1 ATOM 54 C CD1 . LEU A 1 6 ? 2.573 -4.060 -0.220 1.00 91.77 6 A 1 ATOM 55 C CD2 . LEU A 1 6 ? 3.838 -1.946 -0.607 1.00 91.51 6 A 1 ATOM 56 N N . VAL A 1 7 ? -1.160 -0.335 -1.617 1.00 97.79 7 A 1 ATOM 57 C CA . VAL A 1 7 ? -2.097 0.209 -2.601 1.00 97.85 7 A 1 ATOM 58 C C . VAL A 1 7 ? -2.287 1.704 -2.368 1.00 98.13 7 A 1 ATOM 59 O O . VAL A 1 7 ? -2.270 2.496 -3.309 1.00 98.09 7 A 1 ATOM 60 C CB . VAL A 1 7 ? -3.445 -0.518 -2.506 1.00 97.44 7 A 1 ATOM 61 C CG1 . VAL A 1 7 ? -4.450 0.106 -3.456 1.00 96.03 7 A 1 ATOM 62 C CG2 . VAL A 1 7 ? -3.262 -1.992 -2.845 1.00 95.76 7 A 1 ATOM 63 N N . ALA A 1 8 ? -2.465 2.065 -1.111 1.00 97.72 8 A 1 ATOM 64 C CA . ALA A 1 8 ? -2.666 3.472 -0.765 1.00 97.72 8 A 1 ATOM 65 C C . ALA A 1 8 ? -1.429 4.292 -1.120 1.00 97.92 8 A 1 ATOM 66 O O . ALA A 1 8 ? -1.540 5.406 -1.631 1.00 97.63 8 A 1 ATOM 67 C CB . ALA A 1 8 ? -2.959 3.587 0.726 1.00 97.53 8 A 1 ATOM 68 N N . LEU A 1 9 ? -0.279 3.737 -0.839 1.00 97.69 9 A 1 ATOM 69 C CA . LEU A 1 9 ? 0.979 4.428 -1.137 1.00 97.28 9 A 1 ATOM 70 C C . LEU A 1 9 ? 1.136 4.626 -2.636 1.00 97.55 9 A 1 ATOM 71 O O . LEU A 1 9 ? 1.452 5.720 -3.100 1.00 97.28 9 A 1 ATOM 72 C CB . LEU A 1 9 ? 2.149 3.607 -0.598 1.00 96.77 9 A 1 ATOM 73 C CG . LEU A 1 9 ? 3.454 4.394 -0.623 1.00 93.52 9 A 1 ATOM 74 C CD1 . LEU A 1 9 ? 4.035 4.503 0.778 1.00 90.69 9 A 1 ATOM 75 C CD2 . LEU A 1 9 ? 4.452 3.728 -1.556 1.00 91.14 9 A 1 ATOM 76 N N . ALA A 1 10 ? 0.935 3.568 -3.385 1.00 97.91 10 A 1 ATOM 77 C CA . ALA A 1 10 ? 1.051 3.640 -4.844 1.00 97.93 10 A 1 ATOM 78 C C . ALA A 1 10 ? 0.007 4.590 -5.420 1.00 98.14 10 A 1 ATOM 79 O O . ALA A 1 10 ? 0.277 5.318 -6.373 1.00 97.76 10 A 1 ATOM 80 C CB . ALA A 1 10 ? 0.876 2.246 -5.430 1.00 97.49 10 A 1 ATOM 81 N N . PHE A 1 11 ? -1.165 4.572 -4.830 1.00 97.95 11 A 1 ATOM 82 C CA . PHE A 1 11 ? -2.255 5.435 -5.284 1.00 97.75 11 A 1 ATOM 83 C C . PHE A 1 11 ? -1.884 6.898 -5.083 1.00 97.90 11 A 1 ATOM 84 O O . PHE A 1 11 ? -2.100 7.731 -5.960 1.00 97.31 11 A 1 ATOM 85 C CB . PHE A 1 11 ? -3.513 5.102 -4.488 1.00 97.14 11 A 1 ATOM 86 C CG . PHE A 1 11 ? -4.727 5.032 -5.373 1.00 94.47 11 A 1 ATOM 87 C CD1 . PHE A 1 11 ? -4.772 4.148 -6.439 1.00 92.17 11 A 1 ATOM 88 C CD2 . PHE A 1 11 ? -5.825 5.847 -5.120 1.00 92.32 11 A 1 ATOM 89 C CE1 . PHE A 1 11 ? -5.893 4.078 -7.253 1.00 90.99 11 A 1 ATOM 90 C CE2 . PHE A 1 11 ? -6.953 5.779 -5.929 1.00 90.75 11 A 1 ATOM 91 C CZ . PHE A 1 11 ? -6.986 4.894 -6.998 1.00 90.55 11 A 1 ATOM 92 N N . ALA A 1 12 ? -1.327 7.196 -3.923 1.00 97.86 12 A 1 ATOM 93 C CA . ALA A 1 12 ? -0.923 8.569 -3.614 1.00 97.63 12 A 1 ATOM 94 C C . ALA A 1 12 ? 0.267 8.985 -4.475 1.00 97.82 12 A 1 ATOM 95 O O . ALA A 1 12 ? 0.382 10.147 -4.866 1.00 97.23 12 A 1 ATOM 96 C CB . ALA A 1 12 ? -0.561 8.672 -2.135 1.00 97.03 12 A 1 ATOM 97 N N . LEU A 1 13 ? 1.148 8.041 -4.755 1.00 96.83 13 A 1 ATOM 98 C CA . LEU A 1 13 ? 2.331 8.304 -5.578 1.00 96.52 13 A 1 ATOM 99 C C . LEU A 1 13 ? 1.915 8.723 -6.981 1.00 96.87 13 A 1 ATOM 100 O O . LEU A 1 13 ? 2.513 9.613 -7.586 1.00 95.85 13 A 1 ATOM 101 C CB . LEU A 1 13 ? 3.205 7.040 -5.640 1.00 95.29 13 A 1 ATOM 102 C CG . LEU A 1 13 ? 4.710 7.326 -5.684 1.00 92.34 13 A 1 ATOM 103 C CD1 . LEU A 1 13 ? 5.037 8.339 -6.776 1.00 88.28 13 A 1 ATOM 104 C CD2 . LEU A 1 13 ? 5.181 7.833 -4.334 1.00 86.59 13 A 1 ATOM 105 N N . ALA A 1 14 ? 0.902 8.062 -7.500 1.00 94.52 14 A 1 ATOM 106 C CA . ALA A 1 14 ? 0.424 8.344 -8.849 1.00 93.30 14 A 1 ATOM 107 C C . ALA A 1 14 ? -0.241 9.717 -8.925 1.00 93.03 14 A 1 ATOM 108 O O . ALA A 1 14 ? -0.840 10.151 -7.927 1.00 89.09 14 A 1 ATOM 109 C CB . ALA A 1 14 ? -0.539 7.252 -9.295 1.00 89.20 14 A 1 ATOM 110 O OXT . ALA A 1 14 ? -0.182 10.365 -9.979 1.00 80.76 14 A 1 #