# 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_spkb30789 # _entry.id spkb30789 # 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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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" # _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 LEU 2 1 n PRO 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n PRO 7 1 n LEU 8 1 n LEU 9 1 n TRP 10 1 n ALA 11 1 n GLY 12 1 n ALA 13 1 n LEU 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 @ 2025-07-11 11:21:38)" _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 91.52 _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 81.81 1 1 A LEU 2 2 87.74 1 2 A PRO 3 2 94.47 1 3 A LEU 4 2 91.28 1 4 A LEU 5 2 92.87 1 5 A LEU 6 2 93.99 1 6 A PRO 7 2 95.56 1 7 A LEU 8 2 94.62 1 8 A LEU 9 2 94.30 1 9 A TRP 10 2 89.38 1 10 A ALA 11 2 95.28 1 11 A GLY 12 2 95.24 1 12 A ALA 13 2 94.95 1 13 A LEU 14 2 91.03 1 14 A ALA 15 2 85.90 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 LEU . 2 A 2 A 3 1 n PRO . 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 PRO . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n TRP . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n LEU . 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 ? -11.634 -2.699 -3.825 1.00 85.52 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.488 -3.495 -3.327 1.00 87.47 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.000 -2.948 -1.989 1.00 89.09 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.100 -2.113 -1.932 1.00 88.04 1 A 1 ATOM 5 C CB . MET A 1 1 ? -9.354 -3.468 -4.344 1.00 82.40 1 A 1 ATOM 6 C CG . MET A 1 1 ? -9.586 -4.511 -5.426 1.00 77.99 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.801 -4.007 -6.604 1.00 76.10 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.928 -5.387 -6.486 1.00 67.85 1 A 1 ATOM 9 N N . LEU A 1 2 ? -10.620 -3.440 -0.925 1.00 89.19 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -10.245 -3.031 0.427 1.00 91.42 2 A 1 ATOM 11 C C . LEU A 1 2 ? -8.831 -3.489 0.777 1.00 93.91 2 A 1 ATOM 12 O O . LEU A 1 2 ? -8.019 -2.688 1.250 1.00 92.37 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -11.240 -3.608 1.435 1.00 89.08 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -11.158 -2.950 2.801 1.00 85.22 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -12.057 -1.716 2.849 1.00 82.07 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -11.564 -3.945 3.874 1.00 78.63 2 A 1 ATOM 17 N N . PRO A 1 3 ? -8.544 -4.792 0.546 1.00 95.46 3 A 1 ATOM 18 C CA . PRO A 1 3 ? -7.214 -5.333 0.857 1.00 95.73 3 A 1 ATOM 19 C C . PRO A 1 3 ? -6.124 -4.717 -0.004 1.00 96.64 3 A 1 ATOM 20 O O . PRO A 1 3 ? -4.940 -4.905 0.255 1.00 95.32 3 A 1 ATOM 21 C CB . PRO A 1 3 ? -7.367 -6.836 0.573 1.00 93.45 3 A 1 ATOM 22 C CG . PRO A 1 3 ? -8.488 -6.925 -0.395 1.00 91.08 3 A 1 ATOM 23 C CD . PRO A 1 3 ? -9.425 -5.797 -0.043 1.00 93.63 3 A 1 ATOM 24 N N . LEU A 1 4 ? -6.513 -3.989 -1.013 1.00 92.74 4 A 1 ATOM 25 C CA . LEU A 1 4 ? -5.560 -3.331 -1.900 1.00 93.52 4 A 1 ATOM 26 C C . LEU A 1 4 ? -5.324 -1.896 -1.449 1.00 95.00 4 A 1 ATOM 27 O O . LEU A 1 4 ? -4.290 -1.301 -1.750 1.00 93.83 4 A 1 ATOM 28 C CB . LEU A 1 4 ? -6.086 -3.344 -3.333 1.00 92.55 4 A 1 ATOM 29 C CG . LEU A 1 4 ? -5.141 -4.020 -4.314 1.00 89.53 4 A 1 ATOM 30 C CD1 . LEU A 1 4 ? -5.467 -5.501 -4.438 1.00 87.28 4 A 1 ATOM 31 C CD2 . LEU A 1 4 ? -5.220 -3.339 -5.668 1.00 85.80 4 A 1 ATOM 32 N N . LEU A 1 5 ? -6.303 -1.362 -0.722 1.00 94.39 5 A 1 ATOM 33 C CA . LEU A 1 5 ? -6.204 0.005 -0.223 1.00 94.56 5 A 1 ATOM 34 C C . LEU A 1 5 ? -5.145 0.108 0.865 1.00 95.36 5 A 1 ATOM 35 O O . LEU A 1 5 ? -4.324 1.021 0.865 1.00 94.66 5 A 1 ATOM 36 C CB . LEU A 1 5 ? -7.563 0.443 0.333 1.00 94.04 5 A 1 ATOM 37 C CG . LEU A 1 5 ? -8.085 1.733 -0.286 1.00 91.60 5 A 1 ATOM 38 C CD1 . LEU A 1 5 ? -7.077 2.863 -0.118 1.00 89.77 5 A 1 ATOM 39 C CD2 . LEU A 1 5 ? -8.407 1.528 -1.752 1.00 88.56 5 A 1 ATOM 40 N N . LEU A 1 6 ? -5.212 -0.845 1.795 1.00 95.72 6 A 1 ATOM 41 C CA . LEU A 1 6 ? -4.252 -0.867 2.899 1.00 95.58 6 A 1 ATOM 42 C C . LEU A 1 6 ? -2.810 -0.920 2.389 1.00 95.89 6 A 1 ATOM 43 O O . LEU A 1 6 ? -1.997 -0.055 2.731 1.00 95.69 6 A 1 ATOM 44 C CB . LEU A 1 6 ? -4.532 -2.067 3.807 1.00 95.05 6 A 1 ATOM 45 C CG . LEU A 1 6 ? -3.751 -2.038 5.109 1.00 92.67 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? -4.565 -1.359 6.202 1.00 91.02 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? -3.399 -3.459 5.522 1.00 90.29 6 A 1 ATOM 48 N N . PRO A 1 7 ? -2.491 -1.948 1.587 1.00 96.17 7 A 1 ATOM 49 C CA . PRO A 1 7 ? -1.126 -2.079 1.056 1.00 96.01 7 A 1 ATOM 50 C C . PRO A 1 7 ? -0.766 -0.937 0.123 1.00 96.55 7 A 1 ATOM 51 O O . PRO A 1 7 ? 0.408 -0.611 -0.041 1.00 95.60 7 A 1 ATOM 52 C CB . PRO A 1 7 ? -1.163 -3.415 0.311 1.00 95.04 7 A 1 ATOM 53 C CG . PRO A 1 7 ? -2.596 -3.656 0.024 1.00 94.35 7 A 1 ATOM 54 C CD . PRO A 1 7 ? -3.352 -3.045 1.166 1.00 95.22 7 A 1 ATOM 55 N N . LEU A 1 8 ? -1.772 -0.324 -0.467 1.00 95.83 8 A 1 ATOM 56 C CA . LEU A 1 8 ? -1.545 0.798 -1.369 1.00 95.71 8 A 1 ATOM 57 C C . LEU A 1 8 ? -1.029 1.990 -0.580 1.00 95.82 8 A 1 ATOM 58 O O . LEU A 1 8 ? -0.091 2.671 -0.995 1.00 94.77 8 A 1 ATOM 59 C CB . LEU A 1 8 ? -2.846 1.159 -2.079 1.00 95.52 8 A 1 ATOM 60 C CG . LEU A 1 8 ? -2.704 1.260 -3.599 1.00 94.22 8 A 1 ATOM 61 C CD1 . LEU A 1 8 ? -4.048 1.585 -4.229 1.00 92.60 8 A 1 ATOM 62 C CD2 . LEU A 1 8 ? -1.684 2.327 -3.974 1.00 92.46 8 A 1 ATOM 63 N N . LEU A 1 9 ? -1.657 2.222 0.569 1.00 96.02 9 A 1 ATOM 64 C CA . LEU A 1 9 ? -1.245 3.316 1.441 1.00 95.24 9 A 1 ATOM 65 C C . LEU A 1 9 ? 0.157 3.050 1.965 1.00 95.22 9 A 1 ATOM 66 O O . LEU A 1 9 ? 0.990 3.954 2.046 1.00 94.46 9 A 1 ATOM 67 C CB . LEU A 1 9 ? -2.230 3.444 2.605 1.00 95.14 9 A 1 ATOM 68 C CG . LEU A 1 9 ? -2.338 4.853 3.172 1.00 94.14 9 A 1 ATOM 69 C CD1 . LEU A 1 9 ? -1.024 5.306 3.776 1.00 92.44 9 A 1 ATOM 70 C CD2 . LEU A 1 9 ? -2.795 5.820 2.093 1.00 91.74 9 A 1 ATOM 71 N N . TRP A 1 10 ? 0.386 1.791 2.326 1.00 94.08 10 A 1 ATOM 72 C CA . TRP A 1 10 ? 1.694 1.395 2.842 1.00 93.63 10 A 1 ATOM 73 C C . TRP A 1 10 ? 2.760 1.613 1.771 1.00 94.57 10 A 1 ATOM 74 O O . TRP A 1 10 ? 3.818 2.172 2.044 1.00 94.24 10 A 1 ATOM 75 C CB . TRP A 1 10 ? 1.662 -0.077 3.242 1.00 92.67 10 A 1 ATOM 76 C CG . TRP A 1 10 ? 2.760 -0.430 4.181 1.00 90.96 10 A 1 ATOM 77 C CD1 . TRP A 1 10 ? 3.031 0.166 5.371 1.00 87.61 10 A 1 ATOM 78 C CD2 . TRP A 1 10 ? 3.753 -1.464 4.013 1.00 89.64 10 A 1 ATOM 79 N NE1 . TRP A 1 10 ? 4.129 -0.423 5.954 1.00 86.23 10 A 1 ATOM 80 C CE2 . TRP A 1 10 ? 4.588 -1.434 5.147 1.00 87.94 10 A 1 ATOM 81 C CE3 . TRP A 1 10 ? 4.009 -2.410 3.017 1.00 86.17 10 A 1 ATOM 82 C CZ2 . TRP A 1 10 ? 5.661 -2.312 5.299 1.00 86.06 10 A 1 ATOM 83 C CZ3 . TRP A 1 10 ? 5.070 -3.288 3.167 1.00 83.57 10 A 1 ATOM 84 C CH2 . TRP A 1 10 ? 5.891 -3.230 4.300 1.00 83.96 10 A 1 ATOM 85 N N . ALA A 1 11 ? 2.460 1.176 0.568 1.00 95.44 11 A 1 ATOM 86 C CA . ALA A 1 11 ? 3.392 1.339 -0.542 1.00 95.44 11 A 1 ATOM 87 C C . ALA A 1 11 ? 3.580 2.817 -0.855 1.00 96.23 11 A 1 ATOM 88 O O . ALA A 1 11 ? 4.677 3.257 -1.189 1.00 94.90 11 A 1 ATOM 89 C CB . ALA A 1 11 ? 2.866 0.606 -1.766 1.00 94.37 11 A 1 ATOM 90 N N . GLY A 1 12 ? 2.505 3.571 -0.732 1.00 95.36 12 A 1 ATOM 91 C CA . GLY A 1 12 ? 2.568 5.004 -0.974 1.00 94.91 12 A 1 ATOM 92 C C . GLY A 1 12 ? 3.435 5.697 0.050 1.00 95.76 12 A 1 ATOM 93 O O . GLY A 1 12 ? 4.175 6.624 -0.275 1.00 94.94 12 A 1 ATOM 94 N N . ALA A 1 13 ? 3.333 5.239 1.295 1.00 95.42 13 A 1 ATOM 95 C CA . ALA A 1 13 ? 4.130 5.805 2.379 1.00 95.20 13 A 1 ATOM 96 C C . ALA A 1 13 ? 5.608 5.534 2.140 1.00 95.95 13 A 1 ATOM 97 O O . ALA A 1 13 ? 6.449 6.402 2.363 1.00 94.21 13 A 1 ATOM 98 C CB . ALA A 1 13 ? 3.699 5.205 3.713 1.00 93.98 13 A 1 ATOM 99 N N . LEU A 1 14 ? 5.896 4.316 1.693 1.00 93.87 14 A 1 ATOM 100 C CA . LEU A 1 14 ? 7.279 3.936 1.398 1.00 93.63 14 A 1 ATOM 101 C C . LEU A 1 14 ? 7.791 4.739 0.214 1.00 93.85 14 A 1 ATOM 102 O O . LEU A 1 14 ? 8.964 5.119 0.170 1.00 91.90 14 A 1 ATOM 103 C CB . LEU A 1 14 ? 7.347 2.438 1.089 1.00 91.96 14 A 1 ATOM 104 C CG . LEU A 1 14 ? 7.556 1.572 2.330 1.00 90.07 14 A 1 ATOM 105 C CD1 . LEU A 1 14 ? 7.143 0.142 2.054 1.00 87.65 14 A 1 ATOM 106 C CD2 . LEU A 1 14 ? 9.023 1.634 2.743 1.00 85.35 14 A 1 ATOM 107 N N . ALA A 1 15 ? 6.886 4.997 -0.720 1.00 91.93 15 A 1 ATOM 108 C CA . ALA A 1 15 ? 7.212 5.768 -1.925 1.00 89.32 15 A 1 ATOM 109 C C . ALA A 1 15 ? 8.241 5.032 -2.770 1.00 87.57 15 A 1 ATOM 110 O O . ALA A 1 15 ? 8.313 5.312 -3.976 1.00 82.81 15 A 1 ATOM 111 C CB . ALA A 1 15 ? 7.743 7.144 -1.527 1.00 85.23 15 A 1 ATOM 112 O OXT . ALA A 1 15 ? 8.925 4.160 -2.240 1.00 78.52 15 A 1 #