# 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_spkb18167 # _entry.id spkb18167 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "L-PEPTIDE LINKING" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[C@@H](C(=O)O)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" "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 LEU 2 1 n SER 3 1 n VAL 4 1 n VAL 5 1 n ILE 6 1 n LEU 7 1 n PHE 8 1 n LEU 9 1 n LEU 10 1 n VAL 11 1 n ALA 12 1 n GLU 13 1 n ASN 14 1 n SER 15 1 n SER 16 # _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 @ 2025-07-06 04:48:54)" _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 92.81 _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 86.07 1 1 A LEU 2 2 92.33 1 2 A SER 3 2 95.62 1 3 A VAL 4 2 96.86 1 4 A VAL 5 2 97.17 1 5 A ILE 6 2 96.46 1 6 A LEU 7 2 95.42 1 7 A PHE 8 2 93.05 1 8 A LEU 9 2 95.04 1 9 A LEU 10 2 94.61 1 10 A VAL 11 2 96.45 1 11 A ALA 12 2 97.35 1 12 A GLU 13 2 88.50 1 13 A ASN 14 2 89.60 1 14 A SER 15 2 89.57 1 15 A SER 16 2 83.15 1 16 # _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 SER . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n ILE . 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 LEU . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n GLU . 13 A 13 A 14 1 n ASN . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n SER . 16 A 16 # _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 ? 1.022 -11.300 6.539 1.00 90.98 1 A 1 ATOM 2 C CA . MET A 1 1 ? 0.869 -9.838 6.578 1.00 93.34 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.864 -9.258 5.161 1.00 93.87 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.238 -8.106 4.950 1.00 92.35 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.001 -9.211 7.402 1.00 88.44 1 A 1 ATOM 6 C CG . MET A 1 1 ? 1.922 -9.581 8.879 1.00 81.53 1 A 1 ATOM 7 S SD . MET A 1 1 ? 3.275 -8.867 9.828 1.00 78.05 1 A 1 ATOM 8 C CE . MET A 1 1 ? 2.782 -9.325 11.491 1.00 69.98 1 A 1 ATOM 9 N N . LEU A 1 2 ? 0.443 -10.085 4.227 1.00 93.82 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 0.394 -9.662 2.829 1.00 95.93 2 A 1 ATOM 11 C C . LEU A 1 2 ? -0.655 -8.569 2.637 1.00 96.95 2 A 1 ATOM 12 O O . LEU A 1 2 ? -0.457 -7.612 1.892 1.00 96.49 2 A 1 ATOM 13 C CB . LEU A 1 2 ? 0.081 -10.872 1.940 1.00 94.72 2 A 1 ATOM 14 C CG . LEU A 1 2 ? 0.799 -10.874 0.601 1.00 88.81 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? 0.439 -9.650 -0.219 1.00 86.66 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? 2.309 -10.951 0.818 1.00 85.27 2 A 1 ATOM 17 N N . SER A 1 3 ? -1.769 -8.724 3.341 1.00 96.46 3 A 1 ATOM 18 C CA . SER A 1 3 ? -2.863 -7.756 3.258 1.00 97.52 3 A 1 ATOM 19 C C . SER A 1 3 ? -2.414 -6.364 3.692 1.00 97.92 3 A 1 ATOM 20 O O . SER A 1 3 ? -2.899 -5.355 3.175 1.00 97.21 3 A 1 ATOM 21 C CB . SER A 1 3 ? -4.036 -8.224 4.126 1.00 96.36 3 A 1 ATOM 22 O OG . SER A 1 3 ? -3.604 -8.535 5.425 1.00 88.27 3 A 1 ATOM 23 N N . VAL A 1 4 ? -1.491 -6.325 4.639 1.00 97.95 4 A 1 ATOM 24 C CA . VAL A 1 4 ? -0.966 -5.050 5.146 1.00 98.12 4 A 1 ATOM 25 C C . VAL A 1 4 ? -0.208 -4.313 4.046 1.00 98.31 4 A 1 ATOM 26 O O . VAL A 1 4 ? -0.330 -3.094 3.893 1.00 97.70 4 A 1 ATOM 27 C CB . VAL A 1 4 ? -0.040 -5.273 6.365 1.00 97.46 4 A 1 ATOM 28 C CG1 . VAL A 1 4 ? 0.438 -3.938 6.926 1.00 94.23 4 A 1 ATOM 29 C CG2 . VAL A 1 4 ? -0.761 -6.066 7.452 1.00 94.27 4 A 1 ATOM 30 N N . VAL A 1 5 ? 0.571 -5.065 3.293 1.00 97.94 5 A 1 ATOM 31 C CA . VAL A 1 5 ? 1.354 -4.491 2.196 1.00 98.03 5 A 1 ATOM 32 C C . VAL A 1 5 ? 0.421 -3.932 1.125 1.00 98.18 5 A 1 ATOM 33 O O . VAL A 1 5 ? 0.643 -2.839 0.595 1.00 97.73 5 A 1 ATOM 34 C CB . VAL A 1 5 ? 2.298 -5.542 1.580 1.00 97.58 5 A 1 ATOM 35 C CG1 . VAL A 1 5 ? 3.142 -4.916 0.477 1.00 95.35 5 A 1 ATOM 36 C CG2 . VAL A 1 5 ? 3.198 -6.144 2.655 1.00 95.38 5 A 1 ATOM 37 N N . ILE A 1 6 ? -0.615 -4.683 0.829 1.00 97.80 6 A 1 ATOM 38 C CA . ILE A 1 6 ? -1.598 -4.261 -0.167 1.00 97.88 6 A 1 ATOM 39 C C . ILE A 1 6 ? -2.321 -3.004 0.300 1.00 97.95 6 A 1 ATOM 40 O O . ILE A 1 6 ? -2.563 -2.079 -0.477 1.00 97.70 6 A 1 ATOM 41 C CB . ILE A 1 6 ? -2.619 -5.387 -0.419 1.00 97.80 6 A 1 ATOM 42 C CG1 . ILE A 1 6 ? -1.898 -6.660 -0.868 1.00 96.14 6 A 1 ATOM 43 C CG2 . ILE A 1 6 ? -3.637 -4.945 -1.470 1.00 95.47 6 A 1 ATOM 44 C CD1 . ILE A 1 6 ? -1.159 -6.490 -2.185 1.00 90.92 6 A 1 ATOM 45 N N . LEU A 1 7 ? -2.662 -2.983 1.573 1.00 97.66 7 A 1 ATOM 46 C CA . LEU A 1 7 ? -3.342 -1.832 2.162 1.00 97.64 7 A 1 ATOM 47 C C . LEU A 1 7 ? -2.461 -0.587 2.076 1.00 97.79 7 A 1 ATOM 48 O O . LEU A 1 7 ? -2.936 0.500 1.744 1.00 97.50 7 A 1 ATOM 49 C CB . LEU A 1 7 ? -3.691 -2.128 3.625 1.00 97.28 7 A 1 ATOM 50 C CG . LEU A 1 7 ? -4.493 -1.028 4.322 1.00 93.57 7 A 1 ATOM 51 C CD1 . LEU A 1 7 ? -5.907 -0.955 3.761 1.00 90.94 7 A 1 ATOM 52 C CD2 . LEU A 1 7 ? -4.540 -1.276 5.823 1.00 90.95 7 A 1 ATOM 53 N N . PHE A 1 8 ? -1.186 -0.758 2.374 1.00 97.08 8 A 1 ATOM 54 C CA . PHE A 1 8 ? -0.225 0.340 2.315 1.00 96.99 8 A 1 ATOM 55 C C . PHE A 1 8 ? -0.156 0.923 0.907 1.00 97.19 8 A 1 ATOM 56 O O . PHE A 1 8 ? -0.168 2.141 0.727 1.00 96.60 8 A 1 ATOM 57 C CB . PHE A 1 8 ? 1.154 -0.162 2.749 1.00 96.67 8 A 1 ATOM 58 C CG . PHE A 1 8 ? 2.253 0.838 2.506 1.00 93.58 8 A 1 ATOM 59 C CD1 . PHE A 1 8 ? 2.341 1.996 3.268 1.00 89.89 8 A 1 ATOM 60 C CD2 . PHE A 1 8 ? 3.200 0.615 1.514 1.00 89.78 8 A 1 ATOM 61 C CE1 . PHE A 1 8 ? 3.354 2.920 3.036 1.00 88.67 8 A 1 ATOM 62 C CE2 . PHE A 1 8 ? 4.213 1.542 1.277 1.00 88.58 8 A 1 ATOM 63 C CZ . PHE A 1 8 ? 4.290 2.694 2.040 1.00 88.54 8 A 1 ATOM 64 N N . LEU A 1 9 ? -0.093 0.038 -0.069 1.00 97.45 9 A 1 ATOM 65 C CA . LEU A 1 9 ? -0.039 0.465 -1.465 1.00 97.34 9 A 1 ATOM 66 C C . LEU A 1 9 ? -1.322 1.186 -1.863 1.00 97.35 9 A 1 ATOM 67 O O . LEU A 1 9 ? -1.287 2.191 -2.577 1.00 96.75 9 A 1 ATOM 68 C CB . LEU A 1 9 ? 0.186 -0.749 -2.374 1.00 97.06 9 A 1 ATOM 69 C CG . LEU A 1 9 ? 1.634 -0.935 -2.818 1.00 92.84 9 A 1 ATOM 70 C CD1 . LEU A 1 9 ? 1.837 -2.303 -3.443 1.00 90.58 9 A 1 ATOM 71 C CD2 . LEU A 1 9 ? 2.018 0.156 -3.816 1.00 90.96 9 A 1 ATOM 72 N N . LEU A 1 10 ? -2.446 0.672 -1.388 1.00 97.45 10 A 1 ATOM 73 C CA . LEU A 1 10 ? -3.744 1.262 -1.694 1.00 97.24 10 A 1 ATOM 74 C C . LEU A 1 10 ? -3.852 2.669 -1.117 1.00 97.25 10 A 1 ATOM 75 O O . LEU A 1 10 ? -4.345 3.589 -1.775 1.00 96.58 10 A 1 ATOM 76 C CB . LEU A 1 10 ? -4.852 0.364 -1.141 1.00 96.96 10 A 1 ATOM 77 C CG . LEU A 1 10 ? -6.098 0.311 -2.014 1.00 92.26 10 A 1 ATOM 78 C CD1 . LEU A 1 10 ? -6.953 -0.891 -1.628 1.00 89.70 10 A 1 ATOM 79 C CD2 . LEU A 1 10 ? -6.920 1.580 -1.881 1.00 89.42 10 A 1 ATOM 80 N N . VAL A 1 11 ? -3.397 2.826 0.117 1.00 97.70 11 A 1 ATOM 81 C CA . VAL A 1 11 ? -3.423 4.131 0.777 1.00 97.43 11 A 1 ATOM 82 C C . VAL A 1 11 ? -2.519 5.118 0.051 1.00 97.30 11 A 1 ATOM 83 O O . VAL A 1 11 ? -2.865 6.287 -0.116 1.00 96.40 11 A 1 ATOM 84 C CB . VAL A 1 11 ? -2.988 4.010 2.246 1.00 96.83 11 A 1 ATOM 85 C CG1 . VAL A 1 11 ? -2.899 5.385 2.895 1.00 94.32 11 A 1 ATOM 86 C CG2 . VAL A 1 11 ? -3.954 3.129 3.012 1.00 95.18 11 A 1 ATOM 87 N N . ALA A 1 12 ? -1.356 4.632 -0.368 1.00 97.77 12 A 1 ATOM 88 C CA . ALA A 1 12 ? -0.404 5.473 -1.087 1.00 97.63 12 A 1 ATOM 89 C C . ALA A 1 12 ? -1.008 5.968 -2.396 1.00 97.57 12 A 1 ATOM 90 O O . ALA A 1 12 ? -0.854 7.132 -2.759 1.00 96.81 12 A 1 ATOM 91 C CB . ALA A 1 12 ? 0.880 4.700 -1.351 1.00 96.99 12 A 1 ATOM 92 N N . GLU A 1 13 ? -1.713 5.078 -3.088 1.00 97.28 13 A 1 ATOM 93 C CA . GLU A 1 13 ? -2.361 5.426 -4.351 1.00 96.83 13 A 1 ATOM 94 C C . GLU A 1 13 ? -3.514 6.393 -4.117 1.00 96.18 13 A 1 ATOM 95 O O . GLU A 1 13 ? -3.720 7.338 -4.883 1.00 93.67 13 A 1 ATOM 96 C CB . GLU A 1 13 ? -2.882 4.162 -5.034 1.00 95.53 13 A 1 ATOM 97 C CG . GLU A 1 13 ? -2.640 4.145 -6.534 1.00 85.27 13 A 1 ATOM 98 C CD . GLU A 1 13 ? -3.244 5.351 -7.218 1.00 80.77 13 A 1 ATOM 99 O OE1 . GLU A 1 13 ? -4.456 5.574 -7.057 1.00 75.87 13 A 1 ATOM 100 O OE2 . GLU A 1 13 ? -2.501 6.070 -7.914 1.00 75.09 13 A 1 ATOM 101 N N . ASN A 1 14 ? -4.248 6.162 -3.044 1.00 95.77 14 A 1 ATOM 102 C CA . ASN A 1 14 ? -5.379 7.018 -2.691 1.00 95.86 14 A 1 ATOM 103 C C . ASN A 1 14 ? -4.913 8.419 -2.318 1.00 95.05 14 A 1 ATOM 104 O O . ASN A 1 14 ? -5.565 9.411 -2.652 1.00 92.84 14 A 1 ATOM 105 C CB . ASN A 1 14 ? -6.152 6.404 -1.523 1.00 94.06 14 A 1 ATOM 106 C CG . ASN A 1 14 ? -7.434 7.151 -1.255 1.00 86.54 14 A 1 ATOM 107 O OD1 . ASN A 1 14 ? -7.454 8.134 -0.533 1.00 78.73 14 A 1 ATOM 108 N ND2 . ASN A 1 14 ? -8.522 6.689 -1.847 1.00 77.95 14 A 1 ATOM 109 N N . SER A 1 15 ? -3.793 8.487 -1.622 1.00 93.86 15 A 1 ATOM 110 C CA . SER A 1 15 ? -3.222 9.768 -1.205 1.00 92.95 15 A 1 ATOM 111 C C . SER A 1 15 ? -2.679 10.543 -2.399 1.00 91.14 15 A 1 ATOM 112 O O . SER A 1 15 ? -2.720 11.774 -2.429 1.00 87.66 15 A 1 ATOM 113 C CB . SER A 1 15 ? -2.102 9.550 -0.188 1.00 90.52 15 A 1 ATOM 114 O OG . SER A 1 15 ? -1.631 10.783 0.308 1.00 81.29 15 A 1 ATOM 115 N N . SER A 1 16 ? -2.159 9.803 -3.367 1.00 90.87 16 A 1 ATOM 116 C CA . SER A 1 16 ? -1.582 10.413 -4.558 1.00 89.27 16 A 1 ATOM 117 C C . SER A 1 16 ? -2.663 10.816 -5.571 1.00 84.29 16 A 1 ATOM 118 O O . SER A 1 16 ? -3.790 10.300 -5.494 1.00 79.22 16 A 1 ATOM 119 C CB . SER A 1 16 ? -0.577 9.475 -5.221 1.00 84.44 16 A 1 ATOM 120 O OG . SER A 1 16 ? 0.100 10.138 -6.275 1.00 76.89 16 A 1 ATOM 121 O OXT . SER A 1 16 ? -2.392 11.631 -6.449 1.00 77.06 16 A 1 #