# 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_spkb27277 # _entry.id spkb27277 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "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 ASN 2 1 n ILE 3 1 n PHE 4 1 n ILE 5 1 n SER 6 1 n LEU 7 1 n ALA 8 1 n ILE 9 1 n LEU 10 1 n ILE 11 1 n ALA 12 1 n THR 13 1 n THR 14 1 n HIS 15 1 n CYS 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 @ 2025-07-12 05:14:58)" _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 92.52 _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 84.28 1 1 A ASN 2 2 88.93 1 2 A ILE 3 2 92.29 1 3 A PHE 4 2 92.80 1 4 A ILE 5 2 94.92 1 5 A SER 6 2 94.94 1 6 A LEU 7 2 94.45 1 7 A ALA 8 2 97.20 1 8 A ILE 9 2 96.61 1 9 A LEU 10 2 96.01 1 10 A ILE 11 2 96.92 1 11 A ALA 12 2 97.74 1 12 A THR 13 2 95.95 1 13 A THR 14 2 94.89 1 14 A HIS 15 2 86.00 1 15 A CYS 16 2 81.53 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 ASN . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n SER . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n THR . 14 A 14 A 15 1 n HIS . 15 A 15 A 16 1 n CYS . 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 ? 4.172 5.320 14.347 1.00 90.53 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.150 5.777 12.944 1.00 91.53 1 A 1 ATOM 3 C C . MET A 1 1 ? 4.431 4.603 11.996 1.00 92.58 1 A 1 ATOM 4 O O . MET A 1 1 ? 5.536 4.455 11.484 1.00 91.22 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.224 6.852 12.747 1.00 86.74 1 A 1 ATOM 6 C CG . MET A 1 1 ? 4.877 8.128 13.501 1.00 79.62 1 A 1 ATOM 7 S SD . MET A 1 1 ? 6.298 9.215 13.655 1.00 75.75 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.504 10.674 14.318 1.00 66.23 1 A 1 ATOM 9 N N . ASN A 1 2 ? 3.424 3.786 11.759 1.00 89.39 2 A 1 ATOM 10 C CA . ASN A 1 2 ? 3.590 2.623 10.885 1.00 93.49 2 A 1 ATOM 11 C C . ASN A 1 2 ? 3.244 2.983 9.434 1.00 94.80 2 A 1 ATOM 12 O O . ASN A 1 2 ? 2.192 2.607 8.917 1.00 93.84 2 A 1 ATOM 13 C CB . ASN A 1 2 ? 2.689 1.502 11.383 1.00 90.27 2 A 1 ATOM 14 C CG . ASN A 1 2 ? 3.241 0.905 12.657 1.00 85.59 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? 2.911 1.337 13.745 1.00 83.16 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? 4.092 -0.094 12.529 1.00 80.91 2 A 1 ATOM 17 N N . ILE A 1 3 ? 4.118 3.709 8.790 1.00 95.58 3 A 1 ATOM 18 C CA . ILE A 1 3 ? 3.906 4.122 7.399 1.00 95.69 3 A 1 ATOM 19 C C . ILE A 1 3 ? 3.968 2.920 6.454 1.00 96.42 3 A 1 ATOM 20 O O . ILE A 1 3 ? 3.269 2.872 5.441 1.00 95.50 3 A 1 ATOM 21 C CB . ILE A 1 3 ? 4.970 5.158 6.995 1.00 94.19 3 A 1 ATOM 22 C CG1 . ILE A 1 3 ? 4.961 6.346 7.958 1.00 89.49 3 A 1 ATOM 23 C CG2 . ILE A 1 3 ? 4.681 5.657 5.565 1.00 87.78 3 A 1 ATOM 24 C CD1 . ILE A 1 3 ? 6.339 6.933 8.148 1.00 83.69 3 A 1 ATOM 25 N N . PHE A 1 4 ? 4.787 1.944 6.799 1.00 96.22 4 A 1 ATOM 26 C CA . PHE A 1 4 ? 4.935 0.738 5.973 1.00 96.54 4 A 1 ATOM 27 C C . PHE A 1 4 ? 3.593 0.034 5.799 1.00 97.15 4 A 1 ATOM 28 O O . PHE A 1 4 ? 3.228 -0.376 4.700 1.00 96.95 4 A 1 ATOM 29 C CB . PHE A 1 4 ? 5.939 -0.211 6.638 1.00 95.82 4 A 1 ATOM 30 C CG . PHE A 1 4 ? 7.295 -0.140 5.986 1.00 92.66 4 A 1 ATOM 31 C CD1 . PHE A 1 4 ? 8.098 0.977 6.142 1.00 89.74 4 A 1 ATOM 32 C CD2 . PHE A 1 4 ? 7.754 -1.203 5.216 1.00 89.42 4 A 1 ATOM 33 C CE1 . PHE A 1 4 ? 9.348 1.043 5.536 1.00 88.76 4 A 1 ATOM 34 C CE2 . PHE A 1 4 ? 9.006 -1.143 4.608 1.00 88.75 4 A 1 ATOM 35 C CZ . PHE A 1 4 ? 9.803 -0.020 4.768 1.00 88.78 4 A 1 ATOM 36 N N . ILE A 1 5 ? 2.854 -0.090 6.866 1.00 96.89 5 A 1 ATOM 37 C CA . ILE A 1 5 ? 1.548 -0.754 6.835 1.00 96.76 5 A 1 ATOM 38 C C . ILE A 1 5 ? 0.581 0.028 5.949 1.00 97.18 5 A 1 ATOM 39 O O . ILE A 1 5 ? -0.153 -0.552 5.147 1.00 97.09 5 A 1 ATOM 40 C CB . ILE A 1 5 ? 0.986 -0.877 8.261 1.00 96.43 5 A 1 ATOM 41 C CG1 . ILE A 1 5 ? 1.929 -1.718 9.128 1.00 94.05 5 A 1 ATOM 42 C CG2 . ILE A 1 5 ? -0.401 -1.517 8.223 1.00 93.42 5 A 1 ATOM 43 C CD1 . ILE A 1 5 ? 1.634 -1.584 10.613 1.00 87.55 5 A 1 ATOM 44 N N . SER A 1 6 ? 0.574 1.326 6.076 1.00 96.69 6 A 1 ATOM 45 C CA . SER A 1 6 ? -0.308 2.186 5.285 1.00 96.59 6 A 1 ATOM 46 C C . SER A 1 6 ? -0.002 2.044 3.792 1.00 97.25 6 A 1 ATOM 47 O O . SER A 1 6 ? -0.908 1.988 2.962 1.00 96.84 6 A 1 ATOM 48 C CB . SER A 1 6 ? -0.122 3.640 5.725 1.00 95.61 6 A 1 ATOM 49 O OG . SER A 1 6 ? -1.150 4.441 5.199 1.00 86.65 6 A 1 ATOM 50 N N . LEU A 1 7 ? 1.254 1.979 3.459 1.00 96.49 7 A 1 ATOM 51 C CA . LEU A 1 7 ? 1.685 1.834 2.067 1.00 96.71 7 A 1 ATOM 52 C C . LEU A 1 7 ? 1.189 0.517 1.480 1.00 97.47 7 A 1 ATOM 53 O O . LEU A 1 7 ? 0.657 0.473 0.375 1.00 97.58 7 A 1 ATOM 54 C CB . LEU A 1 7 ? 3.220 1.900 2.002 1.00 96.31 7 A 1 ATOM 55 C CG . LEU A 1 7 ? 3.764 3.189 1.392 1.00 91.67 7 A 1 ATOM 56 C CD1 . LEU A 1 7 ? 3.394 3.288 -0.073 1.00 89.25 7 A 1 ATOM 57 C CD2 . LEU A 1 7 ? 3.242 4.394 2.155 1.00 90.12 7 A 1 ATOM 58 N N . ALA A 1 8 ? 1.375 -0.556 2.219 1.00 97.03 8 A 1 ATOM 59 C CA . ALA A 1 8 ? 0.958 -1.883 1.764 1.00 97.20 8 A 1 ATOM 60 C C . ALA A 1 8 ? -0.555 -1.946 1.544 1.00 97.64 8 A 1 ATOM 61 O O . ALA A 1 8 ? -1.024 -2.543 0.578 1.00 97.36 8 A 1 ATOM 62 C CB . ALA A 1 8 ? 1.384 -2.917 2.796 1.00 96.76 8 A 1 ATOM 63 N N . ILE A 1 9 ? -1.311 -1.338 2.423 1.00 97.84 9 A 1 ATOM 64 C CA . ILE A 1 9 ? -2.773 -1.343 2.329 1.00 97.77 9 A 1 ATOM 65 C C . ILE A 1 9 ? -3.229 -0.583 1.083 1.00 97.89 9 A 1 ATOM 66 O O . ILE A 1 9 ? -4.082 -1.053 0.336 1.00 97.61 9 A 1 ATOM 67 C CB . ILE A 1 9 ? -3.388 -0.706 3.587 1.00 97.53 9 A 1 ATOM 68 C CG1 . ILE A 1 9 ? -3.081 -1.559 4.818 1.00 96.30 9 A 1 ATOM 69 C CG2 . ILE A 1 9 ? -4.902 -0.569 3.418 1.00 95.77 9 A 1 ATOM 70 C CD1 . ILE A 1 9 ? -3.230 -0.771 6.114 1.00 92.16 9 A 1 ATOM 71 N N . LEU A 1 10 ? -2.679 0.576 0.868 1.00 97.85 10 A 1 ATOM 72 C CA . LEU A 1 10 ? -3.043 1.396 -0.293 1.00 97.66 10 A 1 ATOM 73 C C . LEU A 1 10 ? -2.745 0.671 -1.600 1.00 97.87 10 A 1 ATOM 74 O O . LEU A 1 10 ? -3.554 0.677 -2.526 1.00 97.69 10 A 1 ATOM 75 C CB . LEU A 1 10 ? -2.256 2.708 -0.231 1.00 97.36 10 A 1 ATOM 76 C CG . LEU A 1 10 ? -2.930 3.740 0.669 1.00 94.93 10 A 1 ATOM 77 C CD1 . LEU A 1 10 ? -1.891 4.553 1.425 1.00 91.75 10 A 1 ATOM 78 C CD2 . LEU A 1 10 ? -3.794 4.667 -0.171 1.00 92.99 10 A 1 ATOM 79 N N . ILE A 1 11 ? -1.600 0.047 -1.677 1.00 98.13 11 A 1 ATOM 80 C CA . ILE A 1 11 ? -1.198 -0.679 -2.883 1.00 97.96 11 A 1 ATOM 81 C C . ILE A 1 11 ? -2.122 -1.868 -3.129 1.00 98.04 11 A 1 ATOM 82 O O . ILE A 1 11 ? -2.576 -2.092 -4.249 1.00 97.91 11 A 1 ATOM 83 C CB . ILE A 1 11 ? 0.255 -1.166 -2.745 1.00 97.67 11 A 1 ATOM 84 C CG1 . ILE A 1 11 ? 1.199 0.028 -2.582 1.00 96.28 11 A 1 ATOM 85 C CG2 . ILE A 1 11 ? 0.653 -1.969 -3.988 1.00 95.83 11 A 1 ATOM 86 C CD1 . ILE A 1 11 ? 2.515 -0.364 -1.940 1.00 93.55 11 A 1 ATOM 87 N N . ALA A 1 12 ? -2.382 -2.637 -2.094 1.00 98.01 12 A 1 ATOM 88 C CA . ALA A 1 12 ? -3.236 -3.820 -2.211 1.00 97.93 12 A 1 ATOM 89 C C . ALA A 1 12 ? -4.663 -3.431 -2.589 1.00 98.02 12 A 1 ATOM 90 O O . ALA A 1 12 ? -5.304 -4.107 -3.387 1.00 97.34 12 A 1 ATOM 91 C CB . ALA A 1 12 ? -3.231 -4.578 -0.892 1.00 97.42 12 A 1 ATOM 92 N N . THR A 1 13 ? -5.158 -2.349 -2.041 1.00 98.15 13 A 1 ATOM 93 C CA . THR A 1 13 ? -6.525 -1.886 -2.307 1.00 97.91 13 A 1 ATOM 94 C C . THR A 1 13 ? -6.704 -1.556 -3.786 1.00 97.91 13 A 1 ATOM 95 O O . THR A 1 13 ? -7.705 -1.921 -4.396 1.00 96.72 13 A 1 ATOM 96 C CB . THR A 1 13 ? -6.824 -0.636 -1.472 1.00 97.05 13 A 1 ATOM 97 O OG1 . THR A 1 13 ? -6.645 -0.932 -0.093 1.00 92.09 13 A 1 ATOM 98 C CG2 . THR A 1 13 ? -8.260 -0.181 -1.687 1.00 91.79 13 A 1 ATOM 99 N N . THR A 1 14 ? -5.765 -0.875 -4.359 1.00 97.59 14 A 1 ATOM 100 C CA . THR A 1 14 ? -5.839 -0.484 -5.772 1.00 97.15 14 A 1 ATOM 101 C C . THR A 1 14 ? -5.763 -1.703 -6.687 1.00 96.57 14 A 1 ATOM 102 O O . THR A 1 14 ? -6.422 -1.754 -7.723 1.00 94.17 14 A 1 ATOM 103 C CB . THR A 1 14 ? -4.691 0.470 -6.103 1.00 96.33 14 A 1 ATOM 104 O OG1 . THR A 1 14 ? -4.741 1.581 -5.214 1.00 91.58 14 A 1 ATOM 105 C CG2 . THR A 1 14 ? -4.817 0.979 -7.529 1.00 90.82 14 A 1 ATOM 106 N N . HIS A 1 15 ? -4.960 -2.668 -6.318 1.00 95.87 15 A 1 ATOM 107 C CA . HIS A 1 15 ? -4.782 -3.874 -7.126 1.00 94.13 15 A 1 ATOM 108 C C . HIS A 1 15 ? -6.032 -4.757 -7.092 1.00 93.33 15 A 1 ATOM 109 O O . HIS A 1 15 ? -6.609 -5.071 -8.128 1.00 88.66 15 A 1 ATOM 110 C CB . HIS A 1 15 ? -3.574 -4.662 -6.616 1.00 92.19 15 A 1 ATOM 111 C CG . HIS A 1 15 ? -2.847 -5.354 -7.736 1.00 86.63 15 A 1 ATOM 112 N ND1 . HIS A 1 15 ? -3.308 -6.483 -8.339 1.00 77.57 15 A 1 ATOM 113 C CD2 . HIS A 1 15 ? -1.674 -5.040 -8.336 1.00 75.73 15 A 1 ATOM 114 C CE1 . HIS A 1 15 ? -2.440 -6.837 -9.287 1.00 77.98 15 A 1 ATOM 115 N NE2 . HIS A 1 15 ? -1.436 -5.985 -9.311 1.00 77.93 15 A 1 ATOM 116 N N . CYS A 1 16 ? -6.436 -5.146 -5.912 1.00 91.79 16 A 1 ATOM 117 C CA . CYS A 1 16 ? -7.607 -6.015 -5.730 1.00 87.22 16 A 1 ATOM 118 C C . CYS A 1 16 ? -8.906 -5.232 -5.940 1.00 84.52 16 A 1 ATOM 119 O O . CYS A 1 16 ? -9.194 -4.845 -7.089 1.00 81.13 16 A 1 ATOM 120 C CB . CYS A 1 16 ? -7.570 -6.648 -4.336 1.00 81.02 16 A 1 ATOM 121 S SG . CYS A 1 16 ? -6.236 -7.843 -4.121 1.00 73.91 16 A 1 ATOM 122 O OXT . CYS A 1 16 ? -9.654 -4.992 -4.959 1.00 71.09 16 A 1 #