# 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_spkb33375 # _entry.id spkb33375 # 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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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 ALA 2 1 n LEU 3 1 n GLY 4 1 n PRO 5 1 n ASN 6 1 n CYS 7 1 n GLY 8 1 n ILE 9 1 n LEU 10 1 n LEU 11 1 n PHE 12 1 n LEU 13 1 n ALA 14 1 n VAL 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 @ 2025-07-13 06:58:40)" _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 86.99 _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 69.06 1 1 A ALA 2 2 78.10 1 2 A LEU 3 2 77.04 1 3 A GLY 4 2 88.57 1 4 A PRO 5 2 88.76 1 5 A ASN 6 2 87.24 1 6 A CYS 7 2 88.55 1 7 A GLY 8 2 92.22 1 8 A ILE 9 2 91.31 1 9 A LEU 10 2 89.86 1 10 A LEU 11 2 89.00 1 11 A PHE 12 2 89.67 1 12 A LEU 13 2 90.81 1 13 A ALA 14 2 94.89 1 14 A VAL 15 2 92.72 1 15 A SER 16 2 87.49 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 ALA . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n GLY . 4 A 4 A 5 1 n PRO . 5 A 5 A 6 1 n ASN . 6 A 6 A 7 1 n CYS . 7 A 7 A 8 1 n GLY . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n VAL . 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 ? -4.615 9.761 12.388 1.00 74.57 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.461 9.129 11.721 1.00 75.02 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.043 7.855 12.466 1.00 75.60 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.351 7.916 13.472 1.00 70.91 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.296 10.113 11.650 1.00 69.60 1 A 1 ATOM 6 C CG . MET A 1 1 ? -1.906 10.710 12.995 1.00 66.33 1 A 1 ATOM 7 S SD . MET A 1 1 ? -0.617 11.968 12.851 1.00 63.61 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.605 13.368 12.333 1.00 56.84 1 A 1 ATOM 9 N N . ALA A 1 2 ? -3.478 6.716 11.969 1.00 75.33 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -3.147 5.443 12.612 1.00 79.72 2 A 1 ATOM 11 C C . ALA A 1 2 ? -2.183 4.609 11.762 1.00 82.29 2 A 1 ATOM 12 O O . ALA A 1 2 ? -1.091 4.266 12.198 1.00 78.38 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -4.429 4.662 12.882 1.00 74.77 2 A 1 ATOM 14 N N . LEU A 1 3 ? -2.592 4.280 10.531 1.00 81.84 3 A 1 ATOM 15 C CA . LEU A 1 3 ? -1.779 3.453 9.636 1.00 81.69 3 A 1 ATOM 16 C C . LEU A 1 3 ? -0.841 4.291 8.775 1.00 84.28 3 A 1 ATOM 17 O O . LEU A 1 3 ? 0.240 3.838 8.408 1.00 79.06 3 A 1 ATOM 18 C CB . LEU A 1 3 ? -2.702 2.613 8.752 1.00 77.23 3 A 1 ATOM 19 C CG . LEU A 1 3 ? -3.568 1.627 9.535 1.00 73.43 3 A 1 ATOM 20 C CD1 . LEU A 1 3 ? -4.735 1.151 8.669 1.00 71.49 3 A 1 ATOM 21 C CD2 . LEU A 1 3 ? -2.733 0.436 9.990 1.00 67.32 3 A 1 ATOM 22 N N . GLY A 1 4 ? -1.252 5.516 8.443 1.00 87.18 4 A 1 ATOM 23 C CA . GLY A 1 4 ? -0.415 6.414 7.653 1.00 88.25 4 A 1 ATOM 24 C C . GLY A 1 4 ? -0.588 6.218 6.151 1.00 90.17 4 A 1 ATOM 25 O O . GLY A 1 4 ? -1.291 5.309 5.718 1.00 88.68 4 A 1 ATOM 26 N N . PRO A 1 5 ? 0.080 7.072 5.324 1.00 89.03 5 A 1 ATOM 27 C CA . PRO A 1 5 ? -0.017 7.001 3.861 1.00 90.75 5 A 1 ATOM 28 C C . PRO A 1 5 ? 0.661 5.759 3.288 1.00 92.84 5 A 1 ATOM 29 O O . PRO A 1 5 ? 0.288 5.280 2.216 1.00 89.32 5 A 1 ATOM 30 C CB . PRO A 1 5 ? 0.694 8.276 3.394 1.00 87.32 5 A 1 ATOM 31 C CG . PRO A 1 5 ? 1.643 8.610 4.502 1.00 84.36 5 A 1 ATOM 32 C CD . PRO A 1 5 ? 0.961 8.147 5.778 1.00 87.71 5 A 1 ATOM 33 N N . ASN A 1 6 ? 1.650 5.243 4.003 1.00 88.59 6 A 1 ATOM 34 C CA . ASN A 1 6 ? 2.389 4.057 3.563 1.00 90.83 6 A 1 ATOM 35 C C . ASN A 1 6 ? 1.504 2.818 3.549 1.00 92.55 6 A 1 ATOM 36 O O . ASN A 1 6 ? 1.788 1.855 2.836 1.00 91.38 6 A 1 ATOM 37 C CB . ASN A 1 6 ? 3.589 3.828 4.483 1.00 88.27 6 A 1 ATOM 38 C CG . ASN A 1 6 ? 4.609 4.937 4.337 1.00 84.84 6 A 1 ATOM 39 O OD1 . ASN A 1 6 ? 4.553 5.931 5.031 1.00 82.09 6 A 1 ATOM 40 N ND2 . ASN A 1 6 ? 5.555 4.761 3.432 1.00 79.39 6 A 1 ATOM 41 N N . CYS A 1 7 ? 0.419 2.840 4.313 1.00 90.35 7 A 1 ATOM 42 C CA . CYS A 1 7 ? -0.515 1.716 4.383 1.00 90.58 7 A 1 ATOM 43 C C . CYS A 1 7 ? -1.109 1.408 3.006 1.00 91.74 7 A 1 ATOM 44 O O . CYS A 1 7 ? -1.339 0.251 2.666 1.00 88.85 7 A 1 ATOM 45 C CB . CYS A 1 7 ? -1.635 2.033 5.380 1.00 87.33 7 A 1 ATOM 46 S SG . CYS A 1 7 ? -2.678 0.595 5.703 1.00 82.46 7 A 1 ATOM 47 N N . GLY A 1 8 ? -1.341 2.457 2.213 1.00 90.84 8 A 1 ATOM 48 C CA . GLY A 1 8 ? -1.892 2.288 0.870 1.00 91.80 8 A 1 ATOM 49 C C . GLY A 1 8 ? -0.962 1.490 -0.028 1.00 93.57 8 A 1 ATOM 50 O O . GLY A 1 8 ? -1.399 0.632 -0.797 1.00 92.66 8 A 1 ATOM 51 N N . ILE A 1 9 ? 0.333 1.771 0.071 1.00 92.48 9 A 1 ATOM 52 C CA . ILE A 1 9 ? 1.345 1.065 -0.719 1.00 92.90 9 A 1 ATOM 53 C C . ILE A 1 9 ? 1.452 -0.391 -0.271 1.00 93.63 9 A 1 ATOM 54 O O . ILE A 1 9 ? 1.580 -1.301 -1.096 1.00 92.42 9 A 1 ATOM 55 C CB . ILE A 1 9 ? 2.712 1.763 -0.587 1.00 92.66 9 A 1 ATOM 56 C CG1 . ILE A 1 9 ? 2.609 3.244 -0.974 1.00 90.53 9 A 1 ATOM 57 C CG2 . ILE A 1 9 ? 3.749 1.058 -1.469 1.00 89.84 9 A 1 ATOM 58 C CD1 . ILE A 1 9 ? 3.783 4.068 -0.481 1.00 86.00 9 A 1 ATOM 59 N N . LEU A 1 10 ? 1.382 -0.605 1.036 1.00 92.39 10 A 1 ATOM 60 C CA . LEU A 1 10 ? 1.465 -1.954 1.598 1.00 92.16 10 A 1 ATOM 61 C C . LEU A 1 10 ? 0.284 -2.802 1.132 1.00 93.07 10 A 1 ATOM 62 O O . LEU A 1 10 ? 0.430 -3.989 0.849 1.00 92.27 10 A 1 ATOM 63 C CB . LEU A 1 10 ? 1.496 -1.886 3.135 1.00 91.29 10 A 1 ATOM 64 C CG . LEU A 1 10 ? 2.893 -1.831 3.763 1.00 87.88 10 A 1 ATOM 65 C CD1 . LEU A 1 10 ? 3.704 -3.054 3.388 1.00 85.48 10 A 1 ATOM 66 C CD2 . LEU A 1 10 ? 3.630 -0.563 3.387 1.00 84.37 10 A 1 ATOM 67 N N . LEU A 1 11 ? -0.892 -2.168 1.047 1.00 91.68 11 A 1 ATOM 68 C CA . LEU A 1 11 ? -2.105 -2.860 0.610 1.00 91.49 11 A 1 ATOM 69 C C . LEU A 1 11 ? -1.980 -3.293 -0.850 1.00 92.78 11 A 1 ATOM 70 O O . LEU A 1 11 ? -2.357 -4.408 -1.216 1.00 92.08 11 A 1 ATOM 71 C CB . LEU A 1 11 ? -3.317 -1.937 0.782 1.00 90.19 11 A 1 ATOM 72 C CG . LEU A 1 11 ? -4.629 -2.692 0.985 1.00 85.72 11 A 1 ATOM 73 C CD1 . LEU A 1 11 ? -5.188 -2.404 2.378 1.00 84.26 11 A 1 ATOM 74 C CD2 . LEU A 1 11 ? -5.645 -2.298 -0.071 1.00 83.84 11 A 1 ATOM 75 N N . PHE A 1 12 ? -1.446 -2.404 -1.699 1.00 90.61 12 A 1 ATOM 76 C CA . PHE A 1 12 ? -1.256 -2.700 -3.122 1.00 90.95 12 A 1 ATOM 77 C C . PHE A 1 12 ? -0.257 -3.843 -3.309 1.00 92.73 12 A 1 ATOM 78 O O . PHE A 1 12 ? -0.422 -4.692 -4.187 1.00 92.22 12 A 1 ATOM 79 C CB . PHE A 1 12 ? -0.754 -1.443 -3.837 1.00 90.78 12 A 1 ATOM 80 C CG . PHE A 1 12 ? -0.991 -1.493 -5.327 1.00 89.83 12 A 1 ATOM 81 C CD1 . PHE A 1 12 ? -0.052 -2.062 -6.174 1.00 87.47 12 A 1 ATOM 82 C CD2 . PHE A 1 12 ? -2.158 -0.965 -5.866 1.00 88.12 12 A 1 ATOM 83 C CE1 . PHE A 1 12 ? -0.272 -2.116 -7.546 1.00 87.56 12 A 1 ATOM 84 C CE2 . PHE A 1 12 ? -2.383 -1.016 -7.238 1.00 87.73 12 A 1 ATOM 85 C CZ . PHE A 1 12 ? -1.440 -1.592 -8.077 1.00 88.42 12 A 1 ATOM 86 N N . LEU A 1 13 ? 0.776 -3.854 -2.473 1.00 92.22 13 A 1 ATOM 87 C CA . LEU A 1 13 ? 1.808 -4.891 -2.534 1.00 92.65 13 A 1 ATOM 88 C C . LEU A 1 13 ? 1.245 -6.246 -2.111 1.00 94.15 13 A 1 ATOM 89 O O . LEU A 1 13 ? 1.604 -7.282 -2.674 1.00 93.34 13 A 1 ATOM 90 C CB . LEU A 1 13 ? 2.983 -4.494 -1.630 1.00 91.86 13 A 1 ATOM 91 C CG . LEU A 1 13 ? 4.337 -4.992 -2.135 1.00 89.24 13 A 1 ATOM 92 C CD1 . LEU A 1 13 ? 5.373 -3.873 -2.071 1.00 86.60 13 A 1 ATOM 93 C CD2 . LEU A 1 13 ? 4.810 -6.183 -1.324 1.00 86.40 13 A 1 ATOM 94 N N . ALA A 1 14 ? 0.352 -6.232 -1.134 1.00 94.84 14 A 1 ATOM 95 C CA . ALA A 1 14 ? -0.263 -7.462 -0.633 1.00 95.21 14 A 1 ATOM 96 C C . ALA A 1 14 ? -1.199 -8.078 -1.670 1.00 95.85 14 A 1 ATOM 97 O O . ALA A 1 14 ? -1.301 -9.299 -1.777 1.00 94.64 14 A 1 ATOM 98 C CB . ALA A 1 14 ? -1.024 -7.163 0.659 1.00 93.90 14 A 1 ATOM 99 N N . VAL A 1 15 ? -1.891 -7.224 -2.431 1.00 95.74 15 A 1 ATOM 100 C CA . VAL A 1 15 ? -2.821 -7.686 -3.467 1.00 95.17 15 A 1 ATOM 101 C C . VAL A 1 15 ? -2.061 -8.207 -4.689 1.00 95.28 15 A 1 ATOM 102 O O . VAL A 1 15 ? -2.559 -9.073 -5.418 1.00 93.60 15 A 1 ATOM 103 C CB . VAL A 1 15 ? -3.778 -6.548 -3.879 1.00 93.29 15 A 1 ATOM 104 C CG1 . VAL A 1 15 ? -4.715 -6.988 -5.000 1.00 87.89 15 A 1 ATOM 105 C CG2 . VAL A 1 15 ? -4.605 -6.086 -2.685 1.00 88.09 15 A 1 ATOM 106 N N . SER A 1 16 ? -0.867 -7.679 -4.906 1.00 94.23 16 A 1 ATOM 107 C CA . SER A 1 16 ? -0.036 -8.069 -6.049 1.00 93.04 16 A 1 ATOM 108 C C . SER A 1 16 ? 0.459 -9.504 -5.898 1.00 89.90 16 A 1 ATOM 109 O O . SER A 1 16 ? 0.609 -10.193 -6.926 1.00 85.90 16 A 1 ATOM 110 C CB . SER A 1 16 ? 1.151 -7.107 -6.191 1.00 87.58 16 A 1 ATOM 111 O OG . SER A 1 16 ? 1.884 -7.414 -7.352 1.00 79.94 16 A 1 ATOM 112 O OXT . SER A 1 16 ? 0.699 -9.939 -4.759 1.00 81.83 16 A 1 #