# 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_spkb07991 # _entry.id spkb07991 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[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" "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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 GLY 2 1 n GLN 3 1 n ALA 4 1 n LEU 5 1 n PHE 6 1 n LEU 7 1 n THR 8 1 n VAL 9 1 n LEU 10 1 n LEU 11 1 n PRO 12 1 n VAL 13 1 n LEU 14 1 n PHE 15 1 n GLY 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 @ 2025-07-04 03:31:06)" _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 95.09 _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 81.47 1 1 A GLY 2 2 94.76 1 2 A GLN 3 2 91.98 1 3 A ALA 4 2 97.21 1 4 A LEU 5 2 96.08 1 5 A PHE 6 2 96.03 1 6 A LEU 7 2 96.57 1 7 A THR 8 2 97.14 1 8 A VAL 9 2 97.65 1 9 A LEU 10 2 96.69 1 10 A LEU 11 2 96.99 1 11 A PRO 12 2 97.86 1 12 A VAL 13 2 97.96 1 13 A LEU 14 2 96.91 1 14 A PHE 15 2 94.92 1 15 A GLY 16 2 91.98 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 GLY . 2 A 2 A 3 1 n GLN . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n THR . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n GLY . 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 ? 3.403 10.287 10.155 1.00 88.78 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.657 9.948 9.473 1.00 87.65 1 A 1 ATOM 3 C C . MET A 1 1 ? 4.760 8.441 9.252 1.00 88.09 1 A 1 ATOM 4 O O . MET A 1 1 ? 4.554 7.664 10.177 1.00 84.28 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.855 10.411 10.304 1.00 83.09 1 A 1 ATOM 6 C CG . MET A 1 1 ? 5.892 11.916 10.508 1.00 78.73 1 A 1 ATOM 7 S SD . MET A 1 1 ? 7.277 12.431 11.544 1.00 75.20 1 A 1 ATOM 8 C CE . MET A 1 1 ? 7.014 14.192 11.549 1.00 65.92 1 A 1 ATOM 9 N N . GLY A 1 2 ? 5.072 8.045 8.018 1.00 92.21 2 A 1 ATOM 10 C CA . GLY A 1 2 ? 5.246 6.627 7.724 1.00 95.00 2 A 1 ATOM 11 C C . GLY A 1 2 ? 3.956 5.886 7.448 1.00 96.44 2 A 1 ATOM 12 O O . GLY A 1 2 ? 3.977 4.736 7.007 1.00 95.40 2 A 1 ATOM 13 N N . GLN A 1 3 ? 2.833 6.527 7.686 1.00 96.20 3 A 1 ATOM 14 C CA . GLN A 1 3 ? 1.537 5.885 7.460 1.00 96.95 3 A 1 ATOM 15 C C . GLN A 1 3 ? 1.309 5.619 5.976 1.00 97.61 3 A 1 ATOM 16 O O . GLN A 1 3 ? 0.607 4.674 5.608 1.00 96.32 3 A 1 ATOM 17 C CB . GLN A 1 3 ? 0.408 6.751 8.025 1.00 95.41 3 A 1 ATOM 18 C CG . GLN A 1 3 ? 0.247 8.083 7.318 1.00 90.92 3 A 1 ATOM 19 C CD . GLN A 1 3 ? -0.835 8.935 7.951 1.00 88.46 3 A 1 ATOM 20 O OE1 . GLN A 1 3 ? -1.123 8.798 9.137 1.00 83.43 3 A 1 ATOM 21 N NE2 . GLN A 1 3 ? -1.447 9.813 7.178 1.00 82.56 3 A 1 ATOM 22 N N . ALA A 1 4 ? 1.897 6.445 5.112 1.00 96.41 4 A 1 ATOM 23 C CA . ALA A 1 4 ? 1.781 6.269 3.667 1.00 97.42 4 A 1 ATOM 24 C C . ALA A 1 4 ? 2.484 4.993 3.221 1.00 97.99 4 A 1 ATOM 25 O O . ALA A 1 4 ? 2.001 4.276 2.344 1.00 97.53 4 A 1 ATOM 26 C CB . ALA A 1 4 ? 2.368 7.477 2.948 1.00 96.69 4 A 1 ATOM 27 N N . LEU A 1 5 ? 3.626 4.706 3.833 1.00 97.70 5 A 1 ATOM 28 C CA . LEU A 1 5 ? 4.387 3.504 3.514 1.00 97.79 5 A 1 ATOM 29 C C . LEU A 1 5 ? 3.609 2.263 3.930 1.00 97.96 5 A 1 ATOM 30 O O . LEU A 1 5 ? 3.628 1.242 3.245 1.00 97.59 5 A 1 ATOM 31 C CB . LEU A 1 5 ? 5.742 3.532 4.222 1.00 97.48 5 A 1 ATOM 32 C CG . LEU A 1 5 ? 6.690 4.616 3.723 1.00 95.24 5 A 1 ATOM 33 C CD1 . LEU A 1 5 ? 7.934 4.667 4.600 1.00 92.79 5 A 1 ATOM 34 C CD2 . LEU A 1 5 ? 7.082 4.358 2.277 1.00 92.11 5 A 1 ATOM 35 N N . PHE A 1 6 ? 2.917 2.355 5.048 1.00 97.95 6 A 1 ATOM 36 C CA . PHE A 1 6 ? 2.107 1.250 5.547 1.00 97.87 6 A 1 ATOM 37 C C . PHE A 1 6 ? 1.005 0.909 4.550 1.00 98.10 6 A 1 ATOM 38 O O . PHE A 1 6 ? 0.778 -0.261 4.234 1.00 97.85 6 A 1 ATOM 39 C CB . PHE A 1 6 ? 1.494 1.623 6.895 1.00 97.44 6 A 1 ATOM 40 C CG . PHE A 1 6 ? 0.612 0.540 7.457 1.00 96.52 6 A 1 ATOM 41 C CD1 . PHE A 1 6 ? 1.171 -0.559 8.090 1.00 94.78 6 A 1 ATOM 42 C CD2 . PHE A 1 6 ? -0.760 0.627 7.348 1.00 94.35 6 A 1 ATOM 43 C CE1 . PHE A 1 6 ? 0.368 -1.564 8.604 1.00 94.04 6 A 1 ATOM 44 C CE2 . PHE A 1 6 ? -1.574 -0.380 7.858 1.00 93.28 6 A 1 ATOM 45 C CZ . PHE A 1 6 ? -1.008 -1.474 8.484 1.00 94.20 6 A 1 ATOM 46 N N . LEU A 1 7 ? 0.320 1.938 4.043 1.00 98.02 7 A 1 ATOM 47 C CA . LEU A 1 7 ? -0.745 1.744 3.067 1.00 98.01 7 A 1 ATOM 48 C C . LEU A 1 7 ? -0.185 1.255 1.742 1.00 98.20 7 A 1 ATOM 49 O O . LEU A 1 7 ? -0.826 0.469 1.043 1.00 97.95 7 A 1 ATOM 50 C CB . LEU A 1 7 ? -1.505 3.053 2.856 1.00 97.66 7 A 1 ATOM 51 C CG . LEU A 1 7 ? -2.298 3.514 4.077 1.00 95.60 7 A 1 ATOM 52 C CD1 . LEU A 1 7 ? -2.879 4.896 3.829 1.00 93.77 7 A 1 ATOM 53 C CD2 . LEU A 1 7 ? -3.406 2.524 4.401 1.00 93.35 7 A 1 ATOM 54 N N . THR A 1 8 ? 1.002 1.718 1.395 1.00 98.14 8 A 1 ATOM 55 C CA . THR A 1 8 ? 1.667 1.320 0.157 1.00 98.10 8 A 1 ATOM 56 C C . THR A 1 8 ? 1.891 -0.188 0.125 1.00 98.27 8 A 1 ATOM 57 O O . THR A 1 8 ? 1.907 -0.802 -0.940 1.00 97.75 8 A 1 ATOM 58 C CB . THR A 1 8 ? 3.014 2.037 0.012 1.00 97.60 8 A 1 ATOM 59 O OG1 . THR A 1 8 ? 2.806 3.450 -0.002 1.00 95.21 8 A 1 ATOM 60 C CG2 . THR A 1 8 ? 3.714 1.637 -1.277 1.00 94.89 8 A 1 ATOM 61 N N . VAL A 1 9 ? 2.062 -0.785 1.282 1.00 98.20 9 A 1 ATOM 62 C CA . VAL A 1 9 ? 2.260 -2.227 1.390 1.00 98.20 9 A 1 ATOM 63 C C . VAL A 1 9 ? 0.920 -2.953 1.477 1.00 98.38 9 A 1 ATOM 64 O O . VAL A 1 9 ? 0.756 -4.052 0.943 1.00 98.06 9 A 1 ATOM 65 C CB . VAL A 1 9 ? 3.119 -2.566 2.620 1.00 97.85 9 A 1 ATOM 66 C CG1 . VAL A 1 9 ? 3.268 -4.071 2.779 1.00 96.50 9 A 1 ATOM 67 C CG2 . VAL A 1 9 ? 4.488 -1.910 2.506 1.00 96.37 9 A 1 ATOM 68 N N . LEU A 1 10 ? -0.034 -2.335 2.151 1.00 98.13 10 A 1 ATOM 69 C CA . LEU A 1 10 ? -1.344 -2.939 2.354 1.00 98.00 10 A 1 ATOM 70 C C . LEU A 1 10 ? -2.179 -2.972 1.078 1.00 98.15 10 A 1 ATOM 71 O O . LEU A 1 10 ? -2.815 -3.983 0.775 1.00 97.81 10 A 1 ATOM 72 C CB . LEU A 1 10 ? -2.096 -2.178 3.445 1.00 97.64 10 A 1 ATOM 73 C CG . LEU A 1 10 ? -3.445 -2.776 3.822 1.00 95.61 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? -3.271 -4.170 4.406 1.00 94.09 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? -4.157 -1.871 4.816 1.00 94.10 10 A 1 ATOM 76 N N . LEU A 1 11 ? -2.190 -1.868 0.331 1.00 98.17 11 A 1 ATOM 77 C CA . LEU A 1 11 ? -2.985 -1.763 -0.891 1.00 98.03 11 A 1 ATOM 78 C C . LEU A 1 11 ? -2.634 -2.828 -1.931 1.00 98.15 11 A 1 ATOM 79 O O . LEU A 1 11 ? -3.529 -3.522 -2.420 1.00 97.82 11 A 1 ATOM 80 C CB . LEU A 1 11 ? -2.834 -0.362 -1.491 1.00 97.65 11 A 1 ATOM 81 C CG . LEU A 1 11 ? -3.530 0.733 -0.686 1.00 96.11 11 A 1 ATOM 82 C CD1 . LEU A 1 11 ? -3.146 2.105 -1.225 1.00 95.21 11 A 1 ATOM 83 C CD2 . LEU A 1 11 ? -5.038 0.548 -0.737 1.00 94.81 11 A 1 ATOM 84 N N . PRO A 1 12 ? -1.355 -2.977 -2.309 1.00 98.22 12 A 1 ATOM 85 C CA . PRO A 1 12 ? -0.977 -3.984 -3.312 1.00 98.11 12 A 1 ATOM 86 C C . PRO A 1 12 ? -1.258 -5.400 -2.843 1.00 98.31 12 A 1 ATOM 87 O O . PRO A 1 12 ? -1.570 -6.271 -3.655 1.00 97.85 12 A 1 ATOM 88 C CB . PRO A 1 12 ? 0.530 -3.760 -3.508 1.00 97.56 12 A 1 ATOM 89 C CG . PRO A 1 12 ? 0.973 -3.068 -2.265 1.00 96.98 12 A 1 ATOM 90 C CD . PRO A 1 12 ? -0.202 -2.221 -1.843 1.00 97.98 12 A 1 ATOM 91 N N . VAL A 1 13 ? -1.167 -5.648 -1.558 1.00 98.52 13 A 1 ATOM 92 C CA . VAL A 1 13 ? -1.447 -6.968 -1.000 1.00 98.46 13 A 1 ATOM 93 C C . VAL A 1 13 ? -2.937 -7.281 -1.106 1.00 98.55 13 A 1 ATOM 94 O O . VAL A 1 13 ? -3.329 -8.428 -1.338 1.00 98.20 13 A 1 ATOM 95 C CB . VAL A 1 13 ? -0.993 -7.049 0.470 1.00 98.09 13 A 1 ATOM 96 C CG1 . VAL A 1 13 ? -1.459 -8.350 1.114 1.00 96.99 13 A 1 ATOM 97 C CG2 . VAL A 1 13 ? 0.518 -6.944 0.562 1.00 96.88 13 A 1 ATOM 98 N N . LEU A 1 14 ? -3.770 -6.257 -0.942 1.00 98.23 14 A 1 ATOM 99 C CA . LEU A 1 14 ? -5.215 -6.413 -1.009 1.00 98.04 14 A 1 ATOM 100 C C . LEU A 1 14 ? -5.698 -6.609 -2.441 1.00 98.06 14 A 1 ATOM 101 O O . LEU A 1 14 ? -6.495 -7.510 -2.719 1.00 97.46 14 A 1 ATOM 102 C CB . LEU A 1 14 ? -5.900 -5.194 -0.391 1.00 97.63 14 A 1 ATOM 103 C CG . LEU A 1 14 ? -7.424 -5.257 -0.367 1.00 96.55 14 A 1 ATOM 104 C CD1 . LEU A 1 14 ? -7.901 -6.425 0.484 1.00 94.91 14 A 1 ATOM 105 C CD2 . LEU A 1 14 ? -7.993 -3.951 0.161 1.00 94.43 14 A 1 ATOM 106 N N . PHE A 1 15 ? -5.233 -5.750 -3.358 1.00 97.91 15 A 1 ATOM 107 C CA . PHE A 1 15 ? -5.644 -5.815 -4.762 1.00 97.50 15 A 1 ATOM 108 C C . PHE A 1 15 ? -4.864 -6.868 -5.536 1.00 97.64 15 A 1 ATOM 109 O O . PHE A 1 15 ? -5.379 -7.453 -6.487 1.00 96.83 15 A 1 ATOM 110 C CB . PHE A 1 15 ? -5.482 -4.443 -5.415 1.00 96.60 15 A 1 ATOM 111 C CG . PHE A 1 15 ? -6.407 -3.411 -4.820 1.00 95.77 15 A 1 ATOM 112 C CD1 . PHE A 1 15 ? -5.916 -2.409 -4.009 1.00 93.16 15 A 1 ATOM 113 C CD2 . PHE A 1 15 ? -7.766 -3.463 -5.073 1.00 92.71 15 A 1 ATOM 114 C CE1 . PHE A 1 15 ? -6.764 -1.461 -3.462 1.00 92.18 15 A 1 ATOM 115 C CE2 . PHE A 1 15 ? -8.625 -2.522 -4.527 1.00 91.43 15 A 1 ATOM 116 C CZ . PHE A 1 15 ? -8.121 -1.517 -3.720 1.00 92.35 15 A 1 ATOM 117 N N . GLY A 1 16 ? -3.621 -7.129 -5.120 1.00 96.06 16 A 1 ATOM 118 C CA . GLY A 1 16 ? -2.773 -8.124 -5.767 1.00 94.27 16 A 1 ATOM 119 C C . GLY A 1 16 ? -2.219 -7.645 -7.090 1.00 91.87 16 A 1 ATOM 120 O O . GLY A 1 16 ? -1.946 -6.447 -7.238 1.00 86.41 16 A 1 ATOM 121 O OXT . GLY A 1 16 ? -1.986 -8.492 -7.966 1.00 91.31 16 A 1 #