# 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_spkb35282 # _entry.id spkb35282 # 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" "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" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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" "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 LYS 2 1 n PHE 3 1 n SER 4 1 n THR 5 1 n LEU 6 1 n SER 7 1 n THR 8 1 n VAL 9 1 n ALA 10 1 n ALA 11 1 n ILE 12 1 n ALA 13 1 n ALA 14 1 n PHE 15 1 n ALA 16 1 n SER 17 1 n ALA 18 # _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 @ 2025-07-02 16:11:02)" _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 92.85 _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 80.13 1 1 A LYS 2 2 82.18 1 2 A PHE 3 2 88.32 1 3 A SER 4 2 92.79 1 4 A THR 5 2 93.66 1 5 A LEU 6 2 94.56 1 6 A SER 7 2 94.80 1 7 A THR 8 2 95.96 1 8 A VAL 9 2 96.93 1 9 A ALA 10 2 97.21 1 10 A ALA 11 2 97.26 1 11 A ILE 12 2 96.09 1 12 A ALA 13 2 97.82 1 13 A ALA 14 2 97.93 1 14 A PHE 15 2 95.07 1 15 A ALA 16 2 97.68 1 16 A SER 17 2 94.33 1 17 A ALA 18 2 90.97 1 18 # _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 LYS . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n THR . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n SER . 17 A 17 A 18 1 n ALA . 18 A 18 # _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 ? -14.740 -0.215 2.996 1.00 83.89 1 A 1 ATOM 2 C CA . MET A 1 1 ? -13.283 -0.080 2.866 1.00 86.15 1 A 1 ATOM 3 C C . MET A 1 1 ? -12.704 -1.105 1.900 1.00 87.38 1 A 1 ATOM 4 O O . MET A 1 1 ? -11.559 -0.990 1.490 1.00 83.88 1 A 1 ATOM 5 C CB . MET A 1 1 ? -12.610 -0.240 4.229 1.00 80.52 1 A 1 ATOM 6 C CG . MET A 1 1 ? -12.912 0.908 5.173 1.00 79.23 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.029 0.745 6.728 1.00 75.18 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.656 2.166 7.605 1.00 64.85 1 A 1 ATOM 9 N N . LYS A 1 2 ? -13.498 -2.077 1.572 1.00 87.02 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -13.085 -3.136 0.650 1.00 89.06 2 A 1 ATOM 11 C C . LYS A 1 2 ? -11.901 -3.942 1.188 1.00 89.98 2 A 1 ATOM 12 O O . LYS A 1 2 ? -11.169 -3.480 2.057 1.00 89.38 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -12.729 -2.542 -0.712 1.00 84.86 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -13.923 -2.393 -1.626 1.00 80.45 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -13.511 -1.773 -2.939 1.00 78.81 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -14.657 -1.817 -3.930 1.00 72.69 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -14.871 -3.191 -4.451 1.00 67.33 2 A 1 ATOM 18 N N . PHE A 1 3 ? -11.719 -5.144 0.653 1.00 90.47 3 A 1 ATOM 19 C CA . PHE A 1 3 ? -10.635 -6.015 1.085 1.00 92.73 3 A 1 ATOM 20 C C . PHE A 1 3 ? -9.409 -5.799 0.208 1.00 95.01 3 A 1 ATOM 21 O O . PHE A 1 3 ? -9.246 -6.442 -0.831 1.00 93.33 3 A 1 ATOM 22 C CB . PHE A 1 3 ? -11.080 -7.474 1.009 1.00 91.03 3 A 1 ATOM 23 C CG . PHE A 1 3 ? -12.230 -7.785 1.928 1.00 88.59 3 A 1 ATOM 24 C CD1 . PHE A 1 3 ? -12.005 -8.029 3.270 1.00 85.44 3 A 1 ATOM 25 C CD2 . PHE A 1 3 ? -13.525 -7.830 1.443 1.00 85.48 3 A 1 ATOM 26 C CE1 . PHE A 1 3 ? -13.058 -8.316 4.125 1.00 83.30 3 A 1 ATOM 27 C CE2 . PHE A 1 3 ? -14.587 -8.112 2.289 1.00 83.69 3 A 1 ATOM 28 C CZ . PHE A 1 3 ? -14.354 -8.359 3.634 1.00 82.47 3 A 1 ATOM 29 N N . SER A 1 4 ? -8.551 -4.882 0.631 1.00 94.50 4 A 1 ATOM 30 C CA . SER A 1 4 ? -7.350 -4.572 -0.135 1.00 94.95 4 A 1 ATOM 31 C C . SER A 1 4 ? -6.145 -4.400 0.783 1.00 96.23 4 A 1 ATOM 32 O O . SER A 1 4 ? -5.679 -3.288 1.007 1.00 95.15 4 A 1 ATOM 33 C CB . SER A 1 4 ? -7.573 -3.312 -0.953 1.00 92.58 4 A 1 ATOM 34 O OG . SER A 1 4 ? -8.119 -2.281 -0.163 1.00 83.30 4 A 1 ATOM 35 N N . THR A 1 5 ? -5.651 -5.510 1.314 1.00 93.88 5 A 1 ATOM 36 C CA . THR A 1 5 ? -4.497 -5.481 2.204 1.00 95.08 5 A 1 ATOM 37 C C . THR A 1 5 ? -3.221 -5.223 1.413 1.00 96.07 5 A 1 ATOM 38 O O . THR A 1 5 ? -2.403 -4.387 1.789 1.00 95.25 5 A 1 ATOM 39 C CB . THR A 1 5 ? -4.362 -6.801 2.973 1.00 94.25 5 A 1 ATOM 40 O OG1 . THR A 1 5 ? -5.607 -7.135 3.570 1.00 90.88 5 A 1 ATOM 41 C CG2 . THR A 1 5 ? -3.306 -6.685 4.060 1.00 90.20 5 A 1 ATOM 42 N N . LEU A 1 6 ? -3.058 -5.933 0.320 1.00 96.86 6 A 1 ATOM 43 C CA . LEU A 1 6 ? -1.890 -5.763 -0.536 1.00 96.93 6 A 1 ATOM 44 C C . LEU A 1 6 ? -1.946 -4.437 -1.277 1.00 97.38 6 A 1 ATOM 45 O O . LEU A 1 6 ? -0.920 -3.793 -1.485 1.00 96.96 6 A 1 ATOM 46 C CB . LEU A 1 6 ? -1.812 -6.916 -1.533 1.00 96.44 6 A 1 ATOM 47 C CG . LEU A 1 6 ? -1.196 -8.186 -0.959 1.00 92.95 6 A 1 ATOM 48 C CD1 . LEU A 1 6 ? -1.767 -9.414 -1.649 1.00 90.08 6 A 1 ATOM 49 C CD2 . LEU A 1 6 ? 0.313 -8.148 -1.119 1.00 88.90 6 A 1 ATOM 50 N N . SER A 1 7 ? -3.138 -4.045 -1.664 1.00 96.57 7 A 1 ATOM 51 C CA . SER A 1 7 ? -3.339 -2.787 -2.378 1.00 96.55 7 A 1 ATOM 52 C C . SER A 1 7 ? -3.037 -1.594 -1.481 1.00 97.21 7 A 1 ATOM 53 O O . SER A 1 7 ? -2.396 -0.635 -1.906 1.00 96.90 7 A 1 ATOM 54 C CB . SER A 1 7 ? -4.768 -2.704 -2.895 1.00 95.37 7 A 1 ATOM 55 O OG . SER A 1 7 ? -4.942 -1.562 -3.685 1.00 86.18 7 A 1 ATOM 56 N N . THR A 1 8 ? -3.484 -1.672 -0.237 1.00 96.41 8 A 1 ATOM 57 C CA . THR A 1 8 ? -3.264 -0.596 0.725 1.00 96.86 8 A 1 ATOM 58 C C . THR A 1 8 ? -1.790 -0.495 1.091 1.00 97.60 8 A 1 ATOM 59 O O . THR A 1 8 ? -1.219 0.593 1.110 1.00 97.43 8 A 1 ATOM 60 C CB . THR A 1 8 ? -4.092 -0.829 1.994 1.00 96.52 8 A 1 ATOM 61 O OG1 . THR A 1 8 ? -5.463 -0.991 1.641 1.00 94.22 8 A 1 ATOM 62 C CG2 . THR A 1 8 ? -3.970 0.349 2.949 1.00 92.70 8 A 1 ATOM 63 N N . VAL A 1 9 ? -1.178 -1.623 1.378 1.00 97.24 9 A 1 ATOM 64 C CA . VAL A 1 9 ? 0.236 -1.661 1.746 1.00 97.52 9 A 1 ATOM 65 C C . VAL A 1 9 ? 1.103 -1.242 0.566 1.00 97.90 9 A 1 ATOM 66 O O . VAL A 1 9 ? 2.145 -0.611 0.745 1.00 97.75 9 A 1 ATOM 67 C CB . VAL A 1 9 ? 0.644 -3.065 2.225 1.00 97.09 9 A 1 ATOM 68 C CG1 . VAL A 1 9 ? 2.124 -3.111 2.575 1.00 95.64 9 A 1 ATOM 69 C CG2 . VAL A 1 9 ? -0.185 -3.474 3.431 1.00 95.39 9 A 1 ATOM 70 N N . ALA A 1 10 ? 0.677 -1.594 -0.625 1.00 97.30 10 A 1 ATOM 71 C CA . ALA A 1 10 ? 1.414 -1.243 -1.834 1.00 97.13 10 A 1 ATOM 72 C C . ALA A 1 10 ? 1.487 0.268 -2.001 1.00 97.69 10 A 1 ATOM 73 O O . ALA A 1 10 ? 2.528 0.809 -2.371 1.00 97.45 10 A 1 ATOM 74 C CB . ALA A 1 10 ? 0.749 -1.873 -3.050 1.00 96.46 10 A 1 ATOM 75 N N . ALA A 1 11 ? 0.389 0.939 -1.724 1.00 97.28 11 A 1 ATOM 76 C CA . ALA A 1 11 ? 0.334 2.391 -1.827 1.00 97.26 11 A 1 ATOM 77 C C . ALA A 1 11 ? 1.202 3.047 -0.761 1.00 97.85 11 A 1 ATOM 78 O O . ALA A 1 11 ? 1.888 4.032 -1.026 1.00 97.44 11 A 1 ATOM 79 C CB . ALA A 1 11 ? -1.107 2.862 -1.700 1.00 96.46 11 A 1 ATOM 80 N N . ILE A 1 12 ? 1.175 2.483 0.441 1.00 97.18 12 A 1 ATOM 81 C CA . ILE A 1 12 ? 1.971 3.000 1.550 1.00 97.29 12 A 1 ATOM 82 C C . ILE A 1 12 ? 3.455 2.766 1.291 1.00 97.81 12 A 1 ATOM 83 O O . ILE A 1 12 ? 4.294 3.623 1.582 1.00 97.62 12 A 1 ATOM 84 C CB . ILE A 1 12 ? 1.552 2.338 2.876 1.00 96.96 12 A 1 ATOM 85 C CG1 . ILE A 1 12 ? 0.094 2.669 3.205 1.00 95.30 12 A 1 ATOM 86 C CG2 . ILE A 1 12 ? 2.463 2.811 4.017 1.00 94.98 12 A 1 ATOM 87 C CD1 . ILE A 1 12 ? -0.520 1.723 4.218 1.00 91.56 12 A 1 ATOM 88 N N . ALA A 1 13 ? 3.770 1.599 0.750 1.00 97.96 13 A 1 ATOM 89 C CA . ALA A 1 13 ? 5.153 1.248 0.447 1.00 97.85 13 A 1 ATOM 90 C C . ALA A 1 13 ? 5.730 2.190 -0.603 1.00 98.12 13 A 1 ATOM 91 O O . ALA A 1 13 ? 6.883 2.612 -0.506 1.00 97.74 13 A 1 ATOM 92 C CB . ALA A 1 13 ? 5.226 -0.194 -0.045 1.00 97.41 13 A 1 ATOM 93 N N . ALA A 1 14 ? 4.933 2.509 -1.602 1.00 98.11 14 A 1 ATOM 94 C CA . ALA A 1 14 ? 5.359 3.420 -2.660 1.00 97.97 14 A 1 ATOM 95 C C . ALA A 1 14 ? 5.558 4.830 -2.116 1.00 98.28 14 A 1 ATOM 96 O O . ALA A 1 14 ? 6.482 5.538 -2.520 1.00 97.87 14 A 1 ATOM 97 C CB . ALA A 1 14 ? 4.328 3.426 -3.780 1.00 97.41 14 A 1 ATOM 98 N N . PHE A 1 15 ? 4.697 5.227 -1.196 1.00 97.67 15 A 1 ATOM 99 C CA . PHE A 1 15 ? 4.784 6.548 -0.577 1.00 97.57 15 A 1 ATOM 100 C C . PHE A 1 15 ? 5.965 6.625 0.387 1.00 97.96 15 A 1 ATOM 101 O O . PHE A 1 15 ? 6.601 7.674 0.521 1.00 97.31 15 A 1 ATOM 102 C CB . PHE A 1 15 ? 3.485 6.856 0.167 1.00 96.96 15 A 1 ATOM 103 C CG . PHE A 1 15 ? 3.378 8.296 0.583 1.00 94.67 15 A 1 ATOM 104 C CD1 . PHE A 1 15 ? 2.995 9.262 -0.338 1.00 92.92 15 A 1 ATOM 105 C CD2 . PHE A 1 15 ? 3.652 8.683 1.883 1.00 93.56 15 A 1 ATOM 106 C CE1 . PHE A 1 15 ? 2.893 10.596 0.033 1.00 92.62 15 A 1 ATOM 107 C CE2 . PHE A 1 15 ? 3.555 10.019 2.267 1.00 92.38 15 A 1 ATOM 108 C CZ . PHE A 1 15 ? 3.173 10.973 1.336 1.00 92.10 15 A 1 ATOM 109 N N . ALA A 1 16 ? 6.254 5.510 1.039 1.00 97.97 16 A 1 ATOM 110 C CA . ALA A 1 16 ? 7.358 5.440 1.993 1.00 97.81 16 A 1 ATOM 111 C C . ALA A 1 16 ? 8.710 5.392 1.287 1.00 98.06 16 A 1 ATOM 112 O O . ALA A 1 16 ? 9.754 5.526 1.922 1.00 97.49 16 A 1 ATOM 113 C CB . ALA A 1 16 ? 7.194 4.214 2.887 1.00 97.09 16 A 1 ATOM 114 N N . SER A 1 17 ? 8.689 5.192 -0.015 1.00 97.06 17 A 1 ATOM 115 C CA . SER A 1 17 ? 9.909 5.119 -0.816 1.00 96.95 17 A 1 ATOM 116 C C . SER A 1 17 ? 10.363 6.504 -1.275 1.00 96.97 17 A 1 ATOM 117 O O . SER A 1 17 ? 11.308 6.632 -2.057 1.00 95.11 17 A 1 ATOM 118 C CB . SER A 1 17 ? 9.691 4.216 -2.031 1.00 95.28 17 A 1 ATOM 119 O OG . SER A 1 17 ? 10.919 3.876 -2.641 1.00 84.59 17 A 1 ATOM 120 N N . ALA A 1 18 ? 9.699 7.539 -0.778 1.00 95.60 18 A 1 ATOM 121 C CA . ALA A 1 18 ? 10.020 8.913 -1.156 1.00 93.91 18 A 1 ATOM 122 C C . ALA A 1 18 ? 11.226 9.420 -0.368 1.00 92.67 18 A 1 ATOM 123 O O . ALA A 1 18 ? 12.355 9.365 -0.885 1.00 88.78 18 A 1 ATOM 124 C CB . ALA A 1 18 ? 8.812 9.810 -0.931 1.00 91.01 18 A 1 ATOM 125 O OXT . ALA A 1 18 ? 11.041 9.852 0.760 1.00 83.86 18 A 1 #