# 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_spkb36886 # _entry.id spkb36886 # 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 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" "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 VAL 3 1 n VAL 4 1 n LEU 5 1 n PHE 6 1 n THR 7 1 n VAL 8 1 n ALA 9 1 n LEU 10 1 n LEU 11 1 n ALA 12 1 n LEU 13 1 n SER 14 1 n SER 15 # _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 @ 2025-07-09 16:23:13)" _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 95.45 _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 89.72 1 1 A LEU 2 2 95.73 1 2 A VAL 3 2 97.22 1 3 A VAL 4 2 97.73 1 4 A LEU 5 2 96.25 1 5 A PHE 6 2 95.24 1 6 A THR 7 2 97.31 1 7 A VAL 8 2 97.78 1 8 A ALA 9 2 98.49 1 9 A LEU 10 2 96.98 1 10 A LEU 11 2 96.52 1 11 A ALA 12 2 98.17 1 12 A LEU 13 2 95.23 1 13 A SER 14 2 94.42 1 14 A SER 15 2 86.91 1 15 # _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 VAL . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n SER . 15 A 15 # _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 ? -7.936 7.628 8.176 1.00 95.16 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.766 6.752 8.305 1.00 94.92 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.500 5.966 7.019 1.00 94.59 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.817 4.943 7.043 1.00 93.32 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.954 5.782 9.477 1.00 91.82 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.785 6.448 10.827 1.00 87.09 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.741 5.248 12.161 1.00 84.49 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.082 6.259 13.481 1.00 76.41 1 A 1 ATOM 9 N N . LEU A 1 2 ? -7.031 6.455 5.926 1.00 96.23 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -6.827 5.801 4.636 1.00 97.65 2 A 1 ATOM 11 C C . LEU A 1 2 ? -5.446 6.119 4.072 1.00 98.17 2 A 1 ATOM 12 O O . LEU A 1 2 ? -4.856 5.307 3.360 1.00 97.84 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -7.919 6.236 3.656 1.00 97.29 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -9.279 5.593 3.905 1.00 94.44 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -10.380 6.395 3.234 1.00 92.66 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -9.282 4.160 3.388 1.00 91.60 2 A 1 ATOM 17 N N . VAL A 1 3 ? -4.928 7.281 4.405 1.00 97.89 3 A 1 ATOM 18 C CA . VAL A 1 3 ? -3.610 7.714 3.933 1.00 98.18 3 A 1 ATOM 19 C C . VAL A 1 3 ? -2.511 6.810 4.486 1.00 98.45 3 A 1 ATOM 20 O O . VAL A 1 3 ? -1.536 6.507 3.794 1.00 98.10 3 A 1 ATOM 21 C CB . VAL A 1 3 ? -3.339 9.179 4.320 1.00 97.67 3 A 1 ATOM 22 C CG1 . VAL A 1 3 ? -2.004 9.649 3.763 1.00 95.08 3 A 1 ATOM 23 C CG2 . VAL A 1 3 ? -4.458 10.078 3.825 1.00 95.16 3 A 1 ATOM 24 N N . VAL A 1 4 ? -2.672 6.376 5.712 1.00 98.35 4 A 1 ATOM 25 C CA . VAL A 1 4 ? -1.691 5.505 6.365 1.00 98.42 4 A 1 ATOM 26 C C . VAL A 1 4 ? -1.599 4.166 5.639 1.00 98.55 4 A 1 ATOM 27 O O . VAL A 1 4 ? -0.503 3.696 5.325 1.00 98.29 4 A 1 ATOM 28 C CB . VAL A 1 4 ? -2.043 5.284 7.851 1.00 98.13 4 A 1 ATOM 29 C CG1 . VAL A 1 4 ? -1.008 4.392 8.525 1.00 96.13 4 A 1 ATOM 30 C CG2 . VAL A 1 4 ? -2.137 6.613 8.584 1.00 96.23 4 A 1 ATOM 31 N N . LEU A 1 5 ? -2.743 3.557 5.371 1.00 98.35 5 A 1 ATOM 32 C CA . LEU A 1 5 ? -2.788 2.271 4.682 1.00 98.38 5 A 1 ATOM 33 C C . LEU A 1 5 ? -2.287 2.398 3.249 1.00 98.47 5 A 1 ATOM 34 O O . LEU A 1 5 ? -1.616 1.500 2.736 1.00 98.41 5 A 1 ATOM 35 C CB . LEU A 1 5 ? -4.215 1.722 4.692 1.00 98.29 5 A 1 ATOM 36 C CG . LEU A 1 5 ? -4.687 1.213 6.052 1.00 93.75 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? -6.200 1.081 6.076 1.00 91.94 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? -4.039 -0.136 6.361 1.00 92.43 5 A 1 ATOM 39 N N . PHE A 1 6 ? -2.612 3.505 2.616 1.00 97.99 6 A 1 ATOM 40 C CA . PHE A 1 6 ? -2.190 3.754 1.240 1.00 98.07 6 A 1 ATOM 41 C C . PHE A 1 6 ? -0.676 3.925 1.152 1.00 98.30 6 A 1 ATOM 42 O O . PHE A 1 6 ? -0.041 3.403 0.234 1.00 98.03 6 A 1 ATOM 43 C CB . PHE A 1 6 ? -2.899 4.995 0.702 1.00 97.91 6 A 1 ATOM 44 C CG . PHE A 1 6 ? -2.780 5.128 -0.794 1.00 95.74 6 A 1 ATOM 45 C CD1 . PHE A 1 6 ? -3.518 4.307 -1.634 1.00 93.14 6 A 1 ATOM 46 C CD2 . PHE A 1 6 ? -1.936 6.076 -1.345 1.00 93.23 6 A 1 ATOM 47 C CE1 . PHE A 1 6 ? -3.414 4.424 -3.011 1.00 91.75 6 A 1 ATOM 48 C CE2 . PHE A 1 6 ? -1.824 6.197 -2.727 1.00 91.69 6 A 1 ATOM 49 C CZ . PHE A 1 6 ? -2.560 5.370 -3.559 1.00 91.74 6 A 1 ATOM 50 N N . THR A 1 7 ? -0.107 4.631 2.098 1.00 98.39 7 A 1 ATOM 51 C CA . THR A 1 7 ? 1.337 4.865 2.125 1.00 98.36 7 A 1 ATOM 52 C C . THR A 1 7 ? 2.098 3.559 2.340 1.00 98.47 7 A 1 ATOM 53 O O . THR A 1 7 ? 3.099 3.297 1.671 1.00 98.16 7 A 1 ATOM 54 C CB . THR A 1 7 ? 1.705 5.865 3.228 1.00 98.05 7 A 1 ATOM 55 O OG1 . THR A 1 7 ? 0.946 7.055 3.076 1.00 95.35 7 A 1 ATOM 56 C CG2 . THR A 1 7 ? 3.181 6.224 3.162 1.00 94.42 7 A 1 ATOM 57 N N . VAL A 1 8 ? 1.626 2.751 3.262 1.00 98.46 8 A 1 ATOM 58 C CA . VAL A 1 8 ? 2.256 1.466 3.560 1.00 98.27 8 A 1 ATOM 59 C C . VAL A 1 8 ? 2.135 0.520 2.371 1.00 98.35 8 A 1 ATOM 60 O O . VAL A 1 8 ? 3.068 -0.229 2.070 1.00 98.18 8 A 1 ATOM 61 C CB . VAL A 1 8 ? 1.638 0.827 4.817 1.00 97.93 8 A 1 ATOM 62 C CG1 . VAL A 1 8 ? 2.220 -0.554 5.076 1.00 96.40 8 A 1 ATOM 63 C CG2 . VAL A 1 8 ? 1.868 1.718 6.027 1.00 96.86 8 A 1 ATOM 64 N N . ALA A 1 9 ? 0.994 0.564 1.708 1.00 98.60 9 A 1 ATOM 65 C CA . ALA A 1 9 ? 0.750 -0.296 0.552 1.00 98.55 9 A 1 ATOM 66 C C . ALA A 1 9 ? 1.728 0.005 -0.580 1.00 98.62 9 A 1 ATOM 67 O O . ALA A 1 9 ? 2.196 -0.910 -1.260 1.00 98.33 9 A 1 ATOM 68 C CB . ALA A 1 9 ? -0.687 -0.127 0.071 1.00 98.35 9 A 1 ATOM 69 N N . LEU A 1 10 ? 2.049 1.271 -0.773 1.00 98.54 10 A 1 ATOM 70 C CA . LEU A 1 10 ? 2.983 1.682 -1.816 1.00 98.42 10 A 1 ATOM 71 C C . LEU A 1 10 ? 4.384 1.153 -1.531 1.00 98.44 10 A 1 ATOM 72 O O . LEU A 1 10 ? 5.077 0.691 -2.440 1.00 98.05 10 A 1 ATOM 73 C CB . LEU A 1 10 ? 3.012 3.207 -1.929 1.00 98.17 10 A 1 ATOM 74 C CG . LEU A 1 10 ? 1.777 3.823 -2.577 1.00 95.90 10 A 1 ATOM 75 C CD1 . LEU A 1 10 ? 1.737 5.318 -2.328 1.00 94.46 10 A 1 ATOM 76 C CD2 . LEU A 1 10 ? 1.768 3.536 -4.076 1.00 93.84 10 A 1 ATOM 77 N N . LEU A 1 11 ? 4.791 1.210 -0.280 1.00 98.47 11 A 1 ATOM 78 C CA . LEU A 1 11 ? 6.101 0.704 0.120 1.00 98.25 11 A 1 ATOM 79 C C . LEU A 1 11 ? 6.160 -0.811 0.020 1.00 98.28 11 A 1 ATOM 80 O O . LEU A 1 11 ? 7.214 -1.372 -0.286 1.00 97.74 11 A 1 ATOM 81 C CB . LEU A 1 11 ? 6.416 1.147 1.547 1.00 97.89 11 A 1 ATOM 82 C CG . LEU A 1 11 ? 6.884 2.595 1.658 1.00 95.09 11 A 1 ATOM 83 C CD1 . LEU A 1 11 ? 6.712 3.110 3.072 1.00 93.25 11 A 1 ATOM 84 C CD2 . LEU A 1 11 ? 8.337 2.712 1.225 1.00 93.20 11 A 1 ATOM 85 N N . ALA A 1 12 ? 5.041 -1.462 0.277 1.00 98.46 12 A 1 ATOM 86 C CA . ALA A 1 12 ? 4.958 -2.918 0.204 1.00 98.32 12 A 1 ATOM 87 C C . ALA A 1 12 ? 5.180 -3.414 -1.219 1.00 98.35 12 A 1 ATOM 88 O O . ALA A 1 12 ? 5.862 -4.414 -1.437 1.00 97.81 12 A 1 ATOM 89 C CB . ALA A 1 12 ? 3.607 -3.394 0.721 1.00 97.91 12 A 1 ATOM 90 N N . LEU A 1 13 ? 4.616 -2.708 -2.190 1.00 97.99 13 A 1 ATOM 91 C CA . LEU A 1 13 ? 4.769 -3.067 -3.596 1.00 97.69 13 A 1 ATOM 92 C C . LEU A 1 13 ? 6.173 -2.751 -4.096 1.00 97.61 13 A 1 ATOM 93 O O . LEU A 1 13 ? 6.648 -3.364 -5.059 1.00 96.34 13 A 1 ATOM 94 C CB . LEU A 1 13 ? 3.731 -2.330 -4.444 1.00 96.93 13 A 1 ATOM 95 C CG . LEU A 1 13 ? 2.364 -2.999 -4.505 1.00 94.64 13 A 1 ATOM 96 C CD1 . LEU A 1 13 ? 1.313 -2.030 -5.009 1.00 91.56 13 A 1 ATOM 97 C CD2 . LEU A 1 13 ? 2.414 -4.232 -5.399 1.00 89.12 13 A 1 ATOM 98 N N . SER A 1 14 ? 6.824 -1.821 -3.452 1.00 97.51 14 A 1 ATOM 99 C CA . SER A 1 14 ? 8.171 -1.408 -3.816 1.00 96.83 14 A 1 ATOM 100 C C . SER A 1 14 ? 9.238 -2.298 -3.169 1.00 96.13 14 A 1 ATOM 101 O O . SER A 1 14 ? 10.422 -1.955 -3.164 1.00 92.78 14 A 1 ATOM 102 C CB . SER A 1 14 ? 8.397 0.047 -3.414 1.00 95.38 14 A 1 ATOM 103 O OG . SER A 1 14 ? 9.563 0.554 -4.024 1.00 87.90 14 A 1 ATOM 104 N N . SER A 1 15 ? 8.816 -3.446 -2.638 1.00 95.04 15 A 1 ATOM 105 C CA . SER A 1 15 ? 9.730 -4.382 -1.979 1.00 92.08 15 A 1 ATOM 106 C C . SER A 1 15 ? 10.238 -5.430 -2.963 1.00 88.48 15 A 1 ATOM 107 O O . SER A 1 15 ? 11.434 -5.418 -3.296 1.00 82.79 15 A 1 ATOM 108 C CB . SER A 1 15 ? 9.034 -5.062 -0.797 1.00 87.48 15 A 1 ATOM 109 O OG . SER A 1 15 ? 9.072 -4.249 0.350 1.00 80.83 15 A 1 ATOM 110 O OXT . SER A 1 15 ? 9.447 -6.266 -3.396 1.00 81.65 15 A 1 #