# 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_spkb36573 # _entry.id spkb36573 # 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 "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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 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" "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 ARG 2 1 n ILE 3 1 n VAL 4 1 n ILE 5 1 n PHE 6 1 n ILE 7 1 n LEU 8 1 n GLY 9 1 n ILE 10 1 n LEU 11 1 n LEU 12 1 n THR 13 1 n SER 14 # _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 23:47:56)" _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 95.80 _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 92.80 1 1 A ARG 2 2 92.27 1 2 A ILE 3 2 97.32 1 3 A VAL 4 2 98.29 1 4 A ILE 5 2 97.22 1 5 A PHE 6 2 96.69 1 6 A ILE 7 2 97.60 1 7 A LEU 8 2 96.65 1 8 A GLY 9 2 98.41 1 9 A ILE 10 2 97.19 1 10 A LEU 11 2 97.36 1 11 A LEU 12 2 96.28 1 12 A THR 13 2 95.52 1 13 A SER 14 2 89.43 1 14 # _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 ARG . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n GLY . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n SER . 14 A 14 # _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 ? -9.604 0.130 3.606 1.00 96.79 1 A 1 ATOM 2 C CA . MET A 1 1 ? -9.012 0.281 2.259 1.00 97.43 1 A 1 ATOM 3 C C . MET A 1 1 ? -7.663 -0.447 2.170 1.00 97.70 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.836 -0.329 3.068 1.00 96.37 1 A 1 ATOM 5 C CB . MET A 1 1 ? -8.793 1.751 1.952 1.00 95.40 1 A 1 ATOM 6 C CG . MET A 1 1 ? -10.069 2.578 2.083 1.00 90.06 1 A 1 ATOM 7 S SD . MET A 1 1 ? -11.326 2.072 0.925 1.00 88.88 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.579 3.302 1.239 1.00 79.74 1 A 1 ATOM 9 N N . ARG A 1 2 ? -7.467 -1.190 1.077 1.00 97.88 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -6.215 -1.923 0.863 1.00 98.37 2 A 1 ATOM 11 C C . ARG A 1 2 ? -5.180 -1.060 0.147 1.00 98.55 2 A 1 ATOM 12 O O . ARG A 1 2 ? -3.987 -1.160 0.417 1.00 98.01 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -6.486 -3.183 0.041 1.00 97.77 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -7.513 -4.110 0.635 1.00 93.85 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -7.061 -4.711 1.954 1.00 92.77 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -7.217 -3.759 3.060 1.00 88.39 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -6.941 -4.048 4.325 1.00 86.20 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -6.510 -5.254 4.654 1.00 81.46 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -7.103 -3.125 5.253 1.00 81.73 2 A 1 ATOM 20 N N . ILE A 1 3 ? -5.642 -0.230 -0.785 1.00 98.38 3 A 1 ATOM 21 C CA . ILE A 1 3 ? -4.752 0.644 -1.550 1.00 98.51 3 A 1 ATOM 22 C C . ILE A 1 3 ? -4.146 1.723 -0.659 1.00 98.65 3 A 1 ATOM 23 O O . ILE A 1 3 ? -2.993 2.120 -0.836 1.00 98.44 3 A 1 ATOM 24 C CB . ILE A 1 3 ? -5.504 1.303 -2.718 1.00 98.30 3 A 1 ATOM 25 C CG1 . ILE A 1 3 ? -6.223 0.246 -3.557 1.00 96.67 3 A 1 ATOM 26 C CG2 . ILE A 1 3 ? -4.536 2.108 -3.579 1.00 96.42 3 A 1 ATOM 27 C CD1 . ILE A 1 3 ? -5.288 -0.793 -4.152 1.00 93.17 3 A 1 ATOM 28 N N . VAL A 1 4 ? -4.926 2.210 0.289 1.00 98.78 4 A 1 ATOM 29 C CA . VAL A 1 4 ? -4.477 3.258 1.207 1.00 98.79 4 A 1 ATOM 30 C C . VAL A 1 4 ? -3.282 2.791 2.032 1.00 98.82 4 A 1 ATOM 31 O O . VAL A 1 4 ? -2.287 3.506 2.161 1.00 98.67 4 A 1 ATOM 32 C CB . VAL A 1 4 ? -5.613 3.693 2.152 1.00 98.62 4 A 1 ATOM 33 C CG1 . VAL A 1 4 ? -5.137 4.785 3.092 1.00 97.33 4 A 1 ATOM 34 C CG2 . VAL A 1 4 ? -6.810 4.171 1.356 1.00 97.01 4 A 1 ATOM 35 N N . ILE A 1 5 ? -3.379 1.599 2.595 1.00 98.62 5 A 1 ATOM 36 C CA . ILE A 1 5 ? -2.296 1.049 3.409 1.00 98.64 5 A 1 ATOM 37 C C . ILE A 1 5 ? -1.056 0.785 2.558 1.00 98.69 5 A 1 ATOM 38 O O . ILE A 1 5 ? 0.069 0.847 3.056 1.00 98.57 5 A 1 ATOM 39 C CB . ILE A 1 5 ? -2.740 -0.246 4.122 1.00 98.51 5 A 1 ATOM 40 C CG1 . ILE A 1 5 ? -3.126 -1.317 3.109 1.00 96.94 5 A 1 ATOM 41 C CG2 . ILE A 1 5 ? -3.906 0.056 5.061 1.00 96.57 5 A 1 ATOM 42 C CD1 . ILE A 1 5 ? -2.047 -2.336 2.876 1.00 91.25 5 A 1 ATOM 43 N N . PHE A 1 6 ? -1.272 0.479 1.290 1.00 98.62 6 A 1 ATOM 44 C CA . PHE A 1 6 ? -0.172 0.230 0.361 1.00 98.60 6 A 1 ATOM 45 C C . PHE A 1 6 ? 0.645 1.498 0.142 1.00 98.68 6 A 1 ATOM 46 O O . PHE A 1 6 ? 1.874 1.477 0.194 1.00 98.50 6 A 1 ATOM 47 C CB . PHE A 1 6 ? -0.714 -0.269 -0.976 1.00 98.41 6 A 1 ATOM 48 C CG . PHE A 1 6 ? -0.396 -1.720 -1.230 1.00 97.27 6 A 1 ATOM 49 C CD1 . PHE A 1 6 ? -0.995 -2.714 -0.476 1.00 95.06 6 A 1 ATOM 50 C CD2 . PHE A 1 6 ? 0.503 -2.075 -2.222 1.00 95.42 6 A 1 ATOM 51 C CE1 . PHE A 1 6 ? -0.703 -4.046 -0.701 1.00 94.31 6 A 1 ATOM 52 C CE2 . PHE A 1 6 ? 0.799 -3.407 -2.457 1.00 94.40 6 A 1 ATOM 53 C CZ . PHE A 1 6 ? 0.197 -4.398 -1.696 1.00 94.31 6 A 1 ATOM 54 N N . ILE A 1 7 ? -0.056 2.598 -0.090 1.00 98.64 7 A 1 ATOM 55 C CA . ILE A 1 7 ? 0.596 3.888 -0.311 1.00 98.61 7 A 1 ATOM 56 C C . ILE A 1 7 ? 1.369 4.315 0.935 1.00 98.65 7 A 1 ATOM 57 O O . ILE A 1 7 ? 2.487 4.826 0.841 1.00 98.56 7 A 1 ATOM 58 C CB . ILE A 1 7 ? -0.440 4.971 -0.672 1.00 98.52 7 A 1 ATOM 59 C CG1 . ILE A 1 7 ? -1.195 4.587 -1.941 1.00 97.34 7 A 1 ATOM 60 C CG2 . ILE A 1 7 ? 0.252 6.321 -0.853 1.00 97.19 7 A 1 ATOM 61 C CD1 . ILE A 1 7 ? -2.472 5.365 -2.136 1.00 93.29 7 A 1 ATOM 62 N N . LEU A 1 8 ? 0.763 4.104 2.085 1.00 98.68 8 A 1 ATOM 63 C CA . LEU A 1 8 ? 1.391 4.459 3.356 1.00 98.57 8 A 1 ATOM 64 C C . LEU A 1 8 ? 2.663 3.651 3.581 1.00 98.64 8 A 1 ATOM 65 O O . LEU A 1 8 ? 3.666 4.178 4.062 1.00 98.47 8 A 1 ATOM 66 C CB . LEU A 1 8 ? 0.412 4.210 4.502 1.00 98.27 8 A 1 ATOM 67 C CG . LEU A 1 8 ? 0.616 5.136 5.697 1.00 94.88 8 A 1 ATOM 68 C CD1 . LEU A 1 8 ? 0.063 6.522 5.386 1.00 92.69 8 A 1 ATOM 69 C CD2 . LEU A 1 8 ? -0.059 4.562 6.931 1.00 93.02 8 A 1 ATOM 70 N N . GLY A 1 9 ? 2.609 2.375 3.235 1.00 98.44 9 A 1 ATOM 71 C CA . GLY A 1 9 ? 3.764 1.497 3.384 1.00 98.37 9 A 1 ATOM 72 C C . GLY A 1 9 ? 4.914 1.892 2.483 1.00 98.52 9 A 1 ATOM 73 O O . GLY A 1 9 ? 6.072 1.875 2.893 1.00 98.31 9 A 1 ATOM 74 N N . ILE A 1 10 ? 4.587 2.247 1.251 1.00 98.58 10 A 1 ATOM 75 C CA . ILE A 1 10 ? 5.593 2.665 0.271 1.00 98.51 10 A 1 ATOM 76 C C . ILE A 1 10 ? 6.273 3.954 0.712 1.00 98.61 10 A 1 ATOM 77 O O . ILE A 1 10 ? 7.493 4.098 0.603 1.00 98.33 10 A 1 ATOM 78 C CB . ILE A 1 10 ? 4.955 2.869 -1.114 1.00 98.15 10 A 1 ATOM 79 C CG1 . ILE A 1 10 ? 4.367 1.556 -1.626 1.00 96.44 10 A 1 ATOM 80 C CG2 . ILE A 1 10 ? 5.996 3.398 -2.096 1.00 96.18 10 A 1 ATOM 81 C CD1 . ILE A 1 10 ? 3.351 1.740 -2.724 1.00 92.75 10 A 1 ATOM 82 N N . LEU A 1 11 ? 5.481 4.894 1.200 1.00 98.71 11 A 1 ATOM 83 C CA . LEU A 1 11 ? 6.007 6.179 1.657 1.00 98.64 11 A 1 ATOM 84 C C . LEU A 1 11 ? 6.925 6.001 2.859 1.00 98.66 11 A 1 ATOM 85 O O . LEU A 1 11 ? 7.949 6.675 2.966 1.00 98.41 11 A 1 ATOM 86 C CB . LEU A 1 11 ? 4.855 7.118 2.022 1.00 98.45 11 A 1 ATOM 87 C CG . LEU A 1 11 ? 5.227 8.596 2.017 1.00 96.55 11 A 1 ATOM 88 C CD1 . LEU A 1 11 ? 5.340 9.100 0.582 1.00 94.73 11 A 1 ATOM 89 C CD2 . LEU A 1 11 ? 4.196 9.409 2.777 1.00 94.73 11 A 1 ATOM 90 N N . LEU A 1 12 ? 6.560 5.099 3.754 1.00 98.41 12 A 1 ATOM 91 C CA . LEU A 1 12 ? 7.350 4.820 4.951 1.00 98.30 12 A 1 ATOM 92 C C . LEU A 1 12 ? 8.681 4.173 4.593 1.00 98.33 12 A 1 ATOM 93 O O . LEU A 1 12 ? 9.727 4.540 5.133 1.00 97.54 12 A 1 ATOM 94 C CB . LEU A 1 12 ? 6.564 3.906 5.896 1.00 97.83 12 A 1 ATOM 95 C CG . LEU A 1 12 ? 6.942 4.003 7.377 1.00 95.55 12 A 1 ATOM 96 C CD1 . LEU A 1 12 ? 8.356 3.505 7.618 1.00 92.65 12 A 1 ATOM 97 C CD2 . LEU A 1 12 ? 6.783 5.436 7.858 1.00 91.59 12 A 1 ATOM 98 N N . THR A 1 13 ? 8.634 3.202 3.698 1.00 98.24 13 A 1 ATOM 99 C CA . THR A 1 13 ? 9.841 2.499 3.269 1.00 97.93 13 A 1 ATOM 100 C C . THR A 1 13 ? 10.756 3.401 2.449 1.00 97.67 13 A 1 ATOM 101 O O . THR A 1 13 ? 11.970 3.179 2.403 1.00 95.17 13 A 1 ATOM 102 C CB . THR A 1 13 ? 9.493 1.261 2.434 1.00 96.78 13 A 1 ATOM 103 O OG1 . THR A 1 13 ? 8.574 1.608 1.408 1.00 91.67 13 A 1 ATOM 104 C CG2 . THR A 1 13 ? 8.905 0.175 3.305 1.00 91.16 13 A 1 ATOM 105 N N . SER A 1 14 ? 10.175 4.401 1.816 1.00 96.33 14 A 1 ATOM 106 C CA . SER A 1 14 ? 10.935 5.341 0.975 1.00 94.63 14 A 1 ATOM 107 C C . SER A 1 14 ? 11.789 6.273 1.824 1.00 91.98 14 A 1 ATOM 108 O O . SER A 1 14 ? 11.660 7.506 1.701 1.00 86.21 14 A 1 ATOM 109 C CB . SER A 1 14 ? 9.985 6.151 0.101 1.00 91.16 14 A 1 ATOM 110 O OG . SER A 1 14 ? 9.206 5.306 -0.711 1.00 82.29 14 A 1 ATOM 111 O OXT . SER A 1 14 ? 12.612 5.779 2.622 1.00 83.41 14 A 1 #