# 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_spkb36572 # _entry.id spkb36572 # 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 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" # _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 ALA 4 1 n ILE 5 1 n PHE 6 1 n ILE 7 1 n PHE 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 @ 2025-07-06 11:54:47)" _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 96.11 _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 92.99 1 1 A ARG 2 2 92.25 1 2 A ILE 3 2 97.69 1 3 A ALA 4 2 98.80 1 4 A ILE 5 2 97.54 1 5 A PHE 6 2 96.96 1 6 A ILE 7 2 97.87 1 7 A PHE 8 2 96.36 1 8 A GLY 9 2 98.58 1 9 A ILE 10 2 97.69 1 10 A LEU 11 2 97.68 1 11 A LEU 12 2 96.72 1 12 A THR 13 2 96.15 1 13 A SER 14 2 90.96 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 ALA . 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 PHE . 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 ? -5.215 -4.637 9.311 1.00 96.94 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.836 -4.853 7.888 1.00 97.36 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.570 -4.066 7.566 1.00 97.59 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.415 -2.949 8.014 1.00 96.22 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.963 -4.361 7.000 1.00 95.58 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.198 -5.221 7.219 1.00 90.91 1 A 1 ATOM 7 S SD . MET A 1 1 ? -8.396 -4.937 5.925 1.00 89.37 1 A 1 ATOM 8 C CE . MET A 1 1 ? -9.667 -6.059 6.461 1.00 79.94 1 A 1 ATOM 9 N N . ARG A 1 2 ? -2.689 -4.663 6.798 1.00 97.86 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -1.423 -3.983 6.456 1.00 98.46 2 A 1 ATOM 11 C C . ARG A 1 2 ? -1.362 -3.634 4.969 1.00 98.67 2 A 1 ATOM 12 O O . ARG A 1 2 ? -0.438 -2.979 4.529 1.00 98.32 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -0.288 -4.926 6.831 1.00 97.93 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -0.324 -5.082 8.365 1.00 94.15 2 A 1 ATOM 15 C CD . ARG A 1 2 ? 0.955 -5.085 9.012 1.00 92.58 2 A 1 ATOM 16 N NE . ARG A 1 2 ? 1.194 -6.515 8.972 1.00 88.41 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? 1.634 -7.158 9.999 1.00 86.38 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? 2.090 -6.590 11.047 1.00 80.91 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? 1.635 -8.386 9.915 1.00 81.07 2 A 1 ATOM 20 N N . ILE A 1 3 ? -2.359 -4.044 4.211 1.00 98.64 3 A 1 ATOM 21 C CA . ILE A 1 3 ? -2.390 -3.728 2.774 1.00 98.67 3 A 1 ATOM 22 C C . ILE A 1 3 ? -2.526 -2.216 2.586 1.00 98.77 3 A 1 ATOM 23 O O . ILE A 1 3 ? -1.963 -1.639 1.662 1.00 98.67 3 A 1 ATOM 24 C CB . ILE A 1 3 ? -3.571 -4.446 2.124 1.00 98.51 3 A 1 ATOM 25 C CG1 . ILE A 1 3 ? -3.426 -5.957 2.311 1.00 97.22 3 A 1 ATOM 26 C CG2 . ILE A 1 3 ? -3.599 -4.110 0.627 1.00 96.98 3 A 1 ATOM 27 C CD1 . ILE A 1 3 ? -4.736 -6.665 1.981 1.00 94.09 3 A 1 ATOM 28 N N . ALA A 1 4 ? -3.280 -1.577 3.459 1.00 98.81 4 A 1 ATOM 29 C CA . ALA A 1 4 ? -3.477 -0.124 3.379 1.00 98.84 4 A 1 ATOM 30 C C . ALA A 1 4 ? -2.150 0.604 3.592 1.00 98.87 4 A 1 ATOM 31 O O . ALA A 1 4 ? -1.900 1.646 3.004 1.00 98.76 4 A 1 ATOM 32 C CB . ALA A 1 4 ? -4.485 0.294 4.439 1.00 98.73 4 A 1 ATOM 33 N N . ILE A 1 5 ? -1.309 0.044 4.423 1.00 98.78 5 A 1 ATOM 34 C CA . ILE A 1 5 ? 0.003 0.646 4.700 1.00 98.77 5 A 1 ATOM 35 C C . ILE A 1 5 ? 0.861 0.611 3.437 1.00 98.80 5 A 1 ATOM 36 O O . ILE A 1 5 ? 1.640 1.524 3.177 1.00 98.70 5 A 1 ATOM 37 C CB . ILE A 1 5 ? 0.693 -0.128 5.827 1.00 98.66 5 A 1 ATOM 38 C CG1 . ILE A 1 5 ? -0.190 -0.100 7.078 1.00 97.28 5 A 1 ATOM 39 C CG2 . ILE A 1 5 ? 2.050 0.515 6.132 1.00 96.90 5 A 1 ATOM 40 C CD1 . ILE A 1 5 ? 0.313 -1.074 8.124 1.00 92.42 5 A 1 ATOM 41 N N . PHE A 1 6 ? 0.713 -0.449 2.663 1.00 98.77 6 A 1 ATOM 42 C CA . PHE A 1 6 ? 1.479 -0.588 1.416 1.00 98.75 6 A 1 ATOM 43 C C . PHE A 1 6 ? 1.108 0.538 0.456 1.00 98.81 6 A 1 ATOM 44 O O . PHE A 1 6 ? 1.969 1.153 -0.163 1.00 98.69 6 A 1 ATOM 45 C CB . PHE A 1 6 ? 1.135 -1.933 0.783 1.00 98.60 6 A 1 ATOM 46 C CG . PHE A 1 6 ? 2.254 -2.935 0.958 1.00 97.41 6 A 1 ATOM 47 C CD1 . PHE A 1 6 ? 3.079 -2.895 2.068 1.00 95.43 6 A 1 ATOM 48 C CD2 . PHE A 1 6 ? 2.456 -3.922 -0.001 1.00 95.92 6 A 1 ATOM 49 C CE1 . PHE A 1 6 ? 4.100 -3.814 2.220 1.00 94.70 6 A 1 ATOM 50 C CE2 . PHE A 1 6 ? 3.472 -4.853 0.148 1.00 94.81 6 A 1 ATOM 51 C CZ . PHE A 1 6 ? 4.297 -4.798 1.256 1.00 94.67 6 A 1 ATOM 52 N N . ILE A 1 7 ? -0.180 0.804 0.346 1.00 98.80 7 A 1 ATOM 53 C CA . ILE A 1 7 ? -0.656 1.866 -0.547 1.00 98.79 7 A 1 ATOM 54 C C . ILE A 1 7 ? -0.222 3.229 -0.010 1.00 98.81 7 A 1 ATOM 55 O O . ILE A 1 7 ? 0.128 4.126 -0.773 1.00 98.74 7 A 1 ATOM 56 C CB . ILE A 1 7 ? -2.187 1.798 -0.649 1.00 98.70 7 A 1 ATOM 57 C CG1 . ILE A 1 7 ? -2.611 0.428 -1.187 1.00 97.60 7 A 1 ATOM 58 C CG2 . ILE A 1 7 ? -2.691 2.903 -1.584 1.00 97.36 7 A 1 ATOM 59 C CD1 . ILE A 1 7 ? -4.080 0.160 -0.919 1.00 94.14 7 A 1 ATOM 60 N N . PHE A 1 8 ? -0.255 3.371 1.290 1.00 98.79 8 A 1 ATOM 61 C CA . PHE A 1 8 ? 0.145 4.632 1.927 1.00 98.72 8 A 1 ATOM 62 C C . PHE A 1 8 ? 1.606 4.941 1.609 1.00 98.76 8 A 1 ATOM 63 O O . PHE A 1 8 ? 1.975 6.088 1.389 1.00 98.52 8 A 1 ATOM 64 C CB . PHE A 1 8 ? -0.044 4.488 3.432 1.00 98.47 8 A 1 ATOM 65 C CG . PHE A 1 8 ? -0.457 5.797 4.048 1.00 96.81 8 A 1 ATOM 66 C CD1 . PHE A 1 8 ? -1.634 6.420 3.652 1.00 94.52 8 A 1 ATOM 67 C CD2 . PHE A 1 8 ? 0.330 6.389 5.024 1.00 94.82 8 A 1 ATOM 68 C CE1 . PHE A 1 8 ? -2.016 7.624 4.230 1.00 93.57 8 A 1 ATOM 69 C CE2 . PHE A 1 8 ? -0.048 7.595 5.609 1.00 93.21 8 A 1 ATOM 70 C CZ . PHE A 1 8 ? -1.223 8.213 5.210 1.00 93.80 8 A 1 ATOM 71 N N . GLY A 1 9 ? 2.419 3.905 1.582 1.00 98.60 9 A 1 ATOM 72 C CA . GLY A 1 9 ? 3.844 4.084 1.280 1.00 98.56 9 A 1 ATOM 73 C C . GLY A 1 9 ? 4.059 4.538 -0.151 1.00 98.68 9 A 1 ATOM 74 O O . GLY A 1 9 ? 4.905 5.380 -0.430 1.00 98.46 9 A 1 ATOM 75 N N . ILE A 1 10 ? 3.289 3.976 -1.067 1.00 98.78 10 A 1 ATOM 76 C CA . ILE A 1 10 ? 3.401 4.338 -2.489 1.00 98.73 10 A 1 ATOM 77 C C . ILE A 1 10 ? 2.931 5.773 -2.704 1.00 98.78 10 A 1 ATOM 78 O O . ILE A 1 10 ? 3.523 6.522 -3.476 1.00 98.60 10 A 1 ATOM 79 C CB . ILE A 1 10 ? 2.548 3.380 -3.329 1.00 98.51 10 A 1 ATOM 80 C CG1 . ILE A 1 10 ? 3.049 1.945 -3.142 1.00 97.22 10 A 1 ATOM 81 C CG2 . ILE A 1 10 ? 2.645 3.773 -4.809 1.00 97.09 10 A 1 ATOM 82 C CD1 . ILE A 1 10 ? 1.995 0.935 -3.565 1.00 93.81 10 A 1 ATOM 83 N N . LEU A 1 11 ? 1.860 6.143 -2.030 1.00 98.82 11 A 1 ATOM 84 C CA . LEU A 1 11 ? 1.317 7.499 -2.161 1.00 98.79 11 A 1 ATOM 85 C C . LEU A 1 11 ? 2.305 8.520 -1.605 1.00 98.81 11 A 1 ATOM 86 O O . LEU A 1 11 ? 2.442 9.616 -2.141 1.00 98.62 11 A 1 ATOM 87 C CB . LEU A 1 11 ? -0.003 7.581 -1.391 1.00 98.64 11 A 1 ATOM 88 C CG . LEU A 1 11 ? -0.777 8.848 -1.743 1.00 96.92 11 A 1 ATOM 89 C CD1 . LEU A 1 11 ? -1.498 8.662 -3.076 1.00 95.45 11 A 1 ATOM 90 C CD2 . LEU A 1 11 ? -1.798 9.153 -0.652 1.00 95.40 11 A 1 ATOM 91 N N . LEU A 1 12 ? 2.992 8.162 -0.553 1.00 98.63 12 A 1 ATOM 92 C CA . LEU A 1 12 ? 3.965 9.054 0.085 1.00 98.51 12 A 1 ATOM 93 C C . LEU A 1 12 ? 5.161 9.279 -0.837 1.00 98.49 12 A 1 ATOM 94 O O . LEU A 1 12 ? 5.708 10.373 -0.910 1.00 97.80 12 A 1 ATOM 95 C CB . LEU A 1 12 ? 4.416 8.412 1.404 1.00 98.11 12 A 1 ATOM 96 C CG . LEU A 1 12 ? 4.822 9.440 2.466 1.00 96.03 12 A 1 ATOM 97 C CD1 . LEU A 1 12 ? 6.018 10.258 2.001 1.00 93.66 12 A 1 ATOM 98 C CD2 . LEU A 1 12 ? 3.649 10.362 2.763 1.00 92.50 12 A 1 ATOM 99 N N . THR A 1 13 ? 5.575 8.243 -1.534 1.00 98.39 13 A 1 ATOM 100 C CA . THR A 1 13 ? 6.731 8.358 -2.438 1.00 98.11 13 A 1 ATOM 101 C C . THR A 1 13 ? 6.374 9.150 -3.693 1.00 97.88 13 A 1 ATOM 102 O O . THR A 1 13 ? 7.243 9.761 -4.305 1.00 95.69 13 A 1 ATOM 103 C CB . THR A 1 13 ? 7.194 6.961 -2.853 1.00 97.13 13 A 1 ATOM 104 O OG1 . THR A 1 13 ? 6.090 6.236 -3.371 1.00 93.14 13 A 1 ATOM 105 C CG2 . THR A 1 13 ? 7.751 6.215 -1.656 1.00 92.72 13 A 1 ATOM 106 N N . SER A 1 14 ? 5.125 9.124 -4.072 1.00 96.90 14 A 1 ATOM 107 C CA . SER A 1 14 ? 4.683 9.841 -5.282 1.00 95.35 14 A 1 ATOM 108 C C . SER A 1 14 ? 4.650 11.341 -5.016 1.00 93.14 14 A 1 ATOM 109 O O . SER A 1 14 ? 4.564 12.111 -5.982 1.00 88.61 14 A 1 ATOM 110 C CB . SER A 1 14 ? 3.290 9.340 -5.684 1.00 92.22 14 A 1 ATOM 111 O OG . SER A 1 14 ? 2.337 9.742 -4.742 1.00 84.90 14 A 1 ATOM 112 O OXT . SER A 1 14 ? 4.708 11.751 -3.869 1.00 85.60 14 A 1 #