# 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_spkb22785 # _entry.id spkb22785 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[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" "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 ILE 2 1 n ALA 3 1 n LEU 4 1 n LEU 5 1 n ILE 6 1 n LEU 7 1 n SER 8 1 n LEU 9 1 n ALA 10 1 n CYS 11 1 n SER 12 1 n VAL 13 1 n SER 14 1 n ALA 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 @ 2025-07-03 13:29:28)" _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 93.51 _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 85.77 1 1 A ILE 2 2 92.57 1 2 A ALA 3 2 97.20 1 3 A LEU 4 2 94.54 1 4 A LEU 5 2 94.34 1 5 A ILE 6 2 95.67 1 6 A LEU 7 2 95.57 1 7 A SER 8 2 95.66 1 8 A LEU 9 2 93.64 1 9 A ALA 10 2 97.38 1 10 A CYS 11 2 95.88 1 11 A SER 12 2 96.00 1 12 A VAL 13 2 93.59 1 13 A SER 14 2 91.32 1 14 A ALA 15 2 85.63 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 ILE . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n CYS . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n ALA . 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 ? -2.843 4.719 13.500 1.00 92.40 1 A 1 ATOM 2 C CA . MET A 1 1 ? -1.939 4.977 12.365 1.00 92.17 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.183 3.946 11.259 1.00 92.08 1 A 1 ATOM 4 O O . MET A 1 1 ? -1.442 2.976 11.124 1.00 90.47 1 A 1 ATOM 5 C CB . MET A 1 1 ? -0.480 4.904 12.829 1.00 87.15 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.149 5.959 13.869 1.00 81.53 1 A 1 ATOM 7 S SD . MET A 1 1 ? 1.376 5.572 14.740 1.00 79.45 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.456 6.944 15.885 1.00 70.92 1 A 1 ATOM 9 N N . ILE A 1 2 ? -3.226 4.163 10.484 1.00 93.49 2 A 1 ATOM 10 C CA . ILE A 1 2 ? -3.599 3.248 9.407 1.00 95.08 2 A 1 ATOM 11 C C . ILE A 1 2 ? -2.843 3.536 8.104 1.00 96.26 2 A 1 ATOM 12 O O . ILE A 1 2 ? -2.916 2.758 7.151 1.00 95.69 2 A 1 ATOM 13 C CB . ILE A 1 2 ? -5.110 3.329 9.148 1.00 94.25 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? -5.572 4.778 9.018 1.00 91.00 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? -5.868 2.612 10.260 1.00 89.85 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? -6.276 5.054 7.734 1.00 84.91 2 A 1 ATOM 17 N N . ALA A 1 3 ? -2.144 4.652 8.082 1.00 97.11 3 A 1 ATOM 18 C CA . ALA A 1 3 ? -1.382 5.042 6.896 1.00 97.26 3 A 1 ATOM 19 C C . ALA A 1 3 ? -0.362 3.972 6.506 1.00 97.68 3 A 1 ATOM 20 O O . ALA A 1 3 ? -0.114 3.741 5.322 1.00 97.16 3 A 1 ATOM 21 C CB . ALA A 1 3 ? -0.685 6.372 7.149 1.00 96.79 3 A 1 ATOM 22 N N . LEU A 1 4 ? 0.201 3.322 7.506 1.00 97.30 4 A 1 ATOM 23 C CA . LEU A 1 4 ? 1.190 2.270 7.270 1.00 97.19 4 A 1 ATOM 24 C C . LEU A 1 4 ? 0.573 1.097 6.516 1.00 97.47 4 A 1 ATOM 25 O O . LEU A 1 4 ? 1.175 0.557 5.586 1.00 97.12 4 A 1 ATOM 26 C CB . LEU A 1 4 ? 1.765 1.798 8.608 1.00 96.81 4 A 1 ATOM 27 C CG . LEU A 1 4 ? 2.819 2.730 9.201 1.00 91.74 4 A 1 ATOM 28 C CD1 . LEU A 1 4 ? 2.831 2.623 10.721 1.00 89.14 4 A 1 ATOM 29 C CD2 . LEU A 1 4 ? 4.195 2.388 8.648 1.00 89.58 4 A 1 ATOM 30 N N . LEU A 1 5 ? -0.636 0.711 6.904 1.00 96.75 5 A 1 ATOM 31 C CA . LEU A 1 5 ? -1.339 -0.396 6.262 1.00 96.78 5 A 1 ATOM 32 C C . LEU A 1 5 ? -1.702 -0.040 4.825 1.00 97.49 5 A 1 ATOM 33 O O . LEU A 1 5 ? -1.636 -0.883 3.930 1.00 97.47 5 A 1 ATOM 34 C CB . LEU A 1 5 ? -2.598 -0.751 7.054 1.00 96.73 5 A 1 ATOM 35 C CG . LEU A 1 5 ? -2.325 -1.271 8.461 1.00 90.89 5 A 1 ATOM 36 C CD1 . LEU A 1 5 ? -2.434 -0.149 9.480 1.00 88.73 5 A 1 ATOM 37 C CD2 . LEU A 1 5 ? -3.289 -2.396 8.811 1.00 89.87 5 A 1 ATOM 38 N N . ILE A 1 6 ? -2.087 1.196 4.619 1.00 96.58 6 A 1 ATOM 39 C CA . ILE A 1 6 ? -2.448 1.670 3.288 1.00 96.95 6 A 1 ATOM 40 C C . ILE A 1 6 ? -1.253 1.574 2.344 1.00 97.37 6 A 1 ATOM 41 O O . ILE A 1 6 ? -1.379 1.137 1.198 1.00 97.26 6 A 1 ATOM 42 C CB . ILE A 1 6 ? -2.957 3.124 3.345 1.00 97.02 6 A 1 ATOM 43 C CG1 . ILE A 1 6 ? -4.145 3.246 4.304 1.00 95.33 6 A 1 ATOM 44 C CG2 . ILE A 1 6 ? -3.353 3.595 1.941 1.00 94.70 6 A 1 ATOM 45 C CD1 . ILE A 1 6 ? -5.307 2.343 3.929 1.00 90.12 6 A 1 ATOM 46 N N . LEU A 1 7 ? -0.110 1.993 2.831 1.00 97.41 7 A 1 ATOM 47 C CA . LEU A 1 7 ? 1.114 1.954 2.035 1.00 97.12 7 A 1 ATOM 48 C C . LEU A 1 7 ? 1.496 0.520 1.688 1.00 97.65 7 A 1 ATOM 49 O O . LEU A 1 7 ? 1.936 0.230 0.574 1.00 97.65 7 A 1 ATOM 50 C CB . LEU A 1 7 ? 2.259 2.637 2.796 1.00 96.82 7 A 1 ATOM 51 C CG . LEU A 1 7 ? 2.690 3.993 2.232 1.00 93.68 7 A 1 ATOM 52 C CD1 . LEU A 1 7 ? 3.202 3.847 0.810 1.00 91.70 7 A 1 ATOM 53 C CD2 . LEU A 1 7 ? 1.527 4.971 2.288 1.00 92.52 7 A 1 ATOM 54 N N . SER A 1 8 ? 1.310 -0.366 2.642 1.00 96.95 8 A 1 ATOM 55 C CA . SER A 1 8 ? 1.651 -1.771 2.462 1.00 96.93 8 A 1 ATOM 56 C C . SER A 1 8 ? 0.772 -2.426 1.396 1.00 97.28 8 A 1 ATOM 57 O O . SER A 1 8 ? 1.278 -3.060 0.472 1.00 96.72 8 A 1 ATOM 58 C CB . SER A 1 8 ? 1.510 -2.511 3.792 1.00 96.42 8 A 1 ATOM 59 O OG . SER A 1 8 ? 2.156 -3.758 3.726 1.00 89.65 8 A 1 ATOM 60 N N . LEU A 1 9 ? -0.546 -2.260 1.511 1.00 96.53 9 A 1 ATOM 61 C CA . LEU A 1 9 ? -1.471 -2.866 0.554 1.00 96.49 9 A 1 ATOM 62 C C . LEU A 1 9 ? -1.393 -2.179 -0.806 1.00 97.11 9 A 1 ATOM 63 O O . LEU A 1 9 ? -1.506 -2.832 -1.846 1.00 96.59 9 A 1 ATOM 64 C CB . LEU A 1 9 ? -2.903 -2.817 1.108 1.00 96.00 9 A 1 ATOM 65 C CG . LEU A 1 9 ? -3.501 -1.420 1.233 1.00 90.36 9 A 1 ATOM 66 C CD1 . LEU A 1 9 ? -4.323 -1.074 -0.004 1.00 87.82 9 A 1 ATOM 67 C CD2 . LEU A 1 9 ? -4.376 -1.335 2.477 1.00 88.21 9 A 1 ATOM 68 N N . ALA A 1 10 ? -1.210 -0.868 -0.795 1.00 97.62 10 A 1 ATOM 69 C CA . ALA A 1 10 ? -1.113 -0.101 -2.034 1.00 97.55 10 A 1 ATOM 70 C C . ALA A 1 10 ? 0.129 -0.494 -2.822 1.00 97.73 10 A 1 ATOM 71 O O . ALA A 1 10 ? 0.097 -0.578 -4.048 1.00 97.04 10 A 1 ATOM 72 C CB . ALA A 1 10 ? -1.089 1.393 -1.726 1.00 96.95 10 A 1 ATOM 73 N N . CYS A 1 11 ? 1.213 -0.729 -2.117 1.00 97.25 11 A 1 ATOM 74 C CA . CYS A 1 11 ? 2.470 -1.121 -2.753 1.00 97.20 11 A 1 ATOM 75 C C . CYS A 1 11 ? 2.359 -2.515 -3.368 1.00 97.28 11 A 1 ATOM 76 O O . CYS A 1 11 ? 2.899 -2.778 -4.442 1.00 96.14 11 A 1 ATOM 77 C CB . CYS A 1 11 ? 3.607 -1.082 -1.729 1.00 96.04 11 A 1 ATOM 78 S SG . CYS A 1 11 ? 5.224 -1.305 -2.482 1.00 91.39 11 A 1 ATOM 79 N N . SER A 1 12 ? 1.643 -3.386 -2.692 1.00 97.56 12 A 1 ATOM 80 C CA . SER A 1 12 ? 1.465 -4.760 -3.150 1.00 97.63 12 A 1 ATOM 81 C C . SER A 1 12 ? 0.569 -4.826 -4.384 1.00 97.79 12 A 1 ATOM 82 O O . SER A 1 12 ? 0.879 -5.512 -5.354 1.00 96.43 12 A 1 ATOM 83 C CB . SER A 1 12 ? 0.876 -5.611 -2.030 1.00 96.70 12 A 1 ATOM 84 O OG . SER A 1 12 ? 1.158 -6.970 -2.255 1.00 89.89 12 A 1 ATOM 85 N N . VAL A 1 13 ? -0.546 -4.116 -4.343 1.00 96.55 13 A 1 ATOM 86 C CA . VAL A 1 13 ? -1.497 -4.107 -5.457 1.00 96.04 13 A 1 ATOM 87 C C . VAL A 1 13 ? -0.935 -3.372 -6.670 1.00 96.56 13 A 1 ATOM 88 O O . VAL A 1 13 ? -1.321 -3.649 -7.807 1.00 95.12 13 A 1 ATOM 89 C CB . VAL A 1 13 ? -2.833 -3.465 -5.033 1.00 93.85 13 A 1 ATOM 90 C CG1 . VAL A 1 13 ? -2.664 -1.964 -4.827 1.00 88.60 13 A 1 ATOM 91 C CG2 . VAL A 1 13 ? -3.911 -3.740 -6.060 1.00 88.40 13 A 1 ATOM 92 N N . SER A 1 14 ? -0.039 -2.437 -6.423 1.00 94.64 14 A 1 ATOM 93 C CA . SER A 1 14 ? 0.574 -1.658 -7.500 1.00 94.61 14 A 1 ATOM 94 C C . SER A 1 14 ? 1.421 -2.543 -8.409 1.00 94.55 14 A 1 ATOM 95 O O . SER A 1 14 ? 1.523 -2.309 -9.614 1.00 90.56 14 A 1 ATOM 96 C CB . SER A 1 14 ? 1.429 -0.533 -6.924 1.00 91.79 14 A 1 ATOM 97 O OG . SER A 1 14 ? 1.600 0.489 -7.870 1.00 81.76 14 A 1 ATOM 98 N N . ALA A 1 15 ? 2.033 -3.568 -7.832 1.00 92.68 15 A 1 ATOM 99 C CA . ALA A 1 15 ? 2.887 -4.488 -8.572 1.00 90.03 15 A 1 ATOM 100 C C . ALA A 1 15 ? 2.070 -5.580 -9.258 1.00 88.42 15 A 1 ATOM 101 O O . ALA A 1 15 ? 0.969 -5.899 -8.786 1.00 83.19 15 A 1 ATOM 102 C CB . ALA A 1 15 ? 3.916 -5.101 -7.631 1.00 84.29 15 A 1 ATOM 103 O OXT . ALA A 1 15 ? 2.542 -6.138 -10.258 1.00 75.15 15 A 1 #