# 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_spkb38917 # _entry.id spkb38917 # 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" "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 ILE 2 1 n LEU 3 1 n VAL 4 1 n VAL 5 1 n THR 6 1 n LEU 7 1 n ALA 8 1 n CYS 9 1 n LEU 10 1 n ILE 11 1 n ALA 12 1 n VAL 13 1 n VAL 14 1 n CYS 15 1 n CYS 16 # _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 @ 2025-07-08 15:56:19)" _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 94.95 _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 86.15 1 1 A ILE 2 2 89.99 1 2 A LEU 3 2 94.16 1 3 A VAL 4 2 95.79 1 4 A VAL 5 2 96.51 1 5 A THR 6 2 95.23 1 6 A LEU 7 2 95.76 1 7 A ALA 8 2 97.77 1 8 A CYS 9 2 97.46 1 9 A LEU 10 2 96.09 1 10 A ILE 11 2 96.53 1 11 A ALA 12 2 98.24 1 12 A VAL 13 2 97.37 1 13 A VAL 14 2 96.98 1 14 A CYS 15 2 96.82 1 15 A CYS 16 2 92.30 1 16 # _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 LEU . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n CYS . 15 A 15 A 16 1 n CYS . 16 A 16 # _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 ? -4.156 9.919 7.023 1.00 91.55 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.773 8.895 8.022 1.00 92.11 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.905 7.814 7.383 1.00 92.50 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.819 7.724 6.162 1.00 90.21 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.034 8.250 8.614 1.00 88.02 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.744 9.178 9.588 1.00 82.29 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.056 8.331 10.475 1.00 80.67 1 A 1 ATOM 8 C CE . MET A 1 1 ? -7.432 9.566 11.723 1.00 71.84 1 A 1 ATOM 9 N N . ILE A 1 2 ? -2.278 6.994 8.224 1.00 89.60 2 A 1 ATOM 10 C CA . ILE A 1 2 ? -1.413 5.917 7.746 1.00 93.48 2 A 1 ATOM 11 C C . ILE A 1 2 ? -2.226 4.736 7.208 1.00 95.71 2 A 1 ATOM 12 O O . ILE A 1 2 ? -1.700 3.897 6.468 1.00 94.86 2 A 1 ATOM 13 C CB . ILE A 1 2 ? -0.474 5.431 8.867 1.00 92.69 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? -1.270 4.993 10.099 1.00 87.27 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? 0.533 6.526 9.224 1.00 86.49 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? -0.455 4.148 11.057 1.00 79.79 2 A 1 ATOM 17 N N . LEU A 1 3 ? -3.485 4.672 7.586 1.00 96.60 3 A 1 ATOM 18 C CA . LEU A 1 3 ? -4.366 3.589 7.139 1.00 97.02 3 A 1 ATOM 19 C C . LEU A 1 3 ? -4.481 3.580 5.619 1.00 97.73 3 A 1 ATOM 20 O O . LEU A 1 3 ? -4.437 2.527 4.984 1.00 97.25 3 A 1 ATOM 21 C CB . LEU A 1 3 ? -5.752 3.751 7.779 1.00 96.54 3 A 1 ATOM 22 C CG . LEU A 1 3 ? -5.827 3.211 9.210 1.00 91.07 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? -7.030 3.804 9.936 1.00 89.08 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? -5.931 1.691 9.192 1.00 88.01 3 A 1 ATOM 25 N N . VAL A 1 4 ? -4.619 4.749 5.040 1.00 96.90 4 A 1 ATOM 26 C CA . VAL A 1 4 ? -4.729 4.880 3.587 1.00 97.23 4 A 1 ATOM 27 C C . VAL A 1 4 ? -3.409 4.509 2.921 1.00 97.61 4 A 1 ATOM 28 O O . VAL A 1 4 ? -3.388 3.875 1.863 1.00 97.19 4 A 1 ATOM 29 C CB . VAL A 1 4 ? -5.137 6.309 3.197 1.00 96.41 4 A 1 ATOM 30 C CG1 . VAL A 1 4 ? -5.317 6.422 1.690 1.00 92.44 4 A 1 ATOM 31 C CG2 . VAL A 1 4 ? -6.433 6.702 3.904 1.00 92.74 4 A 1 ATOM 32 N N . VAL A 1 5 ? -2.317 4.902 3.544 1.00 97.52 5 A 1 ATOM 33 C CA . VAL A 1 5 ? -0.983 4.618 3.013 1.00 97.46 5 A 1 ATOM 34 C C . VAL A 1 5 ? -0.712 3.118 3.033 1.00 97.80 5 A 1 ATOM 35 O O . VAL A 1 5 ? -0.178 2.560 2.070 1.00 97.41 5 A 1 ATOM 36 C CB . VAL A 1 5 ? 0.094 5.357 3.826 1.00 96.88 5 A 1 ATOM 37 C CG1 . VAL A 1 5 ? 1.479 5.077 3.263 1.00 94.05 5 A 1 ATOM 38 C CG2 . VAL A 1 5 ? -0.176 6.857 3.823 1.00 94.48 5 A 1 ATOM 39 N N . THR A 1 6 ? -1.082 2.481 4.119 1.00 96.77 6 A 1 ATOM 40 C CA . THR A 1 6 ? -0.870 1.042 4.270 1.00 96.64 6 A 1 ATOM 41 C C . THR A 1 6 ? -1.656 0.271 3.211 1.00 97.24 6 A 1 ATOM 42 O O . THR A 1 6 ? -1.134 -0.654 2.584 1.00 97.09 6 A 1 ATOM 43 C CB . THR A 1 6 ? -1.304 0.574 5.667 1.00 96.16 6 A 1 ATOM 44 O OG1 . THR A 1 6 ? -0.676 1.375 6.660 1.00 92.01 6 A 1 ATOM 45 C CG2 . THR A 1 6 ? -0.920 -0.880 5.892 1.00 90.68 6 A 1 ATOM 46 N N . LEU A 1 7 ? -2.900 0.659 3.015 1.00 97.51 7 A 1 ATOM 47 C CA . LEU A 1 7 ? -3.750 0.008 2.021 1.00 97.55 7 A 1 ATOM 48 C C . LEU A 1 7 ? -3.207 0.244 0.618 1.00 98.03 7 A 1 ATOM 49 O O . LEU A 1 7 ? -3.200 -0.666 -0.214 1.00 97.94 7 A 1 ATOM 50 C CB . LEU A 1 7 ? -5.177 0.550 2.130 1.00 97.24 7 A 1 ATOM 51 C CG . LEU A 1 7 ? -5.945 -0.005 3.333 1.00 93.77 7 A 1 ATOM 52 C CD1 . LEU A 1 7 ? -7.124 0.891 3.674 1.00 92.05 7 A 1 ATOM 53 C CD2 . LEU A 1 7 ? -6.433 -1.420 3.031 1.00 92.00 7 A 1 ATOM 54 N N . ALA A 1 8 ? -2.766 1.457 0.365 1.00 97.79 8 A 1 ATOM 55 C CA . ALA A 1 8 ? -2.218 1.812 -0.939 1.00 97.83 8 A 1 ATOM 56 C C . ALA A 1 8 ? -0.960 1.003 -1.240 1.00 98.08 8 A 1 ATOM 57 O O . ALA A 1 8 ? -0.761 0.548 -2.367 1.00 97.70 8 A 1 ATOM 58 C CB . ALA A 1 8 ? -1.909 3.302 -0.975 1.00 97.47 8 A 1 ATOM 59 N N . CYS A 1 9 ? -0.123 0.814 -0.227 1.00 97.89 9 A 1 ATOM 60 C CA . CYS A 1 9 ? 1.110 0.046 -0.384 1.00 97.95 9 A 1 ATOM 61 C C . CYS A 1 9 ? 0.803 -1.410 -0.710 1.00 98.11 9 A 1 ATOM 62 O O . CYS A 1 9 ? 1.461 -2.021 -1.549 1.00 97.48 9 A 1 ATOM 63 C CB . CYS A 1 9 ? 1.948 0.132 0.895 1.00 97.53 9 A 1 ATOM 64 S SG . CYS A 1 9 ? 2.862 1.688 1.031 1.00 95.82 9 A 1 ATOM 65 N N . LEU A 1 10 ? -0.206 -1.947 -0.029 1.00 97.38 10 A 1 ATOM 66 C CA . LEU A 1 10 ? -0.600 -3.337 -0.238 1.00 97.54 10 A 1 ATOM 67 C C . LEU A 1 10 ? -1.112 -3.538 -1.660 1.00 97.99 10 A 1 ATOM 68 O O . LEU A 1 10 ? -0.774 -4.520 -2.327 1.00 97.79 10 A 1 ATOM 69 C CB . LEU A 1 10 ? -1.673 -3.724 0.784 1.00 97.45 10 A 1 ATOM 70 C CG . LEU A 1 10 ? -1.530 -5.149 1.310 1.00 94.43 10 A 1 ATOM 71 C CD1 . LEU A 1 10 ? -2.224 -5.279 2.658 1.00 92.71 10 A 1 ATOM 72 C CD2 . LEU A 1 10 ? -2.098 -6.158 0.337 1.00 93.47 10 A 1 ATOM 73 N N . ILE A 1 11 ? -1.926 -2.610 -2.123 1.00 97.70 11 A 1 ATOM 74 C CA . ILE A 1 11 ? -2.478 -2.673 -3.473 1.00 97.45 11 A 1 ATOM 75 C C . ILE A 1 11 ? -1.362 -2.563 -4.505 1.00 97.60 11 A 1 ATOM 76 O O . ILE A 1 11 ? -1.382 -3.246 -5.534 1.00 97.28 11 A 1 ATOM 77 C CB . ILE A 1 11 ? -3.511 -1.555 -3.688 1.00 97.33 11 A 1 ATOM 78 C CG1 . ILE A 1 11 ? -4.712 -1.752 -2.755 1.00 96.15 11 A 1 ATOM 79 C CG2 . ILE A 1 11 ? -3.994 -1.549 -5.143 1.00 95.70 11 A 1 ATOM 80 C CD1 . ILE A 1 11 ? -5.520 -0.487 -2.556 1.00 92.99 11 A 1 ATOM 81 N N . ALA A 1 12 ? -0.394 -1.706 -4.224 1.00 98.40 12 A 1 ATOM 82 C CA . ALA A 1 12 ? 0.732 -1.502 -5.131 1.00 98.36 12 A 1 ATOM 83 C C . ALA A 1 12 ? 1.528 -2.792 -5.311 1.00 98.48 12 A 1 ATOM 84 O O . ALA A 1 12 ? 1.955 -3.111 -6.421 1.00 97.96 12 A 1 ATOM 85 C CB . ALA A 1 12 ? 1.633 -0.395 -4.596 1.00 98.02 12 A 1 ATOM 86 N N . VAL A 1 13 ? 1.709 -3.544 -4.226 1.00 98.24 13 A 1 ATOM 87 C CA . VAL A 1 13 ? 2.452 -4.803 -4.270 1.00 98.07 13 A 1 ATOM 88 C C . VAL A 1 13 ? 1.692 -5.845 -5.083 1.00 98.26 13 A 1 ATOM 89 O O . VAL A 1 13 ? 2.281 -6.563 -5.896 1.00 97.68 13 A 1 ATOM 90 C CB . VAL A 1 13 ? 2.715 -5.333 -2.849 1.00 97.59 13 A 1 ATOM 91 C CG1 . VAL A 1 13 ? 3.415 -6.686 -2.901 1.00 95.79 13 A 1 ATOM 92 C CG2 . VAL A 1 13 ? 3.565 -4.344 -2.068 1.00 95.93 13 A 1 ATOM 93 N N . VAL A 1 14 ? 0.396 -5.939 -4.855 1.00 97.99 14 A 1 ATOM 94 C CA . VAL A 1 14 ? -0.440 -6.905 -5.567 1.00 97.90 14 A 1 ATOM 95 C C . VAL A 1 14 ? -0.546 -6.553 -7.046 1.00 98.03 14 A 1 ATOM 96 O O . VAL A 1 14 ? -0.522 -7.438 -7.906 1.00 97.39 14 A 1 ATOM 97 C CB . VAL A 1 14 ? -1.844 -6.972 -4.944 1.00 97.37 14 A 1 ATOM 98 C CG1 . VAL A 1 14 ? -2.727 -7.949 -5.714 1.00 95.03 14 A 1 ATOM 99 C CG2 . VAL A 1 14 ? -1.758 -7.395 -3.488 1.00 95.17 14 A 1 ATOM 100 N N . CYS A 1 15 ? -0.677 -5.281 -7.342 1.00 97.40 15 A 1 ATOM 101 C CA . CYS A 1 15 ? -0.792 -4.813 -8.722 1.00 97.61 15 A 1 ATOM 102 C C . CYS A 1 15 ? 0.498 -5.033 -9.506 1.00 97.79 15 A 1 ATOM 103 O O . CYS A 1 15 ? 0.466 -5.254 -10.714 1.00 96.92 15 A 1 ATOM 104 C CB . CYS A 1 15 ? -1.166 -3.329 -8.744 1.00 96.78 15 A 1 ATOM 105 S SG . CYS A 1 15 ? -2.907 -3.058 -8.335 1.00 94.41 15 A 1 ATOM 106 N N . CYS A 1 16 ? 1.628 -4.961 -8.807 1.00 96.06 16 A 1 ATOM 107 C CA . CYS A 1 16 ? 2.930 -5.149 -9.443 1.00 95.05 16 A 1 ATOM 108 C C . CYS A 1 16 ? 3.162 -6.603 -9.879 1.00 94.52 16 A 1 ATOM 109 O O . CYS A 1 16 ? 2.227 -7.412 -9.842 1.00 92.90 16 A 1 ATOM 110 C CB . CYS A 1 16 ? 4.037 -4.682 -8.491 1.00 92.36 16 A 1 ATOM 111 S SG . CYS A 1 16 ? 4.344 -2.901 -8.586 1.00 88.52 16 A 1 ATOM 112 O OXT . CYS A 1 16 ? 4.278 -6.952 -10.283 1.00 86.69 16 A 1 #