# 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_spkb36941 # _entry.id spkb36941 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)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 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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)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 GLN 2 1 n PHE 3 1 n GLY 4 1 n VAL 5 1 n PRO 6 1 n LEU 7 1 n LEU 8 1 n VAL 9 1 n LEU 10 1 n CYS 11 1 n LEU 12 1 n ALA 13 1 n LEU 14 1 n GLY 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 @ 2025-07-02 23:38:01)" _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 94.12 _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 84.78 1 1 A GLN 2 2 85.97 1 2 A PHE 3 2 91.18 1 3 A GLY 4 2 96.30 1 4 A VAL 5 2 96.22 1 5 A PRO 6 2 96.87 1 6 A LEU 7 2 96.25 1 7 A LEU 8 2 95.99 1 8 A VAL 9 2 97.50 1 9 A LEU 10 2 96.28 1 10 A CYS 11 2 97.47 1 11 A LEU 12 2 96.85 1 12 A ALA 13 2 98.44 1 13 A LEU 14 2 96.67 1 14 A GLY 15 2 90.27 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 GLN . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n GLY . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n PRO . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n CYS . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n GLY . 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 ? -5.039 8.951 -3.398 1.00 90.50 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.326 7.693 -3.106 1.00 90.45 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.571 7.781 -1.781 1.00 91.60 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.391 7.462 -1.704 1.00 89.47 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.328 7.398 -4.227 1.00 87.57 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.996 7.253 -5.567 1.00 82.52 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.809 6.818 -6.863 1.00 77.86 1 A 1 ATOM 8 C CE . MET A 1 1 ? -2.778 8.327 -7.793 1.00 68.25 1 A 1 ATOM 9 N N . GLN A 1 2 ? -4.250 8.243 -0.762 1.00 91.54 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -3.624 8.389 0.560 1.00 93.75 2 A 1 ATOM 11 C C . GLN A 1 2 ? -3.636 7.068 1.329 1.00 94.68 2 A 1 ATOM 12 O O . GLN A 1 2 ? -2.780 6.828 2.170 1.00 91.82 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -4.363 9.462 1.358 1.00 90.95 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -3.756 10.834 1.153 1.00 82.88 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -4.371 11.861 2.078 1.00 80.20 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -5.464 11.670 2.598 1.00 75.52 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -3.688 12.964 2.302 1.00 72.40 2 A 1 ATOM 18 N N . PHE A 1 3 ? -4.601 6.223 1.040 1.00 94.77 3 A 1 ATOM 19 C CA . PHE A 1 3 ? -4.720 4.937 1.730 1.00 95.38 3 A 1 ATOM 20 C C . PHE A 1 3 ? -4.282 3.783 0.833 1.00 96.53 3 A 1 ATOM 21 O O . PHE A 1 3 ? -3.995 2.685 1.309 1.00 95.48 3 A 1 ATOM 22 C CB . PHE A 1 3 ? -6.172 4.720 2.170 1.00 94.21 3 A 1 ATOM 23 C CG . PHE A 1 3 ? -6.933 6.014 2.352 1.00 91.12 3 A 1 ATOM 24 C CD1 . PHE A 1 3 ? -6.650 6.835 3.432 1.00 88.39 3 A 1 ATOM 25 C CD2 . PHE A 1 3 ? -7.910 6.397 1.453 1.00 87.27 3 A 1 ATOM 26 C CE1 . PHE A 1 3 ? -7.337 8.025 3.622 1.00 87.27 3 A 1 ATOM 27 C CE2 . PHE A 1 3 ? -8.605 7.588 1.628 1.00 86.26 3 A 1 ATOM 28 C CZ . PHE A 1 3 ? -8.319 8.404 2.715 1.00 86.28 3 A 1 ATOM 29 N N . GLY A 1 4 ? -4.227 4.024 -0.443 1.00 95.42 4 A 1 ATOM 30 C CA . GLY A 1 4 ? -3.834 2.986 -1.399 1.00 96.26 4 A 1 ATOM 31 C C . GLY A 1 4 ? -2.339 2.729 -1.399 1.00 97.02 4 A 1 ATOM 32 O O . GLY A 1 4 ? -1.883 1.643 -1.753 1.00 96.51 4 A 1 ATOM 33 N N . VAL A 1 5 ? -1.567 3.725 -1.009 1.00 97.34 5 A 1 ATOM 34 C CA . VAL A 1 5 ? -0.102 3.603 -0.949 1.00 97.50 5 A 1 ATOM 35 C C . VAL A 1 5 ? 0.332 2.457 -0.026 1.00 97.86 5 A 1 ATOM 36 O O . VAL A 1 5 ? 1.082 1.571 -0.451 1.00 97.56 5 A 1 ATOM 37 C CB . VAL A 1 5 ? 0.521 4.934 -0.489 1.00 96.78 5 A 1 ATOM 38 C CG1 . VAL A 1 5 ? 2.012 4.781 -0.236 1.00 93.43 5 A 1 ATOM 39 C CG2 . VAL A 1 5 ? 0.278 6.010 -1.538 1.00 93.10 5 A 1 ATOM 40 N N . PRO A 1 6 ? -0.106 2.467 1.226 1.00 97.26 6 A 1 ATOM 41 C CA . PRO A 1 6 ? 0.284 1.395 2.157 1.00 97.46 6 A 1 ATOM 42 C C . PRO A 1 6 ? -0.249 0.036 1.722 1.00 97.77 6 A 1 ATOM 43 O O . PRO A 1 6 ? 0.381 -0.992 1.974 1.00 97.39 6 A 1 ATOM 44 C CB . PRO A 1 6 ? -0.341 1.830 3.488 1.00 96.68 6 A 1 ATOM 45 C CG . PRO A 1 6 ? -1.438 2.767 3.116 1.00 94.91 6 A 1 ATOM 46 C CD . PRO A 1 6 ? -0.978 3.458 1.867 1.00 96.63 6 A 1 ATOM 47 N N . LEU A 1 7 ? -1.396 0.024 1.069 1.00 97.50 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -1.999 -1.218 0.589 1.00 97.58 7 A 1 ATOM 49 C C . LEU A 1 7 ? -1.119 -1.853 -0.485 1.00 97.76 7 A 1 ATOM 50 O O . LEU A 1 7 ? -0.942 -3.069 -0.527 1.00 97.55 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -3.401 -0.930 0.027 1.00 97.39 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -4.536 -1.420 0.917 1.00 95.23 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -4.537 -2.935 0.993 1.00 93.46 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -4.435 -0.813 2.301 1.00 93.56 7 A 1 ATOM 55 N N . LEU A 1 8 ? -0.575 -1.015 -1.347 1.00 97.38 8 A 1 ATOM 56 C CA . LEU A 1 8 ? 0.298 -1.493 -2.421 1.00 97.42 8 A 1 ATOM 57 C C . LEU A 1 8 ? 1.556 -2.136 -1.843 1.00 97.81 8 A 1 ATOM 58 O O . LEU A 1 8 ? 2.005 -3.185 -2.307 1.00 97.77 8 A 1 ATOM 59 C CB . LEU A 1 8 ? 0.681 -0.320 -3.323 1.00 97.21 8 A 1 ATOM 60 C CG . LEU A 1 8 ? 1.142 -0.763 -4.703 1.00 94.20 8 A 1 ATOM 61 C CD1 . LEU A 1 8 ? 0.443 0.058 -5.780 1.00 92.81 8 A 1 ATOM 62 C CD2 . LEU A 1 8 ? 2.649 -0.615 -4.837 1.00 93.32 8 A 1 ATOM 63 N N . VAL A 1 9 ? 2.119 -1.507 -0.832 1.00 97.80 9 A 1 ATOM 64 C CA . VAL A 1 9 ? 3.328 -2.025 -0.180 1.00 97.92 9 A 1 ATOM 65 C C . VAL A 1 9 ? 3.035 -3.366 0.485 1.00 98.20 9 A 1 ATOM 66 O O . VAL A 1 9 ? 3.856 -4.286 0.443 1.00 98.12 9 A 1 ATOM 67 C CB . VAL A 1 9 ? 3.849 -1.026 0.867 1.00 97.54 9 A 1 ATOM 68 C CG1 . VAL A 1 9 ? 5.100 -1.555 1.551 1.00 96.50 9 A 1 ATOM 69 C CG2 . VAL A 1 9 ? 4.147 0.317 0.210 1.00 96.42 9 A 1 ATOM 70 N N . LEU A 1 10 ? 1.879 -3.467 1.104 1.00 97.67 10 A 1 ATOM 71 C CA . LEU A 1 10 ? 1.474 -4.703 1.773 1.00 97.56 10 A 1 ATOM 72 C C . LEU A 1 10 ? 1.365 -5.846 0.768 1.00 97.90 10 A 1 ATOM 73 O O . LEU A 1 10 ? 1.806 -6.965 1.035 1.00 97.85 10 A 1 ATOM 74 C CB . LEU A 1 10 ? 0.124 -4.493 2.462 1.00 97.27 10 A 1 ATOM 75 C CG . LEU A 1 10 ? -0.130 -5.507 3.569 1.00 94.92 10 A 1 ATOM 76 C CD1 . LEU A 1 10 ? -0.197 -4.806 4.921 1.00 93.25 10 A 1 ATOM 77 C CD2 . LEU A 1 10 ? -1.428 -6.260 3.313 1.00 93.80 10 A 1 ATOM 78 N N . CYS A 1 11 ? 0.783 -5.562 -0.379 1.00 97.74 11 A 1 ATOM 79 C CA . CYS A 1 11 ? 0.627 -6.571 -1.430 1.00 97.79 11 A 1 ATOM 80 C C . CYS A 1 11 ? 1.984 -7.008 -1.967 1.00 98.10 11 A 1 ATOM 81 O O . CYS A 1 11 ? 2.202 -8.180 -2.259 1.00 97.80 11 A 1 ATOM 82 C CB . CYS A 1 11 ? -0.221 -5.993 -2.564 1.00 97.40 11 A 1 ATOM 83 S SG . CYS A 1 11 ? -1.984 -6.072 -2.197 1.00 96.01 11 A 1 ATOM 84 N N . LEU A 1 12 ? 2.886 -6.060 -2.098 1.00 97.97 12 A 1 ATOM 85 C CA . LEU A 1 12 ? 4.231 -6.352 -2.597 1.00 97.96 12 A 1 ATOM 86 C C . LEU A 1 12 ? 4.982 -7.252 -1.623 1.00 98.30 12 A 1 ATOM 87 O O . LEU A 1 12 ? 5.681 -8.180 -2.034 1.00 98.05 12 A 1 ATOM 88 C CB . LEU A 1 12 ? 4.998 -5.041 -2.791 1.00 97.62 12 A 1 ATOM 89 C CG . LEU A 1 12 ? 6.206 -5.190 -3.706 1.00 96.06 12 A 1 ATOM 90 C CD1 . LEU A 1 12 ? 6.103 -4.226 -4.882 1.00 94.56 12 A 1 ATOM 91 C CD2 . LEU A 1 12 ? 7.491 -4.940 -2.942 1.00 94.32 12 A 1 ATOM 92 N N . ALA A 1 13 ? 4.853 -6.967 -0.332 1.00 98.50 13 A 1 ATOM 93 C CA . ALA A 1 13 ? 5.519 -7.761 0.699 1.00 98.50 13 A 1 ATOM 94 C C . ALA A 1 13 ? 4.962 -9.179 0.738 1.00 98.62 13 A 1 ATOM 95 O O . ALA A 1 13 ? 5.706 -10.141 0.935 1.00 98.33 13 A 1 ATOM 96 C CB . ALA A 1 13 ? 5.349 -7.087 2.056 1.00 98.26 13 A 1 ATOM 97 N N . LEU A 1 14 ? 3.658 -9.307 0.561 1.00 98.12 14 A 1 ATOM 98 C CA . LEU A 1 14 ? 2.998 -10.614 0.570 1.00 97.94 14 A 1 ATOM 99 C C . LEU A 1 14 ? 3.356 -11.406 -0.681 1.00 98.00 14 A 1 ATOM 100 O O . LEU A 1 14 ? 3.710 -12.585 -0.597 1.00 97.16 14 A 1 ATOM 101 C CB . LEU A 1 14 ? 1.483 -10.421 0.662 1.00 97.48 14 A 1 ATOM 102 C CG . LEU A 1 14 ? 0.799 -11.525 1.452 1.00 96.54 14 A 1 ATOM 103 C CD1 . LEU A 1 14 ? -0.217 -10.939 2.415 1.00 94.49 14 A 1 ATOM 104 C CD2 . LEU A 1 14 ? 0.120 -12.504 0.504 1.00 93.62 14 A 1 ATOM 105 N N . GLY A 1 15 ? 3.280 -10.733 -1.822 1.00 93.88 15 A 1 ATOM 106 C CA . GLY A 1 15 ? 3.596 -11.382 -3.102 1.00 92.32 15 A 1 ATOM 107 C C . GLY A 1 15 ? 2.504 -12.352 -3.511 1.00 90.04 15 A 1 ATOM 108 O O . GLY A 1 15 ? 2.770 -13.555 -3.579 1.00 86.27 15 A 1 ATOM 109 O OXT . GLY A 1 15 ? 1.387 -11.873 -3.781 1.00 88.82 15 A 1 #