# 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_spkb27534 # _entry.id spkb27534 # 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 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" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 ALA 2 1 n TYR 3 1 n LYS 4 1 n LEU 5 1 n ILE 6 1 n LEU 7 1 n ALA 8 1 n ALA 9 1 n PHE 10 1 n ALA 11 1 n ALA 12 1 n THR 13 1 n ALA 14 1 n LEU 15 1 n ALA 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 @ 2025-07-11 10:27:50)" _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 94.78 _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 81.69 1 1 A ALA 2 2 94.49 1 2 A TYR 3 2 93.97 1 3 A LYS 4 2 94.37 1 4 A LEU 5 2 96.58 1 5 A ILE 6 2 96.93 1 6 A LEU 7 2 95.97 1 7 A ALA 8 2 97.81 1 8 A ALA 9 2 98.22 1 9 A PHE 10 2 95.84 1 10 A ALA 11 2 98.04 1 11 A ALA 12 2 98.17 1 12 A THR 13 2 96.31 1 13 A ALA 14 2 97.37 1 14 A LEU 15 2 94.34 1 15 A ALA 16 2 91.59 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 ALA . 2 A 2 A 3 1 n TYR . 3 A 3 A 4 1 n LYS . 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 ALA . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n ALA . 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 ? -7.431 11.199 -2.267 1.00 86.07 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.306 10.299 -2.559 1.00 87.31 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.613 8.890 -2.077 1.00 88.00 1 A 1 ATOM 4 O O . MET A 1 1 ? -7.034 8.037 -2.842 1.00 86.06 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.032 10.810 -1.884 1.00 82.48 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.706 12.240 -2.272 1.00 78.26 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.489 12.431 -4.032 1.00 76.95 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.131 14.175 -4.103 1.00 68.40 1 A 1 ATOM 9 N N . ALA A 1 2 ? -6.389 8.666 -0.778 1.00 91.43 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -6.688 7.364 -0.181 1.00 95.12 2 A 1 ATOM 11 C C . ALA A 1 2 ? -5.890 6.235 -0.835 1.00 96.89 2 A 1 ATOM 12 O O . ALA A 1 2 ? -6.334 5.083 -0.866 1.00 95.91 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -8.186 7.082 -0.267 1.00 93.11 2 A 1 ATOM 14 N N . TYR A 1 3 ? -4.709 6.563 -1.338 1.00 95.17 3 A 1 ATOM 15 C CA . TYR A 1 3 ? -3.857 5.562 -1.975 1.00 96.53 3 A 1 ATOM 16 C C . TYR A 1 3 ? -3.239 4.634 -0.935 1.00 97.61 3 A 1 ATOM 17 O O . TYR A 1 3 ? -2.583 3.651 -1.285 1.00 97.04 3 A 1 ATOM 18 C CB . TYR A 1 3 ? -2.760 6.245 -2.796 1.00 95.92 3 A 1 ATOM 19 C CG . TYR A 1 3 ? -1.773 7.006 -1.940 1.00 94.04 3 A 1 ATOM 20 C CD1 . TYR A 1 3 ? -0.681 6.356 -1.371 1.00 93.11 3 A 1 ATOM 21 C CD2 . TYR A 1 3 ? -1.934 8.359 -1.707 1.00 92.67 3 A 1 ATOM 22 C CE1 . TYR A 1 3 ? 0.227 7.044 -0.587 1.00 91.35 3 A 1 ATOM 23 C CE2 . TYR A 1 3 ? -1.024 9.058 -0.916 1.00 91.13 3 A 1 ATOM 24 C CZ . TYR A 1 3 ? 0.051 8.390 -0.366 1.00 91.86 3 A 1 ATOM 25 O OH . TYR A 1 3 ? 0.950 9.075 0.413 1.00 91.22 3 A 1 ATOM 26 N N . LYS A 1 4 ? -3.433 4.947 0.331 1.00 97.40 4 A 1 ATOM 27 C CA . LYS A 1 4 ? -2.880 4.154 1.427 1.00 97.78 4 A 1 ATOM 28 C C . LYS A 1 4 ? -3.395 2.724 1.375 1.00 97.89 4 A 1 ATOM 29 O O . LYS A 1 4 ? -2.679 1.790 1.734 1.00 97.72 4 A 1 ATOM 30 C CB . LYS A 1 4 ? -3.251 4.792 2.766 1.00 97.59 4 A 1 ATOM 31 C CG . LYS A 1 4 ? -2.669 6.194 2.936 1.00 94.97 4 A 1 ATOM 32 C CD . LYS A 1 4 ? -1.170 6.168 3.056 1.00 92.12 4 A 1 ATOM 33 C CE . LYS A 1 4 ? -0.601 7.565 3.232 1.00 89.23 4 A 1 ATOM 34 N NZ . LYS A 1 4 ? -1.022 8.154 4.529 1.00 84.61 4 A 1 ATOM 35 N N . LEU A 1 5 ? -4.626 2.546 0.921 1.00 97.94 5 A 1 ATOM 36 C CA . LEU A 1 5 ? -5.217 1.215 0.811 1.00 97.88 5 A 1 ATOM 37 C C . LEU A 1 5 ? -4.473 0.390 -0.233 1.00 98.02 5 A 1 ATOM 38 O O . LEU A 1 5 ? -4.182 -0.786 -0.023 1.00 97.71 5 A 1 ATOM 39 C CB . LEU A 1 5 ? -6.693 1.331 0.431 1.00 97.73 5 A 1 ATOM 40 C CG . LEU A 1 5 ? -7.549 2.026 1.487 1.00 95.68 5 A 1 ATOM 41 C CD1 . LEU A 1 5 ? -8.957 2.244 0.957 1.00 93.84 5 A 1 ATOM 42 C CD2 . LEU A 1 5 ? -7.588 1.208 2.768 1.00 93.81 5 A 1 ATOM 43 N N . ILE A 1 6 ? -4.159 1.016 -1.350 1.00 97.95 6 A 1 ATOM 44 C CA . ILE A 1 6 ? -3.439 0.346 -2.426 1.00 97.78 6 A 1 ATOM 45 C C . ILE A 1 6 ? -2.011 0.047 -1.987 1.00 97.91 6 A 1 ATOM 46 O O . ILE A 1 6 ? -1.486 -1.046 -2.227 1.00 97.68 6 A 1 ATOM 47 C CB . ILE A 1 6 ? -3.438 1.211 -3.694 1.00 97.78 6 A 1 ATOM 48 C CG1 . ILE A 1 6 ? -4.882 1.473 -4.154 1.00 96.71 6 A 1 ATOM 49 C CG2 . ILE A 1 6 ? -2.650 0.516 -4.803 1.00 96.11 6 A 1 ATOM 50 C CD1 . ILE A 1 6 ? -4.964 2.500 -5.261 1.00 93.49 6 A 1 ATOM 51 N N . LEU A 1 7 ? -1.395 1.008 -1.329 1.00 97.78 7 A 1 ATOM 52 C CA . LEU A 1 7 ? -0.028 0.844 -0.853 1.00 97.59 7 A 1 ATOM 53 C C . LEU A 1 7 ? 0.050 -0.266 0.188 1.00 97.84 7 A 1 ATOM 54 O O . LEU A 1 7 ? 1.000 -1.050 0.201 1.00 97.91 7 A 1 ATOM 55 C CB . LEU A 1 7 ? 0.467 2.158 -0.252 1.00 97.37 7 A 1 ATOM 56 C CG . LEU A 1 7 ? 1.922 2.107 0.194 1.00 93.52 7 A 1 ATOM 57 C CD1 . LEU A 1 7 ? 2.843 1.877 -0.990 1.00 92.63 7 A 1 ATOM 58 C CD2 . LEU A 1 7 ? 2.290 3.396 0.913 1.00 93.09 7 A 1 ATOM 59 N N . ALA A 1 8 ? -0.946 -0.333 1.065 1.00 97.91 8 A 1 ATOM 60 C CA . ALA A 1 8 ? -0.988 -1.357 2.101 1.00 97.76 8 A 1 ATOM 61 C C . ALA A 1 8 ? -1.107 -2.745 1.483 1.00 98.09 8 A 1 ATOM 62 O O . ALA A 1 8 ? -0.454 -3.691 1.930 1.00 97.89 8 A 1 ATOM 63 C CB . ALA A 1 8 ? -2.162 -1.096 3.040 1.00 97.40 8 A 1 ATOM 64 N N . ALA A 1 9 ? -1.930 -2.867 0.462 1.00 98.18 9 A 1 ATOM 65 C CA . ALA A 1 9 ? -2.107 -4.142 -0.223 1.00 98.25 9 A 1 ATOM 66 C C . ALA A 1 9 ? -0.816 -4.568 -0.910 1.00 98.45 9 A 1 ATOM 67 O O . ALA A 1 9 ? -0.429 -5.737 -0.862 1.00 98.19 9 A 1 ATOM 68 C CB . ALA A 1 9 ? -3.237 -4.028 -1.236 1.00 98.04 9 A 1 ATOM 69 N N . PHE A 1 10 ? -0.135 -3.621 -1.527 1.00 97.92 10 A 1 ATOM 70 C CA . PHE A 1 10 ? 1.122 -3.900 -2.207 1.00 97.71 10 A 1 ATOM 71 C C . PHE A 1 10 ? 2.197 -4.299 -1.206 1.00 98.09 10 A 1 ATOM 72 O O . PHE A 1 10 ? 2.961 -5.237 -1.439 1.00 97.74 10 A 1 ATOM 73 C CB . PHE A 1 10 ? 1.570 -2.670 -2.991 1.00 97.20 10 A 1 ATOM 74 C CG . PHE A 1 10 ? 2.754 -2.958 -3.875 1.00 95.84 10 A 1 ATOM 75 C CD1 . PHE A 1 10 ? 2.579 -3.552 -5.112 1.00 94.18 10 A 1 ATOM 76 C CD2 . PHE A 1 10 ? 4.034 -2.636 -3.459 1.00 94.84 10 A 1 ATOM 77 C CE1 . PHE A 1 10 ? 3.667 -3.823 -5.928 1.00 93.57 10 A 1 ATOM 78 C CE2 . PHE A 1 10 ? 5.131 -2.910 -4.271 1.00 93.69 10 A 1 ATOM 79 C CZ . PHE A 1 10 ? 4.944 -3.504 -5.506 1.00 93.45 10 A 1 ATOM 80 N N . ALA A 1 11 ? 2.249 -3.595 -0.077 1.00 98.11 11 A 1 ATOM 81 C CA . ALA A 1 11 ? 3.228 -3.887 0.963 1.00 98.07 11 A 1 ATOM 82 C C . ALA A 1 11 ? 3.005 -5.278 1.537 1.00 98.28 11 A 1 ATOM 83 O O . ALA A 1 11 ? 3.961 -6.007 1.804 1.00 98.01 11 A 1 ATOM 84 C CB . ALA A 1 11 ? 3.137 -2.843 2.071 1.00 97.75 11 A 1 ATOM 85 N N . ALA A 1 12 ? 1.751 -5.654 1.728 1.00 98.37 12 A 1 ATOM 86 C CA . ALA A 1 12 ? 1.417 -6.973 2.250 1.00 98.27 12 A 1 ATOM 87 C C . ALA A 1 12 ? 1.875 -8.061 1.290 1.00 98.43 12 A 1 ATOM 88 O O . ALA A 1 12 ? 2.395 -9.095 1.710 1.00 97.96 12 A 1 ATOM 89 C CB . ALA A 1 12 ? -0.083 -7.071 2.486 1.00 97.80 12 A 1 ATOM 90 N N . THR A 1 13 ? 1.696 -7.832 0.005 1.00 98.03 13 A 1 ATOM 91 C CA . THR A 1 13 ? 2.111 -8.794 -1.014 1.00 97.78 13 A 1 ATOM 92 C C . THR A 1 13 ? 3.628 -8.877 -1.092 1.00 98.03 13 A 1 ATOM 93 O O . THR A 1 13 ? 4.187 -9.958 -1.273 1.00 97.23 13 A 1 ATOM 94 C CB . THR A 1 13 ? 1.562 -8.405 -2.384 1.00 96.75 13 A 1 ATOM 95 O OG1 . THR A 1 13 ? 0.142 -8.289 -2.308 1.00 93.39 13 A 1 ATOM 96 C CG2 . THR A 1 13 ? 1.920 -9.453 -3.417 1.00 92.97 13 A 1 ATOM 97 N N . ALA A 1 14 ? 4.299 -7.749 -0.939 1.00 97.66 14 A 1 ATOM 98 C CA . ALA A 1 14 ? 5.756 -7.706 -0.992 1.00 97.51 14 A 1 ATOM 99 C C . ALA A 1 14 ? 6.371 -8.468 0.178 1.00 97.84 14 A 1 ATOM 100 O O . ALA A 1 14 ? 7.408 -9.115 0.031 1.00 97.10 14 A 1 ATOM 101 C CB . ALA A 1 14 ? 6.236 -6.260 -0.978 1.00 96.73 14 A 1 ATOM 102 N N . LEU A 1 15 ? 5.737 -8.387 1.331 1.00 97.40 15 A 1 ATOM 103 C CA . LEU A 1 15 ? 6.219 -9.079 2.520 1.00 97.05 15 A 1 ATOM 104 C C . LEU A 1 15 ? 5.919 -10.565 2.449 1.00 97.27 15 A 1 ATOM 105 O O . LEU A 1 15 ? 6.686 -11.388 2.957 1.00 96.30 15 A 1 ATOM 106 C CB . LEU A 1 15 ? 5.573 -8.473 3.761 1.00 96.06 15 A 1 ATOM 107 C CG . LEU A 1 15 ? 6.039 -7.048 4.058 1.00 92.47 15 A 1 ATOM 108 C CD1 . LEU A 1 15 ? 5.195 -6.433 5.159 1.00 89.81 15 A 1 ATOM 109 C CD2 . LEU A 1 15 ? 7.508 -7.046 4.465 1.00 88.38 15 A 1 ATOM 110 N N . ALA A 1 16 ? 4.803 -10.902 1.840 1.00 95.78 16 A 1 ATOM 111 C CA . ALA A 1 16 ? 4.385 -12.295 1.705 1.00 94.34 16 A 1 ATOM 112 C C . ALA A 1 16 ? 5.027 -12.918 0.479 1.00 93.67 16 A 1 ATOM 113 O O . ALA A 1 16 ? 5.248 -14.149 0.477 1.00 90.42 16 A 1 ATOM 114 C CB . ALA A 1 16 ? 2.866 -12.387 1.618 1.00 91.31 16 A 1 ATOM 115 O OXT . ALA A 1 16 ? 5.287 -12.194 -0.488 1.00 84.03 16 A 1 #