# 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_spkb14782 # _entry.id spkb14782 # 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 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 LEU 2 1 n LEU 3 1 n LEU 4 1 n LEU 5 1 n VAL 6 1 n SER 7 1 n VAL 8 1 n VAL 9 1 n ALA 10 1 n ALA 11 1 n LEU 12 1 n ALA 13 1 n LEU 14 1 n ALA 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 @ 2025-07-03 23:54:09)" _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 96.07 _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 87.88 1 1 A LEU 2 2 95.73 1 2 A LEU 3 2 96.66 1 3 A LEU 4 2 96.75 1 4 A LEU 5 2 96.63 1 5 A VAL 6 2 97.72 1 6 A SER 7 2 97.05 1 7 A VAL 8 2 98.04 1 8 A VAL 9 2 97.81 1 9 A ALA 10 2 98.24 1 10 A ALA 11 2 98.34 1 11 A LEU 12 2 96.80 1 12 A ALA 13 2 98.26 1 13 A LEU 14 2 95.99 1 14 A ALA 15 2 97.62 1 15 A ALA 16 2 90.01 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 LEU . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n ALA . 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 ALA . 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 ? -12.043 -4.696 -0.566 1.00 92.51 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.132 -3.896 0.279 1.00 92.97 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.074 -3.212 -0.587 1.00 93.91 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.905 -3.592 -0.586 1.00 92.97 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.458 -4.799 1.308 1.00 88.50 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.471 -5.365 2.291 1.00 84.58 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.706 -6.489 3.465 1.00 83.18 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.112 -6.845 4.511 1.00 74.45 1 A 1 ATOM 9 N N . LEU A 1 2 ? -10.499 -2.212 -1.325 1.00 96.35 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -9.596 -1.479 -2.214 1.00 97.46 2 A 1 ATOM 11 C C . LEU A 1 2 ? -8.728 -0.498 -1.428 1.00 98.17 2 A 1 ATOM 12 O O . LEU A 1 2 ? -7.604 -0.195 -1.826 1.00 97.70 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -10.424 -0.730 -3.260 1.00 96.77 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -11.269 -1.659 -4.131 1.00 94.58 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -12.240 -0.848 -4.969 1.00 92.85 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -10.370 -2.496 -5.041 1.00 91.95 2 A 1 ATOM 17 N N . LEU A 1 3 ? -9.264 -0.002 -0.314 1.00 97.56 3 A 1 ATOM 18 C CA . LEU A 1 3 ? -8.530 0.959 0.516 1.00 97.96 3 A 1 ATOM 19 C C . LEU A 1 3 ? -7.231 0.343 1.033 1.00 98.30 3 A 1 ATOM 20 O O . LEU A 1 3 ? -6.201 1.012 1.114 1.00 97.90 3 A 1 ATOM 21 C CB . LEU A 1 3 ? -9.407 1.398 1.693 1.00 97.63 3 A 1 ATOM 22 C CG . LEU A 1 3 ? -10.630 2.208 1.266 1.00 95.89 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? -11.589 2.371 2.439 1.00 94.26 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? -10.201 3.582 0.756 1.00 93.82 3 A 1 ATOM 25 N N . LEU A 1 4 ? -7.282 -0.938 1.378 1.00 98.03 4 A 1 ATOM 26 C CA . LEU A 1 4 ? -6.100 -1.643 1.877 1.00 98.26 4 A 1 ATOM 27 C C . LEU A 1 4 ? -5.018 -1.699 0.799 1.00 98.46 4 A 1 ATOM 28 O O . LEU A 1 4 ? -3.835 -1.497 1.076 1.00 98.23 4 A 1 ATOM 29 C CB . LEU A 1 4 ? -6.484 -3.063 2.314 1.00 98.10 4 A 1 ATOM 30 C CG . LEU A 1 4 ? -6.360 -3.283 3.823 1.00 95.39 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? -7.420 -2.465 4.564 1.00 93.83 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? -6.513 -4.755 4.160 1.00 93.73 4 A 1 ATOM 33 N N . LEU A 1 5 ? -5.429 -1.959 -0.435 1.00 98.27 5 A 1 ATOM 34 C CA . LEU A 1 5 ? -4.495 -2.034 -1.558 1.00 98.34 5 A 1 ATOM 35 C C . LEU A 1 5 ? -3.813 -0.688 -1.775 1.00 98.50 5 A 1 ATOM 36 O O . LEU A 1 5 ? -2.622 -0.615 -2.073 1.00 98.33 5 A 1 ATOM 37 C CB . LEU A 1 5 ? -5.248 -2.459 -2.829 1.00 98.04 5 A 1 ATOM 38 C CG . LEU A 1 5 ? -5.180 -3.960 -3.112 1.00 94.90 5 A 1 ATOM 39 C CD1 . LEU A 1 5 ? -3.738 -4.372 -3.387 1.00 93.53 5 A 1 ATOM 40 C CD2 . LEU A 1 5 ? -5.730 -4.753 -1.941 1.00 93.14 5 A 1 ATOM 41 N N . VAL A 1 6 ? -4.582 0.373 -1.631 1.00 98.28 6 A 1 ATOM 42 C CA . VAL A 1 6 ? -4.052 1.726 -1.822 1.00 98.34 6 A 1 ATOM 43 C C . VAL A 1 6 ? -2.964 2.026 -0.791 1.00 98.49 6 A 1 ATOM 44 O O . VAL A 1 6 ? -1.926 2.608 -1.117 1.00 98.32 6 A 1 ATOM 45 C CB . VAL A 1 6 ? -5.183 2.767 -1.708 1.00 98.00 6 A 1 ATOM 46 C CG1 . VAL A 1 6 ? -4.620 4.178 -1.825 1.00 96.37 6 A 1 ATOM 47 C CG2 . VAL A 1 6 ? -6.224 2.529 -2.796 1.00 96.22 6 A 1 ATOM 48 N N . SER A 1 7 ? -3.205 1.632 0.447 1.00 98.18 7 A 1 ATOM 49 C CA . SER A 1 7 ? -2.239 1.884 1.517 1.00 98.27 7 A 1 ATOM 50 C C . SER A 1 7 ? -0.933 1.132 1.259 1.00 98.45 7 A 1 ATOM 51 O O . SER A 1 7 ? 0.155 1.656 1.495 1.00 98.12 7 A 1 ATOM 52 C CB . SER A 1 7 ? -2.828 1.462 2.865 1.00 97.83 7 A 1 ATOM 53 O OG . SER A 1 7 ? -2.873 0.064 2.981 1.00 91.48 7 A 1 ATOM 54 N N . VAL A 1 8 ? -1.044 -0.087 0.760 1.00 98.36 8 A 1 ATOM 55 C CA . VAL A 1 8 ? 0.134 -0.907 0.464 1.00 98.40 8 A 1 ATOM 56 C C . VAL A 1 8 ? 0.952 -0.276 -0.658 1.00 98.53 8 A 1 ATOM 57 O O . VAL A 1 8 ? 2.185 -0.227 -0.596 1.00 98.43 8 A 1 ATOM 58 C CB . VAL A 1 8 ? -0.281 -2.335 0.068 1.00 98.20 8 A 1 ATOM 59 C CG1 . VAL A 1 8 ? 0.942 -3.153 -0.335 1.00 97.23 8 A 1 ATOM 60 C CG2 . VAL A 1 8 ? -0.999 -3.013 1.227 1.00 97.13 8 A 1 ATOM 61 N N . VAL A 1 9 ? 0.272 0.206 -1.674 1.00 98.36 9 A 1 ATOM 62 C CA . VAL A 1 9 ? 0.947 0.837 -2.808 1.00 98.33 9 A 1 ATOM 63 C C . VAL A 1 9 ? 1.710 2.073 -2.353 1.00 98.45 9 A 1 ATOM 64 O O . VAL A 1 9 ? 2.840 2.319 -2.788 1.00 98.32 9 A 1 ATOM 65 C CB . VAL A 1 9 ? -0.069 1.221 -3.893 1.00 97.94 9 A 1 ATOM 66 C CG1 . VAL A 1 9 ? 0.615 1.993 -5.011 1.00 96.49 9 A 1 ATOM 67 C CG2 . VAL A 1 9 ? -0.730 -0.031 -4.446 1.00 96.75 9 A 1 ATOM 68 N N . ALA A 1 10 ? 1.088 2.849 -1.483 1.00 98.37 10 A 1 ATOM 69 C CA . ALA A 1 10 ? 1.717 4.063 -0.968 1.00 98.31 10 A 1 ATOM 70 C C . ALA A 1 10 ? 2.991 3.724 -0.197 1.00 98.43 10 A 1 ATOM 71 O O . ALA A 1 10 ? 4.003 4.415 -0.315 1.00 98.13 10 A 1 ATOM 72 C CB . ALA A 1 10 ? 0.739 4.803 -0.063 1.00 97.96 10 A 1 ATOM 73 N N . ALA A 1 11 ? 2.935 2.661 0.591 1.00 98.46 11 A 1 ATOM 74 C CA . ALA A 1 11 ? 4.092 2.235 1.377 1.00 98.41 11 A 1 ATOM 75 C C . ALA A 1 11 ? 5.235 1.797 0.465 1.00 98.53 11 A 1 ATOM 76 O O . ALA A 1 11 ? 6.401 2.098 0.727 1.00 98.16 11 A 1 ATOM 77 C CB . ALA A 1 11 ? 3.693 1.094 2.304 1.00 98.16 11 A 1 ATOM 78 N N . LEU A 1 12 ? 4.899 1.097 -0.609 1.00 98.42 12 A 1 ATOM 79 C CA . LEU A 1 12 ? 5.906 0.630 -1.562 1.00 98.32 12 A 1 ATOM 80 C C . LEU A 1 12 ? 6.581 1.800 -2.252 1.00 98.38 12 A 1 ATOM 81 O O . LEU A 1 12 ? 7.797 1.795 -2.456 1.00 98.03 12 A 1 ATOM 82 C CB . LEU A 1 12 ? 5.242 -0.269 -2.600 1.00 97.97 12 A 1 ATOM 83 C CG . LEU A 1 12 ? 5.155 -1.715 -2.138 1.00 95.45 12 A 1 ATOM 84 C CD1 . LEU A 1 12 ? 4.121 -2.469 -2.959 1.00 93.99 12 A 1 ATOM 85 C CD2 . LEU A 1 12 ? 6.515 -2.382 -2.259 1.00 93.86 12 A 1 ATOM 86 N N . ALA A 1 13 ? 5.797 2.797 -2.616 1.00 98.44 13 A 1 ATOM 87 C CA . ALA A 1 13 ? 6.328 3.983 -3.282 1.00 98.40 13 A 1 ATOM 88 C C . ALA A 1 13 ? 7.298 4.723 -2.369 1.00 98.46 13 A 1 ATOM 89 O O . ALA A 1 13 ? 8.308 5.258 -2.827 1.00 97.97 13 A 1 ATOM 90 C CB . ALA A 1 13 ? 5.184 4.904 -3.683 1.00 98.05 13 A 1 ATOM 91 N N . LEU A 1 14 ? 6.981 4.755 -1.083 1.00 98.31 14 A 1 ATOM 92 C CA . LEU A 1 14 ? 7.830 5.437 -0.107 1.00 98.16 14 A 1 ATOM 93 C C . LEU A 1 14 ? 9.123 4.664 0.113 1.00 98.25 14 A 1 ATOM 94 O O . LEU A 1 14 ? 10.204 5.247 0.231 1.00 97.61 14 A 1 ATOM 95 C CB . LEU A 1 14 ? 7.068 5.580 1.216 1.00 97.62 14 A 1 ATOM 96 C CG . LEU A 1 14 ? 7.194 6.958 1.863 1.00 94.81 14 A 1 ATOM 97 C CD1 . LEU A 1 14 ? 8.650 7.309 2.108 1.00 91.86 14 A 1 ATOM 98 C CD2 . LEU A 1 14 ? 6.534 7.997 0.968 1.00 91.29 14 A 1 ATOM 99 N N . ALA A 1 15 ? 9.013 3.346 0.184 1.00 98.02 15 A 1 ATOM 100 C CA . ALA A 1 15 ? 10.181 2.487 0.394 1.00 97.84 15 A 1 ATOM 101 C C . ALA A 1 15 ? 11.075 2.445 -0.838 1.00 97.99 15 A 1 ATOM 102 O O . ALA A 1 15 ? 12.295 2.309 -0.725 1.00 97.14 15 A 1 ATOM 103 C CB . ALA A 1 15 ? 9.728 1.075 0.752 1.00 97.10 15 A 1 ATOM 104 N N . ALA A 1 16 ? 10.473 2.542 -2.017 1.00 95.53 16 A 1 ATOM 105 C CA . ALA A 1 16 ? 11.221 2.479 -3.268 1.00 93.19 16 A 1 ATOM 106 C C . ALA A 1 16 ? 12.054 3.733 -3.507 1.00 91.32 16 A 1 ATOM 107 O O . ALA A 1 16 ? 11.684 4.803 -3.012 1.00 87.90 16 A 1 ATOM 108 C CB . ALA A 1 16 ? 10.262 2.253 -4.431 1.00 89.96 16 A 1 ATOM 109 O OXT . ALA A 1 16 ? 13.074 3.637 -4.219 1.00 82.16 16 A 1 #