# 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_spkb43448 # _entry.id spkb43448 # 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" "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 LYS 2 1 n LYS 3 1 n PRO 4 1 n VAL 5 1 n VAL 6 1 n VAL 7 1 n ILE 8 1 n LEU 9 1 n ALA 10 1 n VAL 11 1 n VAL 12 1 n VAL 13 1 n LEU 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 @ 2025-07-07 09:48:36)" _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 94.45 _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 86.57 1 1 A LYS 2 2 84.37 1 2 A LYS 3 2 88.98 1 3 A PRO 4 2 96.22 1 4 A VAL 5 2 96.74 1 5 A VAL 6 2 97.31 1 6 A VAL 7 2 97.68 1 7 A ILE 8 2 97.04 1 8 A LEU 9 2 96.02 1 9 A ALA 10 2 97.98 1 10 A VAL 11 2 97.23 1 11 A VAL 12 2 97.60 1 12 A VAL 13 2 97.66 1 13 A LEU 14 2 95.98 1 14 A LEU 15 2 96.25 1 15 A ALA 16 2 92.82 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 LYS . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n PRO . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n LEU . 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 ? -6.738 7.968 12.652 1.00 92.10 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.312 7.750 12.350 1.00 93.09 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.146 7.267 10.914 1.00 93.65 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.080 6.739 10.320 1.00 90.79 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.716 6.709 13.305 1.00 89.48 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.745 7.168 14.754 1.00 83.58 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.099 5.921 15.877 1.00 78.56 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.281 6.762 17.432 1.00 71.33 1 A 1 ATOM 9 N N . LYS A 1 2 ? -3.965 7.458 10.340 1.00 90.79 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -3.682 7.038 8.981 1.00 91.86 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.455 5.537 8.908 1.00 93.05 2 A 1 ATOM 12 O O . LYS A 1 2 ? -3.079 4.906 9.897 1.00 91.06 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -2.469 7.779 8.442 1.00 89.48 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -2.761 9.213 8.050 1.00 82.30 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -2.592 10.182 9.218 1.00 80.49 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -1.133 10.432 9.509 1.00 73.87 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -0.928 11.521 10.487 1.00 66.45 2 A 1 ATOM 18 N N . LYS A 1 3 ? -3.660 4.968 7.727 1.00 94.33 3 A 1 ATOM 19 C CA . LYS A 1 3 ? -3.459 3.541 7.509 1.00 95.88 3 A 1 ATOM 20 C C . LYS A 1 3 ? -2.479 3.332 6.351 1.00 96.64 3 A 1 ATOM 21 O O . LYS A 1 3 ? -2.889 2.983 5.240 1.00 95.47 3 A 1 ATOM 22 C CB . LYS A 1 3 ? -4.793 2.869 7.217 1.00 94.13 3 A 1 ATOM 23 C CG . LYS A 1 3 ? -5.794 3.032 8.353 1.00 88.32 3 A 1 ATOM 24 C CD . LYS A 1 3 ? -7.146 2.457 7.975 1.00 85.46 3 A 1 ATOM 25 C CE . LYS A 1 3 ? -8.176 2.719 9.065 1.00 78.99 3 A 1 ATOM 26 N NZ . LYS A 1 3 ? -9.528 2.247 8.652 1.00 71.61 3 A 1 ATOM 27 N N . PRO A 1 4 ? -1.194 3.551 6.595 1.00 96.29 4 A 1 ATOM 28 C CA . PRO A 1 4 ? -0.169 3.424 5.555 1.00 97.17 4 A 1 ATOM 29 C C . PRO A 1 4 ? -0.093 2.014 4.977 1.00 97.84 4 A 1 ATOM 30 O O . PRO A 1 4 ? 0.166 1.842 3.784 1.00 97.25 4 A 1 ATOM 31 C CB . PRO A 1 4 ? 1.131 3.804 6.277 1.00 95.83 4 A 1 ATOM 32 C CG . PRO A 1 4 ? 0.863 3.549 7.728 1.00 93.69 4 A 1 ATOM 33 C CD . PRO A 1 4 ? -0.595 3.851 7.921 1.00 95.48 4 A 1 ATOM 34 N N . VAL A 1 5 ? -0.325 1.015 5.818 1.00 97.21 5 A 1 ATOM 35 C CA . VAL A 1 5 ? -0.276 -0.374 5.375 1.00 97.65 5 A 1 ATOM 36 C C . VAL A 1 5 ? -1.289 -0.620 4.261 1.00 97.91 5 A 1 ATOM 37 O O . VAL A 1 5 ? -0.997 -1.290 3.268 1.00 97.73 5 A 1 ATOM 38 C CB . VAL A 1 5 ? -0.539 -1.329 6.551 1.00 97.36 5 A 1 ATOM 39 C CG1 . VAL A 1 5 ? -0.535 -2.770 6.077 1.00 94.98 5 A 1 ATOM 40 C CG2 . VAL A 1 5 ? 0.502 -1.124 7.642 1.00 94.34 5 A 1 ATOM 41 N N . VAL A 1 6 ? -2.481 -0.066 4.427 1.00 97.79 6 A 1 ATOM 42 C CA . VAL A 1 6 ? -3.536 -0.226 3.431 1.00 97.97 6 A 1 ATOM 43 C C . VAL A 1 6 ? -3.127 0.416 2.110 1.00 98.10 6 A 1 ATOM 44 O O . VAL A 1 6 ? -3.341 -0.154 1.037 1.00 97.94 6 A 1 ATOM 45 C CB . VAL A 1 6 ? -4.854 0.387 3.927 1.00 97.68 6 A 1 ATOM 46 C CG1 . VAL A 1 6 ? -5.926 0.295 2.851 1.00 96.08 6 A 1 ATOM 47 C CG2 . VAL A 1 6 ? -5.315 -0.314 5.197 1.00 95.59 6 A 1 ATOM 48 N N . VAL A 1 7 ? -2.541 1.598 2.196 1.00 98.11 7 A 1 ATOM 49 C CA . VAL A 1 7 ? -2.100 2.311 1.001 1.00 98.19 7 A 1 ATOM 50 C C . VAL A 1 7 ? -1.030 1.511 0.268 1.00 98.21 7 A 1 ATOM 51 O O . VAL A 1 7 ? -1.088 1.344 -0.953 1.00 98.09 7 A 1 ATOM 52 C CB . VAL A 1 7 ? -1.562 3.704 1.360 1.00 98.00 7 A 1 ATOM 53 C CG1 . VAL A 1 7 ? -1.030 4.407 0.119 1.00 96.65 7 A 1 ATOM 54 C CG2 . VAL A 1 7 ? -2.652 4.539 2.015 1.00 96.52 7 A 1 ATOM 55 N N . ILE A 1 8 ? -0.054 1.028 1.008 1.00 98.03 8 A 1 ATOM 56 C CA . ILE A 1 8 ? 1.029 0.241 0.423 1.00 98.05 8 A 1 ATOM 57 C C . ILE A 1 8 ? 0.472 -1.020 -0.222 1.00 98.07 8 A 1 ATOM 58 O O . ILE A 1 8 ? 0.852 -1.390 -1.338 1.00 97.89 8 A 1 ATOM 59 C CB . ILE A 1 8 ? 2.074 -0.125 1.492 1.00 98.06 8 A 1 ATOM 60 C CG1 . ILE A 1 8 ? 2.725 1.144 2.065 1.00 96.80 8 A 1 ATOM 61 C CG2 . ILE A 1 8 ? 3.139 -1.044 0.904 1.00 96.60 8 A 1 ATOM 62 C CD1 . ILE A 1 8 ? 3.468 1.950 1.018 1.00 92.79 8 A 1 ATOM 63 N N . LEU A 1 9 ? -0.421 -1.670 0.475 1.00 98.25 9 A 1 ATOM 64 C CA . LEU A 1 9 ? -1.033 -2.887 -0.042 1.00 98.12 9 A 1 ATOM 65 C C . LEU A 1 9 ? -1.781 -2.604 -1.340 1.00 98.25 9 A 1 ATOM 66 O O . LEU A 1 9 ? -1.717 -3.386 -2.289 1.00 98.16 9 A 1 ATOM 67 C CB . LEU A 1 9 ? -1.988 -3.464 0.997 1.00 97.81 9 A 1 ATOM 68 C CG . LEU A 1 9 ? -2.656 -4.761 0.561 1.00 93.60 9 A 1 ATOM 69 C CD1 . LEU A 1 9 ? -1.629 -5.844 0.295 1.00 91.56 9 A 1 ATOM 70 C CD2 . LEU A 1 9 ? -3.651 -5.219 1.619 1.00 92.44 9 A 1 ATOM 71 N N . ALA A 1 10 ? -2.489 -1.492 -1.374 1.00 98.04 10 A 1 ATOM 72 C CA . ALA A 1 10 ? -3.239 -1.105 -2.565 1.00 98.06 10 A 1 ATOM 73 C C . ALA A 1 10 ? -2.308 -0.929 -3.760 1.00 98.22 10 A 1 ATOM 74 O O . ALA A 1 10 ? -2.619 -1.363 -4.871 1.00 97.85 10 A 1 ATOM 75 C CB . ALA A 1 10 ? -4.000 0.185 -2.297 1.00 97.74 10 A 1 ATOM 76 N N . VAL A 1 11 ? -1.161 -0.303 -3.527 1.00 98.07 11 A 1 ATOM 77 C CA . VAL A 1 11 ? -0.180 -0.091 -4.588 1.00 98.11 11 A 1 ATOM 78 C C . VAL A 1 11 ? 0.343 -1.428 -5.096 1.00 98.25 11 A 1 ATOM 79 O O . VAL A 1 11 ? 0.471 -1.643 -6.303 1.00 97.80 11 A 1 ATOM 80 C CB . VAL A 1 11 ? 0.986 0.777 -4.096 1.00 97.67 11 A 1 ATOM 81 C CG1 . VAL A 1 11 ? 2.060 0.891 -5.168 1.00 95.34 11 A 1 ATOM 82 C CG2 . VAL A 1 11 ? 0.482 2.161 -3.714 1.00 95.37 11 A 1 ATOM 83 N N . VAL A 1 12 ? 0.653 -2.322 -4.174 1.00 98.34 12 A 1 ATOM 84 C CA . VAL A 1 12 ? 1.162 -3.642 -4.537 1.00 98.30 12 A 1 ATOM 85 C C . VAL A 1 12 ? 0.132 -4.404 -5.361 1.00 98.40 12 A 1 ATOM 86 O O . VAL A 1 12 ? 0.463 -5.027 -6.372 1.00 97.97 12 A 1 ATOM 87 C CB . VAL A 1 12 ? 1.527 -4.453 -3.286 1.00 97.88 12 A 1 ATOM 88 C CG1 . VAL A 1 12 ? 1.933 -5.870 -3.670 1.00 96.15 12 A 1 ATOM 89 C CG2 . VAL A 1 12 ? 2.658 -3.771 -2.532 1.00 96.13 12 A 1 ATOM 90 N N . VAL A 1 13 ? -1.105 -4.359 -4.926 1.00 98.48 13 A 1 ATOM 91 C CA . VAL A 1 13 ? -2.185 -5.044 -5.634 1.00 98.48 13 A 1 ATOM 92 C C . VAL A 1 13 ? -2.341 -4.487 -7.043 1.00 98.58 13 A 1 ATOM 93 O O . VAL A 1 13 ? -2.546 -5.236 -8.004 1.00 98.21 13 A 1 ATOM 94 C CB . VAL A 1 13 ? -3.514 -4.908 -4.873 1.00 98.05 13 A 1 ATOM 95 C CG1 . VAL A 1 13 ? -4.663 -5.482 -5.695 1.00 95.97 13 A 1 ATOM 96 C CG2 . VAL A 1 13 ? -3.427 -5.622 -3.532 1.00 95.84 13 A 1 ATOM 97 N N . LEU A 1 14 ? -2.249 -3.180 -7.158 1.00 98.35 14 A 1 ATOM 98 C CA . LEU A 1 14 ? -2.372 -2.529 -8.458 1.00 98.30 14 A 1 ATOM 99 C C . LEU A 1 14 ? -1.250 -2.961 -9.388 1.00 98.41 14 A 1 ATOM 100 O O . LEU A 1 14 ? -1.473 -3.192 -10.582 1.00 97.92 14 A 1 ATOM 101 C CB . LEU A 1 14 ? -2.353 -1.012 -8.285 1.00 97.96 14 A 1 ATOM 102 C CG . LEU A 1 14 ? -2.504 -0.237 -9.592 1.00 94.16 14 A 1 ATOM 103 C CD1 . LEU A 1 14 ? -3.846 -0.533 -10.247 1.00 91.56 14 A 1 ATOM 104 C CD2 . LEU A 1 14 ? -2.364 1.258 -9.337 1.00 91.20 14 A 1 ATOM 105 N N . LEU A 1 15 ? -0.043 -3.050 -8.853 1.00 98.26 15 A 1 ATOM 106 C CA . LEU A 1 15 ? 1.119 -3.453 -9.638 1.00 98.18 15 A 1 ATOM 107 C C . LEU A 1 15 ? 1.080 -4.937 -9.973 1.00 98.26 15 A 1 ATOM 108 O O . LEU A 1 15 ? 1.472 -5.347 -11.073 1.00 97.61 15 A 1 ATOM 109 C CB . LEU A 1 15 ? 2.399 -3.129 -8.868 1.00 97.78 15 A 1 ATOM 110 C CG . LEU A 1 15 ? 3.676 -3.500 -9.610 1.00 95.73 15 A 1 ATOM 111 C CD1 . LEU A 1 15 ? 3.773 -2.745 -10.926 1.00 92.35 15 A 1 ATOM 112 C CD2 . LEU A 1 15 ? 4.894 -3.213 -8.745 1.00 91.87 15 A 1 ATOM 113 N N . ALA A 1 16 ? 0.632 -5.742 -9.026 1.00 95.78 16 A 1 ATOM 114 C CA . ALA A 1 16 ? 0.584 -7.183 -9.198 1.00 95.68 16 A 1 ATOM 115 C C . ALA A 1 16 ? -0.411 -7.586 -10.279 1.00 95.11 16 A 1 ATOM 116 O O . ALA A 1 16 ? -1.498 -6.988 -10.354 1.00 91.73 16 A 1 ATOM 117 C CB . ALA A 1 16 ? 0.255 -7.865 -7.880 1.00 93.36 16 A 1 ATOM 118 O OXT . ALA A 1 16 ? -0.129 -8.509 -11.047 1.00 85.26 16 A 1 #