# 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_spkb44471 # _entry.id spkb44471 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[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" "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 GLN 2 1 n LYS 3 1 n PHE 4 1 n ILE 5 1 n LEU 6 1 n SER 7 1 n ALA 8 1 n PHE 9 1 n VAL 10 1 n VAL 11 1 n ALA 12 1 n LEU 13 1 n VAL 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 @ 2025-07-09 22:16:18)" _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 94.35 _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 89.09 1 1 A GLN 2 2 90.40 1 2 A LYS 3 2 90.74 1 3 A PHE 4 2 93.95 1 4 A ILE 5 2 95.62 1 5 A LEU 6 2 94.82 1 6 A SER 7 2 95.44 1 7 A ALA 8 2 97.76 1 8 A PHE 9 2 94.64 1 9 A VAL 10 2 95.97 1 10 A VAL 11 2 96.29 1 11 A ALA 12 2 97.98 1 12 A LEU 13 2 94.86 1 13 A VAL 14 2 96.32 1 14 A ALA 15 2 97.27 1 15 A ALA 16 2 94.14 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 GLN . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n VAL . 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 ? -11.811 -0.847 4.870 1.00 93.98 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.155 -0.302 3.668 1.00 94.41 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.675 -0.696 3.638 1.00 94.30 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.790 0.153 3.621 1.00 92.79 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.289 1.222 3.664 1.00 91.70 1 A 1 ATOM 6 C CG . MET A 1 1 ? -12.730 1.655 3.468 1.00 87.97 1 A 1 ATOM 7 S SD . MET A 1 1 ? -13.062 3.221 4.288 1.00 83.16 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.837 3.129 4.445 1.00 74.39 1 A 1 ATOM 9 N N . GLN A 1 2 ? -9.435 -1.991 3.619 1.00 95.13 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -8.063 -2.507 3.613 1.00 95.99 2 A 1 ATOM 11 C C . GLN A 1 2 ? -7.402 -2.300 2.249 1.00 96.43 2 A 1 ATOM 12 O O . GLN A 1 2 ? -6.183 -2.172 2.153 1.00 94.20 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -8.099 -3.990 3.972 1.00 94.66 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -8.249 -4.202 5.471 1.00 89.97 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -6.914 -4.528 6.118 1.00 87.47 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -5.937 -3.827 5.936 1.00 81.18 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -6.859 -5.612 6.860 1.00 78.59 2 A 1 ATOM 18 N N . LYS A 1 3 ? -8.205 -2.266 1.188 1.00 96.29 3 A 1 ATOM 19 C CA . LYS A 1 3 ? -7.687 -2.084 -0.168 1.00 96.72 3 A 1 ATOM 20 C C . LYS A 1 3 ? -7.014 -0.723 -0.329 1.00 97.14 3 A 1 ATOM 21 O O . LYS A 1 3 ? -6.034 -0.595 -1.063 1.00 96.61 3 A 1 ATOM 22 C CB . LYS A 1 3 ? -8.821 -2.239 -1.189 1.00 95.55 3 A 1 ATOM 23 C CG . LYS A 1 3 ? -8.990 -3.674 -1.655 1.00 91.16 3 A 1 ATOM 24 C CD . LYS A 1 3 ? -10.270 -4.295 -1.122 1.00 87.45 3 A 1 ATOM 25 C CE . LYS A 1 3 ? -10.341 -5.765 -1.489 1.00 81.53 3 A 1 ATOM 26 N NZ . LYS A 1 3 ? -11.729 -6.278 -1.412 1.00 74.24 3 A 1 ATOM 27 N N . PHE A 1 4 ? -7.540 0.285 0.348 1.00 95.86 4 A 1 ATOM 28 C CA . PHE A 1 4 ? -6.977 1.630 0.270 1.00 96.49 4 A 1 ATOM 29 C C . PHE A 1 4 ? -5.565 1.656 0.849 1.00 97.24 4 A 1 ATOM 30 O O . PHE A 1 4 ? -4.664 2.277 0.291 1.00 96.71 4 A 1 ATOM 31 C CB . PHE A 1 4 ? -7.882 2.608 1.028 1.00 96.25 4 A 1 ATOM 32 C CG . PHE A 1 4 ? -8.367 3.735 0.145 1.00 94.41 4 A 1 ATOM 33 C CD1 . PHE A 1 4 ? -7.501 4.754 -0.231 1.00 91.37 4 A 1 ATOM 34 C CD2 . PHE A 1 4 ? -9.685 3.763 -0.304 1.00 91.54 4 A 1 ATOM 35 C CE1 . PHE A 1 4 ? -7.939 5.791 -1.048 1.00 91.17 4 A 1 ATOM 36 C CE2 . PHE A 1 4 ? -10.130 4.802 -1.121 1.00 91.36 4 A 1 ATOM 37 C CZ . PHE A 1 4 ? -9.257 5.817 -1.492 1.00 91.06 4 A 1 ATOM 38 N N . ILE A 1 5 ? -5.381 0.965 1.967 1.00 96.72 5 A 1 ATOM 39 C CA . ILE A 1 5 ? -4.077 0.905 2.625 1.00 97.06 5 A 1 ATOM 40 C C . ILE A 1 5 ? -3.083 0.138 1.754 1.00 97.22 5 A 1 ATOM 41 O O . ILE A 1 5 ? -1.911 0.507 1.659 1.00 96.86 5 A 1 ATOM 42 C CB . ILE A 1 5 ? -4.213 0.245 4.008 1.00 97.20 5 A 1 ATOM 43 C CG1 . ILE A 1 5 ? -5.154 1.062 4.900 1.00 95.42 5 A 1 ATOM 44 C CG2 . ILE A 1 5 ? -2.840 0.130 4.678 1.00 94.55 5 A 1 ATOM 45 C CD1 . ILE A 1 5 ? -5.804 0.215 5.975 1.00 89.95 5 A 1 ATOM 46 N N . LEU A 1 6 ? -3.556 -0.909 1.110 1.00 97.64 6 A 1 ATOM 47 C CA . LEU A 1 6 ? -2.707 -1.717 0.236 1.00 97.52 6 A 1 ATOM 48 C C . LEU A 1 6 ? -2.179 -0.883 -0.925 1.00 97.73 6 A 1 ATOM 49 O O . LEU A 1 6 ? -0.999 -0.958 -1.266 1.00 97.67 6 A 1 ATOM 50 C CB . LEU A 1 6 ? -3.506 -2.910 -0.292 1.00 97.27 6 A 1 ATOM 51 C CG . LEU A 1 6 ? -2.660 -4.171 -0.390 1.00 91.85 6 A 1 ATOM 52 C CD1 . LEU A 1 6 ? -2.611 -4.876 0.958 1.00 89.32 6 A 1 ATOM 53 C CD2 . LEU A 1 6 ? -3.225 -5.101 -1.453 1.00 89.56 6 A 1 ATOM 54 N N . SER A 1 7 ? -3.041 -0.089 -1.522 1.00 97.30 7 A 1 ATOM 55 C CA . SER A 1 7 ? -2.658 0.767 -2.644 1.00 97.34 7 A 1 ATOM 56 C C . SER A 1 7 ? -1.602 1.782 -2.214 1.00 97.75 7 A 1 ATOM 57 O O . SER A 1 7 ? -0.634 2.024 -2.931 1.00 97.46 7 A 1 ATOM 58 C CB . SER A 1 7 ? -3.884 1.495 -3.188 1.00 96.50 7 A 1 ATOM 59 O OG . SER A 1 7 ? -4.654 0.619 -3.984 1.00 86.27 7 A 1 ATOM 60 N N . ALA A 1 8 ? -1.804 2.365 -1.045 1.00 97.41 8 A 1 ATOM 61 C CA . ALA A 1 8 ? -0.855 3.347 -0.521 1.00 97.83 8 A 1 ATOM 62 C C . ALA A 1 8 ? 0.511 2.700 -0.269 1.00 98.15 8 A 1 ATOM 63 O O . ALA A 1 8 ? 1.549 3.309 -0.520 1.00 97.79 8 A 1 ATOM 64 C CB . ALA A 1 8 ? -1.411 3.946 0.764 1.00 97.61 8 A 1 ATOM 65 N N . PHE A 1 9 ? 0.498 1.469 0.204 1.00 96.87 9 A 1 ATOM 66 C CA . PHE A 1 9 ? 1.732 0.739 0.483 1.00 96.94 9 A 1 ATOM 67 C C . PHE A 1 9 ? 2.486 0.430 -0.807 1.00 97.66 9 A 1 ATOM 68 O O . PHE A 1 9 ? 3.711 0.543 -0.859 1.00 97.19 9 A 1 ATOM 69 C CB . PHE A 1 9 ? 1.394 -0.553 1.224 1.00 96.55 9 A 1 ATOM 70 C CG . PHE A 1 9 ? 2.583 -1.119 1.958 1.00 94.83 9 A 1 ATOM 71 C CD1 . PHE A 1 9 ? 3.116 -0.450 3.050 1.00 92.55 9 A 1 ATOM 72 C CD2 . PHE A 1 9 ? 3.156 -2.317 1.548 1.00 92.99 9 A 1 ATOM 73 C CE1 . PHE A 1 9 ? 4.212 -0.966 3.728 1.00 91.70 9 A 1 ATOM 74 C CE2 . PHE A 1 9 ? 4.256 -2.839 2.225 1.00 91.68 9 A 1 ATOM 75 C CZ . PHE A 1 9 ? 4.782 -2.162 3.314 1.00 92.06 9 A 1 ATOM 76 N N . VAL A 1 10 ? 1.756 0.052 -1.837 1.00 96.76 10 A 1 ATOM 77 C CA . VAL A 1 10 ? 2.366 -0.257 -3.132 1.00 96.86 10 A 1 ATOM 78 C C . VAL A 1 10 ? 3.063 0.977 -3.698 1.00 97.50 10 A 1 ATOM 79 O O . VAL A 1 10 ? 4.178 0.889 -4.220 1.00 97.16 10 A 1 ATOM 80 C CB . VAL A 1 10 ? 1.304 -0.772 -4.119 1.00 95.92 10 A 1 ATOM 81 C CG1 . VAL A 1 10 ? 1.903 -0.949 -5.508 1.00 93.58 10 A 1 ATOM 82 C CG2 . VAL A 1 10 ? 0.735 -2.097 -3.632 1.00 94.04 10 A 1 ATOM 83 N N . VAL A 1 11 ? 2.412 2.113 -3.598 1.00 97.15 11 A 1 ATOM 84 C CA . VAL A 1 11 ? 2.983 3.367 -4.094 1.00 97.11 11 A 1 ATOM 85 C C . VAL A 1 11 ? 4.266 3.695 -3.334 1.00 97.64 11 A 1 ATOM 86 O O . VAL A 1 11 ? 5.255 4.133 -3.925 1.00 97.45 11 A 1 ATOM 87 C CB . VAL A 1 11 ? 1.973 4.519 -3.959 1.00 96.33 11 A 1 ATOM 88 C CG1 . VAL A 1 11 ? 2.605 5.841 -4.380 1.00 93.77 11 A 1 ATOM 89 C CG2 . VAL A 1 11 ? 0.743 4.243 -4.813 1.00 94.56 11 A 1 ATOM 90 N N . ALA A 1 12 ? 4.233 3.485 -2.030 1.00 97.95 12 A 1 ATOM 91 C CA . ALA A 1 12 ? 5.401 3.758 -1.194 1.00 98.09 12 A 1 ATOM 92 C C . ALA A 1 12 ? 6.565 2.834 -1.565 1.00 98.31 12 A 1 ATOM 93 O O . ALA A 1 12 ? 7.722 3.255 -1.569 1.00 97.77 12 A 1 ATOM 94 C CB . ALA A 1 12 ? 5.027 3.585 0.271 1.00 97.78 12 A 1 ATOM 95 N N . LEU A 1 13 ? 6.253 1.599 -1.899 1.00 97.34 13 A 1 ATOM 96 C CA . LEU A 1 13 ? 7.269 0.620 -2.288 1.00 97.32 13 A 1 ATOM 97 C C . LEU A 1 13 ? 7.943 1.031 -3.593 1.00 97.74 13 A 1 ATOM 98 O O . LEU A 1 13 ? 9.161 0.908 -3.736 1.00 97.20 13 A 1 ATOM 99 C CB . LEU A 1 13 ? 6.615 -0.755 -2.439 1.00 96.76 13 A 1 ATOM 100 C CG . LEU A 1 13 ? 7.624 -1.875 -2.684 1.00 92.41 13 A 1 ATOM 101 C CD1 . LEU A 1 13 ? 8.401 -2.177 -1.411 1.00 90.18 13 A 1 ATOM 102 C CD2 . LEU A 1 13 ? 6.913 -3.131 -3.166 1.00 89.90 13 A 1 ATOM 103 N N . VAL A 1 14 ? 7.164 1.504 -4.539 1.00 97.52 14 A 1 ATOM 104 C CA . VAL A 1 14 ? 7.695 1.944 -5.831 1.00 97.56 14 A 1 ATOM 105 C C . VAL A 1 14 ? 8.590 3.166 -5.650 1.00 97.89 14 A 1 ATOM 106 O O . VAL A 1 14 ? 9.609 3.308 -6.335 1.00 97.32 14 A 1 ATOM 107 C CB . VAL A 1 14 ? 6.546 2.262 -6.806 1.00 96.57 14 A 1 ATOM 108 C CG1 . VAL A 1 14 ? 7.091 2.827 -8.112 1.00 93.43 14 A 1 ATOM 109 C CG2 . VAL A 1 14 ? 5.735 1.005 -7.093 1.00 93.95 14 A 1 ATOM 110 N N . ALA A 1 15 ? 8.203 4.043 -4.748 1.00 97.76 15 A 1 ATOM 111 C CA . ALA A 1 15 ? 8.976 5.254 -4.470 1.00 97.55 15 A 1 ATOM 112 C C . ALA A 1 15 ? 10.319 4.924 -3.821 1.00 97.61 15 A 1 ATOM 113 O O . ALA A 1 15 ? 11.288 5.670 -3.981 1.00 96.72 15 A 1 ATOM 114 C CB . ALA A 1 15 ? 8.167 6.180 -3.566 1.00 96.70 15 A 1 ATOM 115 N N . ALA A 1 16 ? 10.370 3.818 -3.082 1.00 97.22 16 A 1 ATOM 116 C CA . ALA A 1 16 ? 11.591 3.396 -2.403 1.00 96.51 16 A 1 ATOM 117 C C . ALA A 1 16 ? 12.607 2.805 -3.382 1.00 96.00 16 A 1 ATOM 118 O O . ALA A 1 16 ? 12.223 2.384 -4.484 1.00 93.47 16 A 1 ATOM 119 C CB . ALA A 1 16 ? 11.245 2.391 -1.310 1.00 94.52 16 A 1 ATOM 120 O OXT . ALA A 1 16 ? 13.796 2.732 -3.045 1.00 87.15 16 A 1 #