# 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_spkb37738 # _entry.id spkb37738 # 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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 VAL 3 1 n VAL 4 1 n LEU 5 1 n LEU 6 1 n THR 7 1 n ALA 8 1 n ALA 9 1 n LEU 10 1 n LEU 11 1 n VAL 12 1 n LEU 13 1 n SER 14 1 n SER 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 21:56:11)" _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 94.91 _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 85.98 1 1 A LEU 2 2 94.01 1 2 A VAL 3 2 96.73 1 3 A VAL 4 2 97.52 1 4 A LEU 5 2 95.88 1 5 A LEU 6 2 95.67 1 6 A THR 7 2 96.52 1 7 A ALA 8 2 98.06 1 8 A ALA 9 2 98.03 1 9 A LEU 10 2 96.86 1 10 A LEU 11 2 96.62 1 11 A VAL 12 2 97.52 1 12 A LEU 13 2 94.56 1 13 A SER 14 2 96.35 1 14 A SER 15 2 93.18 1 15 A ALA 16 2 86.30 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 VAL . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n SER . 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 ? -5.136 10.103 3.807 1.00 92.64 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.409 8.798 3.169 1.00 92.06 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.264 7.816 3.406 1.00 91.79 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.507 7.494 2.495 1.00 90.05 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.612 8.994 1.669 1.00 87.64 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.939 9.649 1.356 1.00 82.89 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.219 9.776 -0.420 1.00 79.75 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.711 11.460 -0.714 1.00 71.01 1 A 1 ATOM 9 N N . LEU A 1 2 ? -4.148 7.357 4.639 1.00 95.95 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -3.094 6.410 4.998 1.00 96.90 2 A 1 ATOM 11 C C . LEU A 1 2 ? -3.481 4.984 4.606 1.00 97.66 2 A 1 ATOM 12 O O . LEU A 1 2 ? -2.627 4.177 4.246 1.00 97.35 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -2.822 6.481 6.505 1.00 96.41 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -3.973 5.977 7.375 1.00 91.02 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -3.417 5.538 8.724 1.00 88.69 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -5.016 7.062 7.578 1.00 88.09 2 A 1 ATOM 17 N N . VAL A 1 3 ? -4.777 4.693 4.679 1.00 97.48 3 A 1 ATOM 18 C CA . VAL A 1 3 ? -5.288 3.366 4.325 1.00 97.80 3 A 1 ATOM 19 C C . VAL A 1 3 ? -5.024 3.058 2.856 1.00 98.14 3 A 1 ATOM 20 O O . VAL A 1 3 ? -4.611 1.954 2.498 1.00 97.80 3 A 1 ATOM 21 C CB . VAL A 1 3 ? -6.797 3.270 4.611 1.00 97.19 3 A 1 ATOM 22 C CG1 . VAL A 1 3 ? -7.320 1.891 4.241 1.00 94.40 3 A 1 ATOM 23 C CG2 . VAL A 1 3 ? -7.078 3.564 6.075 1.00 94.30 3 A 1 ATOM 24 N N . VAL A 1 4 ? -5.284 4.047 2.011 1.00 98.10 4 A 1 ATOM 25 C CA . VAL A 1 4 ? -5.071 3.893 0.568 1.00 98.17 4 A 1 ATOM 26 C C . VAL A 1 4 ? -3.604 3.610 0.273 1.00 98.30 4 A 1 ATOM 27 O O . VAL A 1 4 ? -3.273 2.717 -0.510 1.00 98.05 4 A 1 ATOM 28 C CB . VAL A 1 4 ? -5.516 5.160 -0.185 1.00 97.86 4 A 1 ATOM 29 C CG1 . VAL A 1 4 ? -5.288 4.993 -1.681 1.00 96.14 4 A 1 ATOM 30 C CG2 . VAL A 1 4 ? -6.984 5.451 0.092 1.00 95.99 4 A 1 ATOM 31 N N . LEU A 1 5 ? -2.743 4.382 0.904 1.00 98.03 5 A 1 ATOM 32 C CA . LEU A 1 5 ? -1.303 4.219 0.708 1.00 98.16 5 A 1 ATOM 33 C C . LEU A 1 5 ? -0.839 2.864 1.235 1.00 98.27 5 A 1 ATOM 34 O O . LEU A 1 5 ? -0.033 2.182 0.605 1.00 98.18 5 A 1 ATOM 35 C CB . LEU A 1 5 ? -0.555 5.344 1.429 1.00 98.01 5 A 1 ATOM 36 C CG . LEU A 1 5 ? 0.484 6.038 0.551 1.00 92.65 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? -0.198 7.011 -0.404 1.00 91.71 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? 1.497 6.772 1.416 1.00 92.02 5 A 1 ATOM 39 N N . LEU A 1 6 ? -1.355 2.493 2.386 1.00 98.03 6 A 1 ATOM 40 C CA . LEU A 1 6 ? -1.003 1.217 3.004 1.00 98.14 6 A 1 ATOM 41 C C . LEU A 1 6 ? -1.429 0.052 2.119 1.00 98.30 6 A 1 ATOM 42 O O . LEU A 1 6 ? -0.672 -0.898 1.915 1.00 98.24 6 A 1 ATOM 43 C CB . LEU A 1 6 ? -1.685 1.107 4.367 1.00 98.00 6 A 1 ATOM 44 C CG . LEU A 1 6 ? -1.076 0.025 5.254 1.00 92.91 6 A 1 ATOM 45 C CD1 . LEU A 1 6 ? 0.194 0.554 5.915 1.00 90.59 6 A 1 ATOM 46 C CD2 . LEU A 1 6 ? -2.067 -0.416 6.316 1.00 91.15 6 A 1 ATOM 47 N N . THR A 1 7 ? -2.635 0.132 1.603 1.00 97.78 7 A 1 ATOM 48 C CA . THR A 1 7 ? -3.165 -0.917 0.734 1.00 97.83 7 A 1 ATOM 49 C C . THR A 1 7 ? -2.322 -1.047 -0.529 1.00 98.11 7 A 1 ATOM 50 O O . THR A 1 7 ? -1.984 -2.151 -0.959 1.00 97.92 7 A 1 ATOM 51 C CB . THR A 1 7 ? -4.615 -0.608 0.342 1.00 97.31 7 A 1 ATOM 52 O OG1 . THR A 1 7 ? -5.390 -0.383 1.512 1.00 93.79 7 A 1 ATOM 53 C CG2 . THR A 1 7 ? -5.215 -1.782 -0.426 1.00 92.87 7 A 1 ATOM 54 N N . ALA A 1 8 ? -1.995 0.092 -1.116 1.00 98.16 8 A 1 ATOM 55 C CA . ALA A 1 8 ? -1.184 0.110 -2.331 1.00 98.10 8 A 1 ATOM 56 C C . ALA A 1 8 ? 0.193 -0.487 -2.067 1.00 98.30 8 A 1 ATOM 57 O O . ALA A 1 8 ? 0.702 -1.277 -2.858 1.00 98.01 8 A 1 ATOM 58 C CB . ALA A 1 8 ? -1.045 1.541 -2.833 1.00 97.73 8 A 1 ATOM 59 N N . ALA A 1 9 ? 0.779 -0.110 -0.941 1.00 98.10 9 A 1 ATOM 60 C CA . ALA A 1 9 ? 2.099 -0.608 -0.575 1.00 98.09 9 A 1 ATOM 61 C C . ALA A 1 9 ? 2.069 -2.117 -0.362 1.00 98.26 9 A 1 ATOM 62 O O . ALA A 1 9 ? 2.981 -2.831 -0.774 1.00 97.91 9 A 1 ATOM 63 C CB . ALA A 1 9 ? 2.578 0.093 0.691 1.00 97.78 9 A 1 ATOM 64 N N . LEU A 1 10 ? 1.019 -2.589 0.285 1.00 98.47 10 A 1 ATOM 65 C CA . LEU A 1 10 ? 0.864 -4.020 0.546 1.00 98.40 10 A 1 ATOM 66 C C . LEU A 1 10 ? 0.772 -4.800 -0.757 1.00 98.48 10 A 1 ATOM 67 O O . LEU A 1 10 ? 1.373 -5.868 -0.903 1.00 98.12 10 A 1 ATOM 68 C CB . LEU A 1 10 ? -0.396 -4.252 1.382 1.00 98.13 10 A 1 ATOM 69 C CG . LEU A 1 10 ? -0.098 -4.753 2.788 1.00 95.56 10 A 1 ATOM 70 C CD1 . LEU A 1 10 ? -1.250 -4.451 3.728 1.00 93.92 10 A 1 ATOM 71 C CD2 . LEU A 1 10 ? 0.179 -6.250 2.752 1.00 93.76 10 A 1 ATOM 72 N N . LEU A 1 11 ? 0.016 -4.265 -1.698 1.00 98.27 11 A 1 ATOM 73 C CA . LEU A 1 11 ? -0.155 -4.904 -3.000 1.00 98.10 11 A 1 ATOM 74 C C . LEU A 1 11 ? 1.171 -4.963 -3.743 1.00 98.20 11 A 1 ATOM 75 O O . LEU A 1 11 ? 1.532 -5.994 -4.317 1.00 97.70 11 A 1 ATOM 76 C CB . LEU A 1 11 ? -1.188 -4.127 -3.819 1.00 97.73 11 A 1 ATOM 77 C CG . LEU A 1 11 ? -2.081 -5.016 -4.680 1.00 95.39 11 A 1 ATOM 78 C CD1 . LEU A 1 11 ? -3.320 -4.254 -5.113 1.00 93.87 11 A 1 ATOM 79 C CD2 . LEU A 1 11 ? -1.330 -5.522 -5.894 1.00 93.73 11 A 1 ATOM 80 N N . VAL A 1 12 ? 1.888 -3.857 -3.733 1.00 98.34 12 A 1 ATOM 81 C CA . VAL A 1 12 ? 3.189 -3.782 -4.402 1.00 98.20 12 A 1 ATOM 82 C C . VAL A 1 12 ? 4.167 -4.760 -3.770 1.00 98.23 12 A 1 ATOM 83 O O . VAL A 1 12 ? 4.917 -5.445 -4.470 1.00 97.78 12 A 1 ATOM 84 C CB . VAL A 1 12 ? 3.756 -2.355 -4.322 1.00 97.75 12 A 1 ATOM 85 C CG1 . VAL A 1 12 ? 5.163 -2.306 -4.900 1.00 96.08 12 A 1 ATOM 86 C CG2 . VAL A 1 12 ? 2.852 -1.389 -5.070 1.00 96.23 12 A 1 ATOM 87 N N . LEU A 1 13 ? 4.158 -4.820 -2.443 1.00 97.81 13 A 1 ATOM 88 C CA . LEU A 1 13 ? 5.053 -5.713 -1.712 1.00 97.48 13 A 1 ATOM 89 C C . LEU A 1 13 ? 4.743 -7.163 -2.047 1.00 97.42 13 A 1 ATOM 90 O O . LEU A 1 13 ? 5.642 -7.976 -2.267 1.00 96.36 13 A 1 ATOM 91 C CB . LEU A 1 13 ? 4.911 -5.473 -0.205 1.00 96.85 13 A 1 ATOM 92 C CG . LEU A 1 13 ? 6.219 -5.101 0.493 1.00 93.43 13 A 1 ATOM 93 C CD1 . LEU A 1 13 ? 7.249 -6.201 0.313 1.00 89.35 13 A 1 ATOM 94 C CD2 . LEU A 1 13 ? 6.741 -3.787 -0.064 1.00 87.81 13 A 1 ATOM 95 N N . SER A 1 14 ? 3.470 -7.489 -2.074 1.00 98.05 14 A 1 ATOM 96 C CA . SER A 1 14 ? 3.027 -8.843 -2.393 1.00 97.80 14 A 1 ATOM 97 C C . SER A 1 14 ? 3.364 -9.199 -3.834 1.00 97.69 14 A 1 ATOM 98 O O . SER A 1 14 ? 3.766 -10.322 -4.130 1.00 96.36 14 A 1 ATOM 99 C CB . SER A 1 14 ? 1.521 -8.962 -2.172 1.00 96.99 14 A 1 ATOM 100 O OG . SER A 1 14 ? 1.112 -10.293 -2.371 1.00 91.22 14 A 1 ATOM 101 N N . SER A 1 15 ? 3.187 -8.240 -4.724 1.00 96.29 15 A 1 ATOM 102 C CA . SER A 1 15 ? 3.483 -8.440 -6.143 1.00 95.62 15 A 1 ATOM 103 C C . SER A 1 15 ? 4.985 -8.591 -6.360 1.00 94.79 15 A 1 ATOM 104 O O . SER A 1 15 ? 5.421 -9.203 -7.335 1.00 91.53 15 A 1 ATOM 105 C CB . SER A 1 15 ? 2.956 -7.260 -6.961 1.00 94.13 15 A 1 ATOM 106 O OG . SER A 1 15 ? 3.110 -7.508 -8.335 1.00 86.73 15 A 1 ATOM 107 N N . ALA A 1 16 ? 5.762 -8.042 -5.420 1.00 93.89 16 A 1 ATOM 108 C CA . ALA A 1 16 ? 7.228 -8.077 -5.485 1.00 90.38 16 A 1 ATOM 109 C C . ALA A 1 16 ? 7.751 -7.176 -6.587 1.00 87.22 16 A 1 ATOM 110 O O . ALA A 1 16 ? 8.037 -7.673 -7.685 1.00 83.05 16 A 1 ATOM 111 C CB . ALA A 1 16 ? 7.715 -9.500 -5.698 1.00 85.83 16 A 1 ATOM 112 O OXT . ALA A 1 16 ? 7.902 -5.947 -6.286 1.00 77.45 16 A 1 #