# 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_spkb27522 # _entry.id spkb27522 # 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 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "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" "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 ILE 2 1 n SER 3 1 n PHE 4 1 n ALA 5 1 n LEU 6 1 n LEU 7 1 n LEU 8 1 n MET 9 1 n THR 10 1 n GLY 11 1 n VAL 12 1 n GLU 13 1 n SER 14 # _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 @ 2025-07-12 19:09:16)" _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 82.30 _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 77.28 1 1 A ILE 2 2 77.93 1 2 A SER 3 2 85.55 1 3 A PHE 4 2 83.47 1 4 A ALA 5 2 91.52 1 5 A LEU 6 2 87.78 1 6 A LEU 7 2 87.71 1 7 A LEU 8 2 87.88 1 8 A MET 9 2 81.61 1 9 A THR 10 2 83.50 1 10 A GLY 11 2 85.96 1 11 A VAL 12 2 82.57 1 12 A GLU 13 2 71.67 1 13 A SER 14 2 73.88 1 14 # _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 ILE . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n MET . 9 A 9 A 10 1 n THR . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n GLU . 13 A 13 A 14 1 n SER . 14 A 14 # _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 ? 6.534 -3.953 9.795 1.00 81.58 1 A 1 ATOM 2 C CA . MET A 1 1 ? 6.460 -2.965 8.702 1.00 84.10 1 A 1 ATOM 3 C C . MET A 1 1 ? 5.707 -3.563 7.519 1.00 84.40 1 A 1 ATOM 4 O O . MET A 1 1 ? 6.173 -4.510 6.895 1.00 81.20 1 A 1 ATOM 5 C CB . MET A 1 1 ? 7.868 -2.546 8.260 1.00 77.54 1 A 1 ATOM 6 C CG . MET A 1 1 ? 8.619 -1.808 9.360 1.00 73.41 1 A 1 ATOM 7 S SD . MET A 1 1 ? 10.276 -1.328 8.854 1.00 71.95 1 A 1 ATOM 8 C CE . MET A 1 1 ? 10.827 -0.495 10.333 1.00 64.04 1 A 1 ATOM 9 N N . ILE A 1 2 ? 4.527 -3.022 7.222 1.00 77.84 2 A 1 ATOM 10 C CA . ILE A 1 2 ? 3.682 -3.509 6.136 1.00 82.22 2 A 1 ATOM 11 C C . ILE A 1 2 ? 4.255 -3.064 4.789 1.00 85.44 2 A 1 ATOM 12 O O . ILE A 1 2 ? 4.815 -1.976 4.666 1.00 82.42 2 A 1 ATOM 13 C CB . ILE A 1 2 ? 2.241 -2.997 6.306 1.00 79.92 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? 1.655 -3.477 7.638 1.00 75.67 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? 1.360 -3.460 5.144 1.00 73.46 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? 0.320 -2.846 7.981 1.00 66.50 2 A 1 ATOM 17 N N . SER A 1 3 ? 4.091 -3.919 3.777 1.00 85.13 3 A 1 ATOM 18 C CA . SER A 1 3 ? 4.560 -3.617 2.430 1.00 88.21 3 A 1 ATOM 19 C C . SER A 1 3 ? 3.848 -2.383 1.879 1.00 89.62 3 A 1 ATOM 20 O O . SER A 1 3 ? 2.642 -2.216 2.062 1.00 87.92 3 A 1 ATOM 21 C CB . SER A 1 3 ? 4.322 -4.810 1.511 1.00 85.51 3 A 1 ATOM 22 O OG . SER A 1 3 ? 5.005 -5.957 1.987 1.00 76.90 3 A 1 ATOM 23 N N . PHE A 1 4 ? 4.593 -1.530 1.198 1.00 86.51 4 A 1 ATOM 24 C CA . PHE A 1 4 ? 4.043 -0.292 0.647 1.00 87.57 4 A 1 ATOM 25 C C . PHE A 1 4 ? 2.933 -0.573 -0.363 1.00 90.12 4 A 1 ATOM 26 O O . PHE A 1 4 ? 2.002 0.217 -0.509 1.00 88.54 4 A 1 ATOM 27 C CB . PHE A 1 4 ? 5.159 0.521 -0.013 1.00 86.14 4 A 1 ATOM 28 C CG . PHE A 1 4 ? 4.726 1.907 -0.403 1.00 84.51 4 A 1 ATOM 29 C CD1 . PHE A 1 4 ? 4.617 2.904 0.553 1.00 81.37 4 A 1 ATOM 30 C CD2 . PHE A 1 4 ? 4.431 2.204 -1.724 1.00 80.26 4 A 1 ATOM 31 C CE1 . PHE A 1 4 ? 4.219 4.188 0.201 1.00 78.97 4 A 1 ATOM 32 C CE2 . PHE A 1 4 ? 4.026 3.486 -2.085 1.00 77.21 4 A 1 ATOM 33 C CZ . PHE A 1 4 ? 3.922 4.477 -1.122 1.00 76.93 4 A 1 ATOM 34 N N . ALA A 1 5 ? 3.024 -1.718 -1.037 1.00 90.78 5 A 1 ATOM 35 C CA . ALA A 1 5 ? 2.023 -2.118 -2.024 1.00 92.21 5 A 1 ATOM 36 C C . ALA A 1 5 ? 0.644 -2.290 -1.393 1.00 93.09 5 A 1 ATOM 37 O O . ALA A 1 5 ? -0.365 -1.888 -1.969 1.00 90.55 5 A 1 ATOM 38 C CB . ALA A 1 5 ? 2.458 -3.415 -2.700 1.00 90.95 5 A 1 ATOM 39 N N . LEU A 1 6 ? 0.605 -2.879 -0.197 1.00 91.56 6 A 1 ATOM 40 C CA . LEU A 1 6 ? -0.652 -3.098 0.514 1.00 91.72 6 A 1 ATOM 41 C C . LEU A 1 6 ? -1.248 -1.781 0.995 1.00 92.16 6 A 1 ATOM 42 O O . LEU A 1 6 ? -2.457 -1.562 0.905 1.00 90.16 6 A 1 ATOM 43 C CB . LEU A 1 6 ? -0.421 -4.034 1.705 1.00 90.23 6 A 1 ATOM 44 C CG . LEU A 1 6 ? -0.070 -5.469 1.323 1.00 84.50 6 A 1 ATOM 45 C CD1 . LEU A 1 6 ? 0.340 -6.256 2.561 1.00 81.87 6 A 1 ATOM 46 C CD2 . LEU A 1 6 ? -1.256 -6.150 0.648 1.00 80.08 6 A 1 ATOM 47 N N . LEU A 1 7 ? -0.405 -0.909 1.503 1.00 91.15 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -0.844 0.390 2.008 1.00 90.87 7 A 1 ATOM 49 C C . LEU A 1 7 ? -1.311 1.288 0.868 1.00 91.48 7 A 1 ATOM 50 O O . LEU A 1 7 ? -2.266 2.053 1.011 1.00 89.68 7 A 1 ATOM 51 C CB . LEU A 1 7 ? 0.299 1.037 2.799 1.00 89.16 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -0.156 2.048 3.842 1.00 85.02 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? 0.840 2.109 4.993 1.00 83.05 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -0.312 3.433 3.231 1.00 81.29 7 A 1 ATOM 55 N N . LEU A 1 8 ? -0.658 1.180 -0.268 1.00 90.96 8 A 1 ATOM 56 C CA . LEU A 1 8 ? -1.013 1.962 -1.448 1.00 91.42 8 A 1 ATOM 57 C C . LEU A 1 8 ? -2.382 1.563 -1.985 1.00 91.56 8 A 1 ATOM 58 O O . LEU A 1 8 ? -3.149 2.409 -2.441 1.00 89.15 8 A 1 ATOM 59 C CB . LEU A 1 8 ? 0.049 1.775 -2.534 1.00 89.78 8 A 1 ATOM 60 C CG . LEU A 1 8 ? -0.126 2.671 -3.753 1.00 85.26 8 A 1 ATOM 61 C CD1 . LEU A 1 8 ? 0.159 4.125 -3.392 1.00 82.86 8 A 1 ATOM 62 C CD2 . LEU A 1 8 ? 0.803 2.224 -4.875 1.00 82.01 8 A 1 ATOM 63 N N . MET A 1 9 ? -2.689 0.267 -1.917 1.00 88.10 9 A 1 ATOM 64 C CA . MET A 1 9 ? -3.972 -0.252 -2.391 1.00 88.01 9 A 1 ATOM 65 C C . MET A 1 9 ? -5.140 0.356 -1.622 1.00 87.90 9 A 1 ATOM 66 O O . MET A 1 9 ? -6.202 0.600 -2.185 1.00 83.69 9 A 1 ATOM 67 C CB . MET A 1 9 ? -4.006 -1.778 -2.269 1.00 85.18 9 A 1 ATOM 68 C CG . MET A 1 9 ? -3.145 -2.461 -3.317 1.00 79.30 9 A 1 ATOM 69 S SD . MET A 1 9 ? -3.837 -2.303 -4.957 1.00 74.20 9 A 1 ATOM 70 C CE . MET A 1 9 ? -2.491 -2.974 -5.935 1.00 66.46 9 A 1 ATOM 71 N N . THR A 1 10 ? -4.932 0.610 -0.343 1.00 86.98 10 A 1 ATOM 72 C CA . THR A 1 10 ? -5.963 1.211 0.499 1.00 87.21 10 A 1 ATOM 73 C C . THR A 1 10 ? -6.296 2.625 0.030 1.00 87.57 10 A 1 ATOM 74 O O . THR A 1 10 ? -7.455 3.041 0.048 1.00 81.90 10 A 1 ATOM 75 C CB . THR A 1 10 ? -5.511 1.251 1.965 1.00 84.23 10 A 1 ATOM 76 O OG1 . THR A 1 10 ? -5.035 -0.030 2.366 1.00 78.03 10 A 1 ATOM 77 C CG2 . THR A 1 10 ? -6.654 1.659 2.873 1.00 78.58 10 A 1 ATOM 78 N N . GLY A 1 11 ? -5.296 3.355 -0.405 1.00 86.38 11 A 1 ATOM 79 C CA . GLY A 1 11 ? -5.493 4.716 -0.884 1.00 86.06 11 A 1 ATOM 80 C C . GLY A 1 11 ? -6.138 4.774 -2.256 1.00 86.90 11 A 1 ATOM 81 O O . GLY A 1 11 ? -6.866 5.718 -2.567 1.00 84.50 11 A 1 ATOM 82 N N . VAL A 1 12 ? -5.883 3.759 -3.081 1.00 85.89 12 A 1 ATOM 83 C CA . VAL A 1 12 ? -6.439 3.694 -4.433 1.00 86.47 12 A 1 ATOM 84 C C . VAL A 1 12 ? -7.888 3.218 -4.417 1.00 87.34 12 A 1 ATOM 85 O O . VAL A 1 12 ? -8.744 3.756 -5.128 1.00 82.88 12 A 1 ATOM 86 C CB . VAL A 1 12 ? -5.598 2.773 -5.331 1.00 82.93 12 A 1 ATOM 87 C CG1 . VAL A 1 12 ? -6.225 2.649 -6.716 1.00 75.14 12 A 1 ATOM 88 C CG2 . VAL A 1 12 ? -4.179 3.299 -5.454 1.00 77.35 12 A 1 ATOM 89 N N . GLU A 1 13 ? -8.158 2.199 -3.596 1.00 81.22 13 A 1 ATOM 90 C CA . GLU A 1 13 ? -9.495 1.615 -3.525 1.00 80.87 13 A 1 ATOM 91 C C . GLU A 1 13 ? -10.416 2.415 -2.612 1.00 80.02 13 A 1 ATOM 92 O O . GLU A 1 13 ? -11.553 2.727 -2.979 1.00 73.78 13 A 1 ATOM 93 C CB . GLU A 1 13 ? -9.402 0.167 -3.030 1.00 75.30 13 A 1 ATOM 94 C CG . GLU A 1 13 ? -10.731 -0.557 -3.100 1.00 68.95 13 A 1 ATOM 95 C CD . GLU A 1 13 ? -10.629 -1.979 -2.589 1.00 65.52 13 A 1 ATOM 96 O OE1 . GLU A 1 13 ? -10.324 -2.151 -1.398 1.00 58.56 13 A 1 ATOM 97 O OE2 . GLU A 1 13 ? -10.849 -2.910 -3.377 1.00 60.84 13 A 1 ATOM 98 N N . SER A 1 14 ? -9.921 2.740 -1.441 1.00 79.87 14 A 1 ATOM 99 C CA . SER A 1 14 ? -10.708 3.447 -0.437 1.00 79.92 14 A 1 ATOM 100 C C . SER A 1 14 ? -10.274 4.899 -0.337 1.00 76.90 14 A 1 ATOM 101 O O . SER A 1 14 ? -11.120 5.799 -0.550 1.00 70.80 14 A 1 ATOM 102 C CB . SER A 1 14 ? -10.574 2.753 0.921 1.00 72.86 14 A 1 ATOM 103 O OG . SER A 1 14 ? -11.451 3.331 1.860 1.00 67.98 14 A 1 ATOM 104 O OXT . SER A 1 14 ? -9.099 5.121 -0.047 1.00 68.86 14 A 1 #