# 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_spkb36299 # _entry.id spkb36299 # 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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "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 GLN 2 1 n LYS 3 1 n LEU 4 1 n VAL 5 1 n LEU 6 1 n THR 7 1 n LEU 8 1 n LEU 9 1 n VAL 10 1 n THR 11 1 n SER 12 1 n LEU 13 1 n LEU 14 1 n ALA 15 1 n GLY 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 @ 2025-07-05 00:42:10)" _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 96.61 _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 93.03 1 1 A GLN 2 2 93.62 1 2 A LYS 3 2 94.05 1 3 A LEU 4 2 96.97 1 4 A VAL 5 2 98.29 1 5 A LEU 6 2 97.18 1 6 A THR 7 2 98.12 1 7 A LEU 8 2 97.60 1 8 A LEU 9 2 97.29 1 9 A VAL 10 2 98.43 1 10 A THR 11 2 98.25 1 11 A SER 12 2 98.27 1 12 A LEU 13 2 97.30 1 13 A LEU 14 2 97.37 1 14 A ALA 15 2 98.40 1 15 A GLY 16 2 92.73 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 LEU . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n GLY . 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 ? -5.100 -7.287 7.038 1.00 97.10 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.794 -6.633 7.209 1.00 97.55 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.274 -6.073 5.888 1.00 97.57 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.213 -5.465 5.835 1.00 96.66 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.779 -7.627 7.777 1.00 96.50 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.991 -7.872 9.256 1.00 92.59 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.728 -8.941 9.944 1.00 88.01 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.309 -8.011 11.402 1.00 78.23 1 A 1 ATOM 9 N N . GLN A 1 2 ? -4.032 -6.280 4.862 1.00 97.78 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -3.654 -5.779 3.541 1.00 98.07 2 A 1 ATOM 11 C C . GLN A 1 2 ? -3.626 -4.253 3.525 1.00 98.21 2 A 1 ATOM 12 O O . GLN A 1 2 ? -2.941 -3.637 2.707 1.00 97.00 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -4.650 -6.294 2.503 1.00 97.40 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -4.611 -7.811 2.378 1.00 93.43 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -5.817 -8.347 1.642 1.00 91.58 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -6.437 -7.645 0.859 1.00 85.54 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -6.172 -9.591 1.889 1.00 83.53 2 A 1 ATOM 18 N N . LYS A 1 3 ? -4.383 -3.652 4.448 1.00 98.20 3 A 1 ATOM 19 C CA . LYS A 1 3 ? -4.430 -2.197 4.542 1.00 98.45 3 A 1 ATOM 20 C C . LYS A 1 3 ? -3.047 -1.642 4.864 1.00 98.65 3 A 1 ATOM 21 O O . LYS A 1 3 ? -2.703 -0.539 4.437 1.00 98.51 3 A 1 ATOM 22 C CB . LYS A 1 3 ? -5.429 -1.754 5.611 1.00 98.11 3 A 1 ATOM 23 C CG . LYS A 1 3 ? -6.878 -1.776 5.128 1.00 94.67 3 A 1 ATOM 24 C CD . LYS A 1 3 ? -7.408 -3.194 4.991 1.00 92.18 3 A 1 ATOM 25 C CE . LYS A 1 3 ? -8.874 -3.225 4.613 1.00 86.97 3 A 1 ATOM 26 N NZ . LYS A 1 3 ? -9.387 -4.616 4.573 1.00 80.69 3 A 1 ATOM 27 N N . LEU A 1 4 ? -2.277 -2.386 5.620 1.00 98.21 4 A 1 ATOM 28 C CA . LEU A 1 4 ? -0.931 -1.966 5.994 1.00 98.45 4 A 1 ATOM 29 C C . LEU A 1 4 ? -0.075 -1.775 4.747 1.00 98.66 4 A 1 ATOM 30 O O . LEU A 1 4 ? 0.623 -0.768 4.602 1.00 98.54 4 A 1 ATOM 31 C CB . LEU A 1 4 ? -0.296 -3.009 6.926 1.00 98.43 4 A 1 ATOM 32 C CG . LEU A 1 4 ? 0.872 -2.491 7.765 1.00 96.37 4 A 1 ATOM 33 C CD1 . LEU A 1 4 ? 2.091 -2.205 6.905 1.00 93.69 4 A 1 ATOM 34 C CD2 . LEU A 1 4 ? 0.449 -1.234 8.518 1.00 93.44 4 A 1 ATOM 35 N N . VAL A 1 5 ? -0.149 -2.740 3.857 1.00 98.75 5 A 1 ATOM 36 C CA . VAL A 1 5 ? 0.608 -2.682 2.607 1.00 98.77 5 A 1 ATOM 37 C C . VAL A 1 5 ? 0.145 -1.503 1.762 1.00 98.81 5 A 1 ATOM 38 O O . VAL A 1 5 ? 0.953 -0.790 1.157 1.00 98.73 5 A 1 ATOM 39 C CB . VAL A 1 5 ? 0.440 -3.983 1.810 1.00 98.64 5 A 1 ATOM 40 C CG1 . VAL A 1 5 ? 1.247 -3.925 0.526 1.00 97.24 5 A 1 ATOM 41 C CG2 . VAL A 1 5 ? 0.863 -5.173 2.653 1.00 97.11 5 A 1 ATOM 42 N N . LEU A 1 6 ? -1.165 -1.310 1.740 1.00 98.83 6 A 1 ATOM 43 C CA . LEU A 1 6 ? -1.744 -0.201 0.986 1.00 98.83 6 A 1 ATOM 44 C C . LEU A 1 6 ? -1.260 1.131 1.543 1.00 98.85 6 A 1 ATOM 45 O O . LEU A 1 6 ? -0.898 2.037 0.789 1.00 98.81 6 A 1 ATOM 46 C CB . LEU A 1 6 ? -3.267 -0.270 1.057 1.00 98.74 6 A 1 ATOM 47 C CG . LEU A 1 6 ? -3.968 0.740 0.149 1.00 95.06 6 A 1 ATOM 48 C CD1 . LEU A 1 6 ? -3.741 0.388 -1.315 1.00 93.78 6 A 1 ATOM 49 C CD2 . LEU A 1 6 ? -5.462 0.770 0.456 1.00 94.55 6 A 1 ATOM 50 N N . THR A 1 7 ? -1.264 1.252 2.863 1.00 98.83 7 A 1 ATOM 51 C CA . THR A 1 7 ? -0.822 2.475 3.531 1.00 98.82 7 A 1 ATOM 52 C C . THR A 1 7 ? 0.636 2.769 3.195 1.00 98.84 7 A 1 ATOM 53 O O . THR A 1 7 ? 1.003 3.918 2.928 1.00 98.79 7 A 1 ATOM 54 C CB . THR A 1 7 ? -0.977 2.346 5.051 1.00 98.76 7 A 1 ATOM 55 O OG1 . THR A 1 7 ? -2.338 2.072 5.371 1.00 96.85 7 A 1 ATOM 56 C CG2 . THR A 1 7 ? -0.570 3.638 5.753 1.00 95.93 7 A 1 ATOM 57 N N . LEU A 1 8 ? 1.444 1.739 3.208 1.00 98.82 8 A 1 ATOM 58 C CA . LEU A 1 8 ? 2.863 1.886 2.895 1.00 98.79 8 A 1 ATOM 59 C C . LEU A 1 8 ? 3.050 2.358 1.456 1.00 98.82 8 A 1 ATOM 60 O O . LEU A 1 8 ? 3.890 3.216 1.176 1.00 98.74 8 A 1 ATOM 61 C CB . LEU A 1 8 ? 3.574 0.549 3.104 1.00 98.75 8 A 1 ATOM 62 C CG . LEU A 1 8 ? 5.086 0.610 2.892 1.00 96.63 8 A 1 ATOM 63 C CD1 . LEU A 1 8 ? 5.736 1.501 3.940 1.00 94.63 8 A 1 ATOM 64 C CD2 . LEU A 1 8 ? 5.681 -0.787 2.954 1.00 95.66 8 A 1 ATOM 65 N N . LEU A 1 9 ? 2.255 1.808 0.571 1.00 98.79 9 A 1 ATOM 66 C CA . LEU A 1 9 ? 2.328 2.178 -0.841 1.00 98.74 9 A 1 ATOM 67 C C . LEU A 1 9 ? 1.911 3.631 -1.037 1.00 98.78 9 A 1 ATOM 68 O O . LEU A 1 9 ? 2.566 4.389 -1.762 1.00 98.70 9 A 1 ATOM 69 C CB . LEU A 1 9 ? 1.435 1.235 -1.652 1.00 98.66 9 A 1 ATOM 70 C CG . LEU A 1 9 ? 1.652 1.340 -3.163 1.00 95.95 9 A 1 ATOM 71 C CD1 . LEU A 1 9 ? 1.391 -0.009 -3.820 1.00 93.96 9 A 1 ATOM 72 C CD2 . LEU A 1 9 ? 0.729 2.381 -3.769 1.00 94.71 9 A 1 ATOM 73 N N . VAL A 1 10 ? 0.816 4.019 -0.386 1.00 98.80 10 A 1 ATOM 74 C CA . VAL A 1 10 ? 0.313 5.389 -0.487 1.00 98.77 10 A 1 ATOM 75 C C . VAL A 1 10 ? 1.323 6.377 0.082 1.00 98.80 10 A 1 ATOM 76 O O . VAL A 1 10 ? 1.582 7.426 -0.515 1.00 98.70 10 A 1 ATOM 77 C CB . VAL A 1 10 ? -1.033 5.535 0.246 1.00 98.63 10 A 1 ATOM 78 C CG1 . VAL A 1 10 ? -1.483 6.992 0.268 1.00 97.55 10 A 1 ATOM 79 C CG2 . VAL A 1 10 ? -2.096 4.685 -0.432 1.00 97.78 10 A 1 ATOM 80 N N . THR A 1 11 ? 1.874 6.054 1.235 1.00 98.86 11 A 1 ATOM 81 C CA . THR A 1 11 ? 2.840 6.943 1.872 1.00 98.81 11 A 1 ATOM 82 C C . THR A 1 11 ? 4.068 7.122 0.987 1.00 98.82 11 A 1 ATOM 83 O O . THR A 1 11 ? 4.676 8.192 0.976 1.00 98.68 11 A 1 ATOM 84 C CB . THR A 1 11 ? 3.252 6.419 3.257 1.00 98.67 11 A 1 ATOM 85 O OG1 . THR A 1 11 ? 4.032 7.418 3.921 1.00 97.08 11 A 1 ATOM 86 C CG2 . THR A 1 11 ? 4.084 5.164 3.158 1.00 96.81 11 A 1 ATOM 87 N N . SER A 1 12 ? 4.407 6.096 0.241 1.00 98.84 12 A 1 ATOM 88 C CA . SER A 1 12 ? 5.538 6.161 -0.680 1.00 98.82 12 A 1 ATOM 89 C C . SER A 1 12 ? 5.274 7.196 -1.770 1.00 98.85 12 A 1 ATOM 90 O O . SER A 1 12 ? 6.155 7.981 -2.121 1.00 98.70 12 A 1 ATOM 91 C CB . SER A 1 12 ? 5.783 4.796 -1.316 1.00 98.67 12 A 1 ATOM 92 O OG . SER A 1 12 ? 6.941 4.835 -2.112 1.00 95.75 12 A 1 ATOM 93 N N . LEU A 1 13 ? 4.052 7.201 -2.279 1.00 98.82 13 A 1 ATOM 94 C CA . LEU A 1 13 ? 3.658 8.159 -3.307 1.00 98.78 13 A 1 ATOM 95 C C . LEU A 1 13 ? 3.650 9.575 -2.745 1.00 98.81 13 A 1 ATOM 96 O O . LEU A 1 13 ? 4.073 10.526 -3.406 1.00 98.58 13 A 1 ATOM 97 C CB . LEU A 1 13 ? 2.265 7.804 -3.844 1.00 98.64 13 A 1 ATOM 98 C CG . LEU A 1 13 ? 2.265 6.877 -5.062 1.00 96.31 13 A 1 ATOM 99 C CD1 . LEU A 1 13 ? 2.897 7.582 -6.248 1.00 94.00 13 A 1 ATOM 100 C CD2 . LEU A 1 13 ? 3.004 5.591 -4.764 1.00 94.46 13 A 1 ATOM 101 N N . LEU A 1 14 ? 3.141 9.709 -1.517 1.00 98.80 14 A 1 ATOM 102 C CA . LEU A 1 14 ? 3.080 11.007 -0.855 1.00 98.73 14 A 1 ATOM 103 C C . LEU A 1 14 ? 4.474 11.509 -0.518 1.00 98.75 14 A 1 ATOM 104 O O . LEU A 1 14 ? 4.748 12.710 -0.608 1.00 98.54 14 A 1 ATOM 105 C CB . LEU A 1 14 ? 2.249 10.887 0.425 1.00 98.56 14 A 1 ATOM 106 C CG . LEU A 1 14 ? 0.763 10.637 0.173 1.00 96.83 14 A 1 ATOM 107 C CD1 . LEU A 1 14 ? 0.069 10.267 1.474 1.00 94.41 14 A 1 ATOM 108 C CD2 . LEU A 1 14 ? 0.110 11.862 -0.435 1.00 94.37 14 A 1 ATOM 109 N N . ALA A 1 15 ? 5.341 10.605 -0.126 1.00 98.64 15 A 1 ATOM 110 C CA . ALA A 1 15 ? 6.714 10.956 0.231 1.00 98.55 15 A 1 ATOM 111 C C . ALA A 1 15 ? 7.440 11.566 -0.956 1.00 98.62 15 A 1 ATOM 112 O O . ALA A 1 15 ? 8.173 12.547 -0.803 1.00 98.15 15 A 1 ATOM 113 C CB . ALA A 1 15 ? 7.455 9.723 0.733 1.00 98.04 15 A 1 ATOM 114 N N . GLY A 1 16 ? 7.200 10.990 -2.142 1.00 96.64 16 A 1 ATOM 115 C CA . GLY A 1 16 ? 7.836 11.498 -3.354 1.00 94.67 16 A 1 ATOM 116 C C . GLY A 1 16 ? 9.352 11.413 -3.259 1.00 92.09 16 A 1 ATOM 117 O O . GLY A 1 16 ? 9.991 12.437 -3.013 1.00 88.11 16 A 1 ATOM 118 O OXT . GLY A 1 16 ? 9.887 10.308 -3.464 1.00 92.15 16 A 1 #