# 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_spkb36202 # _entry.id spkb36202 # 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" "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" # _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 LEU 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n ALA 7 1 n SER 8 1 n LEU 9 1 n LEU 10 1 n SER 11 1 n ALA 12 1 n ALA 13 1 n ALA 14 1 n ALA 15 # _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 18:20:35)" _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 94.76 _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 86.65 1 1 A LYS 2 2 92.17 1 2 A LEU 3 2 96.65 1 3 A LEU 4 2 96.66 1 4 A LEU 5 2 96.39 1 5 A LEU 6 2 95.90 1 6 A ALA 7 2 97.70 1 7 A SER 8 2 96.66 1 8 A LEU 9 2 96.62 1 9 A LEU 10 2 95.91 1 10 A SER 11 2 95.51 1 11 A ALA 12 2 97.33 1 12 A ALA 13 2 96.15 1 13 A ALA 14 2 95.75 1 14 A ALA 15 2 87.49 1 15 # _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 LEU . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n SER . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n ALA . 15 A 15 # _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 ? 2.870 9.080 -2.545 1.00 91.81 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.602 9.077 -1.781 1.00 92.40 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.564 7.884 -0.822 1.00 93.09 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.914 6.774 -1.202 1.00 91.62 1 A 1 ATOM 5 C CB . MET A 1 1 ? 0.421 8.994 -2.742 1.00 88.30 1 A 1 ATOM 6 C CG . MET A 1 1 ? 0.275 10.281 -3.547 1.00 84.90 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.119 10.196 -4.679 1.00 81.14 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.007 11.827 -5.415 1.00 69.92 1 A 1 ATOM 9 N N . LYS A 1 2 ? 1.148 8.128 0.406 1.00 96.05 2 A 1 ATOM 10 C CA . LYS A 1 2 ? 1.080 7.069 1.428 1.00 96.40 2 A 1 ATOM 11 C C . LYS A 1 2 ? -0.069 6.096 1.157 1.00 96.86 2 A 1 ATOM 12 O O . LYS A 1 2 ? 0.070 4.896 1.373 1.00 96.68 2 A 1 ATOM 13 C CB . LYS A 1 2 ? 0.915 7.702 2.808 1.00 95.43 2 A 1 ATOM 14 C CG . LYS A 1 2 ? 2.227 8.214 3.370 1.00 92.21 2 A 1 ATOM 15 C CD . LYS A 1 2 ? 2.078 8.620 4.821 1.00 89.50 2 A 1 ATOM 16 C CE . LYS A 1 2 ? 3.423 8.968 5.433 1.00 85.44 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 3.895 10.287 4.962 1.00 80.94 2 A 1 ATOM 18 N N . LEU A 1 3 ? -1.188 6.605 0.702 1.00 97.45 3 A 1 ATOM 19 C CA . LEU A 1 3 ? -2.367 5.778 0.429 1.00 97.86 3 A 1 ATOM 20 C C . LEU A 1 3 ? -2.043 4.715 -0.628 1.00 98.12 3 A 1 ATOM 21 O O . LEU A 1 3 ? -2.382 3.539 -0.475 1.00 97.64 3 A 1 ATOM 22 C CB . LEU A 1 3 ? -3.523 6.680 -0.043 1.00 97.65 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -4.912 6.140 0.277 1.00 96.37 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? -5.158 4.796 -0.388 1.00 94.35 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -5.117 6.037 1.778 1.00 93.72 3 A 1 ATOM 26 N N . LEU A 1 4 ? -1.384 5.129 -1.696 1.00 98.19 4 A 1 ATOM 27 C CA . LEU A 1 4 ? -1.020 4.209 -2.777 1.00 98.23 4 A 1 ATOM 28 C C . LEU A 1 4 ? -0.022 3.162 -2.286 1.00 98.30 4 A 1 ATOM 29 O O . LEU A 1 4 ? -0.114 1.985 -2.649 1.00 97.98 4 A 1 ATOM 30 C CB . LEU A 1 4 ? -0.424 5.011 -3.943 1.00 98.07 4 A 1 ATOM 31 C CG . LEU A 1 4 ? -1.466 5.829 -4.708 1.00 96.00 4 A 1 ATOM 32 C CD1 . LEU A 1 4 ? -0.780 6.869 -5.585 1.00 93.56 4 A 1 ATOM 33 C CD2 . LEU A 1 4 ? -2.318 4.907 -5.582 1.00 92.94 4 A 1 ATOM 34 N N . LEU A 1 5 ? 0.918 3.585 -1.460 1.00 97.93 5 A 1 ATOM 35 C CA . LEU A 1 5 ? 1.925 2.674 -0.921 1.00 97.95 5 A 1 ATOM 36 C C . LEU A 1 5 ? 1.271 1.615 -0.037 1.00 98.10 5 A 1 ATOM 37 O O . LEU A 1 5 ? 1.628 0.437 -0.096 1.00 97.90 5 A 1 ATOM 38 C CB . LEU A 1 5 ? 2.954 3.478 -0.115 1.00 97.85 5 A 1 ATOM 39 C CG . LEU A 1 5 ? 3.894 4.295 -1.003 1.00 95.27 5 A 1 ATOM 40 C CD1 . LEU A 1 5 ? 4.591 5.374 -0.185 1.00 93.31 5 A 1 ATOM 41 C CD2 . LEU A 1 5 ? 4.942 3.384 -1.641 1.00 92.84 5 A 1 ATOM 42 N N . LEU A 1 6 ? 0.322 2.030 0.768 1.00 97.99 6 A 1 ATOM 43 C CA . LEU A 1 6 ? -0.381 1.109 1.661 1.00 97.98 6 A 1 ATOM 44 C C . LEU A 1 6 ? -1.180 0.090 0.852 1.00 98.19 6 A 1 ATOM 45 O O . LEU A 1 6 ? -1.237 -1.089 1.206 1.00 98.02 6 A 1 ATOM 46 C CB . LEU A 1 6 ? -1.312 1.903 2.579 1.00 97.71 6 A 1 ATOM 47 C CG . LEU A 1 6 ? -0.562 2.658 3.677 1.00 93.99 6 A 1 ATOM 48 C CD1 . LEU A 1 6 ? -1.460 3.718 4.303 1.00 91.88 6 A 1 ATOM 49 C CD2 . LEU A 1 6 ? -0.082 1.687 4.754 1.00 91.47 6 A 1 ATOM 50 N N . ALA A 1 7 ? -1.788 0.548 -0.221 1.00 97.82 7 A 1 ATOM 51 C CA . ALA A 1 7 ? -2.579 -0.332 -1.082 1.00 97.70 7 A 1 ATOM 52 C C . ALA A 1 7 ? -1.695 -1.421 -1.694 1.00 98.06 7 A 1 ATOM 53 O O . ALA A 1 7 ? -2.078 -2.592 -1.750 1.00 97.70 7 A 1 ATOM 54 C CB . ALA A 1 7 ? -3.249 0.492 -2.179 1.00 97.21 7 A 1 ATOM 55 N N . SER A 1 8 ? -0.511 -1.038 -2.130 1.00 97.74 8 A 1 ATOM 56 C CA . SER A 1 8 ? 0.436 -1.976 -2.730 1.00 97.75 8 A 1 ATOM 57 C C . SER A 1 8 ? 0.911 -2.993 -1.696 1.00 97.99 8 A 1 ATOM 58 O O . SER A 1 8 ? 1.012 -4.186 -1.983 1.00 97.64 8 A 1 ATOM 59 C CB . SER A 1 8 ? 1.630 -1.213 -3.299 1.00 97.37 8 A 1 ATOM 60 O OG . SER A 1 8 ? 2.480 -2.093 -3.991 1.00 91.44 8 A 1 ATOM 61 N N . LEU A 1 9 ? 1.180 -2.526 -0.497 1.00 98.01 9 A 1 ATOM 62 C CA . LEU A 1 9 ? 1.635 -3.392 0.590 1.00 97.93 9 A 1 ATOM 63 C C . LEU A 1 9 ? 0.562 -4.416 0.945 1.00 98.13 9 A 1 ATOM 64 O O . LEU A 1 9 ? 0.855 -5.596 1.153 1.00 97.68 9 A 1 ATOM 65 C CB . LEU A 1 9 ? 1.961 -2.542 1.821 1.00 97.72 9 A 1 ATOM 66 C CG . LEU A 1 9 ? 2.738 -3.323 2.880 1.00 96.01 9 A 1 ATOM 67 C CD1 . LEU A 1 9 ? 4.234 -3.261 2.591 1.00 93.95 9 A 1 ATOM 68 C CD2 . LEU A 1 9 ? 2.460 -2.764 4.269 1.00 93.53 9 A 1 ATOM 69 N N . LEU A 1 10 ? -0.665 -3.965 1.017 1.00 98.12 10 A 1 ATOM 70 C CA . LEU A 1 10 ? -1.790 -4.835 1.361 1.00 97.90 10 A 1 ATOM 71 C C . LEU A 1 10 ? -1.965 -5.919 0.307 1.00 98.11 10 A 1 ATOM 72 O O . LEU A 1 10 ? -2.201 -7.087 0.632 1.00 97.78 10 A 1 ATOM 73 C CB . LEU A 1 10 ? -3.059 -3.996 1.489 1.00 97.49 10 A 1 ATOM 74 C CG . LEU A 1 10 ? -3.997 -4.509 2.577 1.00 94.65 10 A 1 ATOM 75 C CD1 . LEU A 1 10 ? -4.860 -3.372 3.102 1.00 91.57 10 A 1 ATOM 76 C CD2 . LEU A 1 10 ? -4.875 -5.631 2.050 1.00 91.62 10 A 1 ATOM 77 N N . SER A 1 11 ? -1.848 -5.546 -0.948 1.00 97.84 11 A 1 ATOM 78 C CA . SER A 1 11 ? -1.985 -6.490 -2.055 1.00 97.79 11 A 1 ATOM 79 C C . SER A 1 11 ? -0.876 -7.533 -2.013 1.00 97.91 11 A 1 ATOM 80 O O . SER A 1 11 ? -1.119 -8.720 -2.232 1.00 97.07 11 A 1 ATOM 81 C CB . SER A 1 11 ? -1.948 -5.743 -3.381 1.00 96.79 11 A 1 ATOM 82 O OG . SER A 1 11 ? -2.202 -6.632 -4.441 1.00 85.66 11 A 1 ATOM 83 N N . ALA A 1 12 ? 0.332 -7.099 -1.721 1.00 97.64 12 A 1 ATOM 84 C CA . ALA A 1 12 ? 1.483 -7.998 -1.649 1.00 97.44 12 A 1 ATOM 85 C C . ALA A 1 12 ? 1.316 -9.009 -0.522 1.00 97.86 12 A 1 ATOM 86 O O . ALA A 1 12 ? 1.647 -10.186 -0.679 1.00 97.10 12 A 1 ATOM 87 C CB . ALA A 1 12 ? 2.754 -7.184 -1.440 1.00 96.61 12 A 1 ATOM 88 N N . ALA A 1 13 ? 0.806 -8.560 0.608 1.00 96.73 13 A 1 ATOM 89 C CA . ALA A 1 13 ? 0.595 -9.430 1.761 1.00 96.28 13 A 1 ATOM 90 C C . ALA A 1 13 ? -0.512 -10.441 1.490 1.00 96.80 13 A 1 ATOM 91 O O . ALA A 1 13 ? -0.434 -11.592 1.925 1.00 95.83 13 A 1 ATOM 92 C CB . ALA A 1 13 ? 0.250 -8.588 2.986 1.00 95.12 13 A 1 ATOM 93 N N . ALA A 1 14 ? -1.542 -10.012 0.791 1.00 96.80 14 A 1 ATOM 94 C CA . ALA A 1 14 ? -2.671 -10.879 0.471 1.00 96.25 14 A 1 ATOM 95 C C . ALA A 1 14 ? -2.264 -11.978 -0.500 1.00 96.47 14 A 1 ATOM 96 O O . ALA A 1 14 ? -2.669 -13.137 -0.351 1.00 94.59 14 A 1 ATOM 97 C CB . ALA A 1 14 ? -3.807 -10.052 -0.113 1.00 94.64 14 A 1 ATOM 98 N N . ALA A 1 15 ? -1.476 -11.629 -1.504 1.00 94.19 15 A 1 ATOM 99 C CA . ALA A 1 15 ? -1.026 -12.581 -2.517 1.00 91.47 15 A 1 ATOM 100 C C . ALA A 1 15 ? 0.160 -13.381 -2.001 1.00 89.94 15 A 1 ATOM 101 O O . ALA A 1 15 ? -0.023 -14.533 -1.558 1.00 84.01 15 A 1 ATOM 102 C CB . ALA A 1 15 ? -0.664 -11.841 -3.801 1.00 86.93 15 A 1 ATOM 103 O OXT . ALA A 1 15 ? 1.266 -12.865 -2.040 1.00 78.38 15 A 1 #