# 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_spkb20202 # _entry.id spkb20202 # 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 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "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 ARG 3 1 n ARG 4 1 n ALA 5 1 n LEU 6 1 n LEU 7 1 n CYS 8 1 n LEU 9 1 n ALA 10 1 n VAL 11 1 n ALA 12 1 n GLY 13 1 n LEU 14 1 n VAL 15 1 n CYS 16 1 n ALA 17 # _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 @ 2025-07-10 12:05:01)" _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 92.64 _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 83.69 1 1 A LEU 2 2 90.93 1 2 A ARG 3 2 88.28 1 3 A ARG 4 2 86.90 1 4 A ALA 5 2 96.58 1 5 A LEU 6 2 93.99 1 6 A LEU 7 2 94.60 1 7 A CYS 8 2 95.79 1 8 A LEU 9 2 94.88 1 9 A ALA 10 2 97.14 1 10 A VAL 11 2 96.35 1 11 A ALA 12 2 97.22 1 12 A GLY 13 2 97.31 1 13 A LEU 14 2 95.29 1 14 A VAL 15 2 95.14 1 15 A CYS 16 2 94.70 1 16 A ALA 17 2 87.95 1 17 # _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 ARG . 3 A 3 A 4 1 n ARG . 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 CYS . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n CYS . 16 A 16 A 17 1 n ALA . 17 A 17 # _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 ? -1.597 6.518 10.941 1.00 88.40 1 A 1 ATOM 2 C CA . MET A 1 1 ? -0.223 6.492 10.406 1.00 89.85 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.037 5.202 9.635 1.00 92.09 1 A 1 ATOM 4 O O . MET A 1 1 ? 0.713 5.207 8.609 1.00 88.40 1 A 1 ATOM 5 C CB . MET A 1 1 ? 0.789 6.619 11.548 1.00 84.72 1 A 1 ATOM 6 C CG . MET A 1 1 ? 0.663 7.937 12.303 1.00 80.16 1 A 1 ATOM 7 S SD . MET A 1 1 ? 1.780 8.014 13.701 1.00 77.82 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.207 9.503 14.495 1.00 68.12 1 A 1 ATOM 9 N N . LEU A 1 2 ? -0.513 4.105 10.126 1.00 93.65 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -0.342 2.812 9.470 1.00 94.43 2 A 1 ATOM 11 C C . LEU A 1 2 ? -1.304 2.644 8.298 1.00 95.75 2 A 1 ATOM 12 O O . LEU A 1 2 ? -1.167 1.719 7.497 1.00 93.63 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -0.517 1.681 10.481 1.00 93.27 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -1.476 1.993 11.626 1.00 89.45 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -2.908 1.685 11.218 1.00 84.65 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -1.089 1.182 12.851 1.00 82.59 2 A 1 ATOM 17 N N . ARG A 1 3 ? -2.284 3.549 8.200 1.00 95.59 3 A 1 ATOM 18 C CA . ARG A 1 3 ? -3.248 3.499 7.103 1.00 96.25 3 A 1 ATOM 19 C C . ARG A 1 3 ? -2.564 3.746 5.767 1.00 97.00 3 A 1 ATOM 20 O O . ARG A 1 3 ? -2.925 3.149 4.750 1.00 95.88 3 A 1 ATOM 21 C CB . ARG A 1 3 ? -4.351 4.546 7.313 1.00 95.46 3 A 1 ATOM 22 C CG . ARG A 1 3 ? -5.282 4.206 8.448 1.00 90.94 3 A 1 ATOM 23 C CD . ARG A 1 3 ? -5.122 5.191 9.585 1.00 88.06 3 A 1 ATOM 24 N NE . ARG A 1 3 ? -5.910 6.416 9.406 1.00 82.51 3 A 1 ATOM 25 C CZ . ARG A 1 3 ? -5.430 7.637 9.558 1.00 81.42 3 A 1 ATOM 26 N NH1 . ARG A 1 3 ? -4.173 7.838 9.868 1.00 73.80 3 A 1 ATOM 27 N NH2 . ARG A 1 3 ? -6.228 8.681 9.393 1.00 74.15 3 A 1 ATOM 28 N N . ARG A 1 4 ? -1.584 4.641 5.774 1.00 95.13 4 A 1 ATOM 29 C CA . ARG A 1 4 ? -0.837 4.971 4.558 1.00 95.73 4 A 1 ATOM 30 C C . ARG A 1 4 ? -0.059 3.758 4.060 1.00 96.63 4 A 1 ATOM 31 O O . ARG A 1 4 ? -0.043 3.470 2.863 1.00 95.59 4 A 1 ATOM 32 C CB . ARG A 1 4 ? 0.128 6.125 4.834 1.00 94.43 4 A 1 ATOM 33 C CG . ARG A 1 4 ? -0.582 7.455 5.050 1.00 89.21 4 A 1 ATOM 34 C CD . ARG A 1 4 ? -0.902 8.115 3.713 1.00 85.47 4 A 1 ATOM 35 N NE . ARG A 1 4 ? -1.382 9.492 3.883 1.00 80.78 4 A 1 ATOM 36 C CZ . ARG A 1 4 ? -1.502 10.364 2.889 1.00 79.18 4 A 1 ATOM 37 N NH1 . ARG A 1 4 ? -1.200 10.025 1.659 1.00 72.58 4 A 1 ATOM 38 N NH2 . ARG A 1 4 ? -1.940 11.592 3.133 1.00 71.22 4 A 1 ATOM 39 N N . ALA A 1 5 ? 0.587 3.060 4.977 1.00 96.59 5 A 1 ATOM 40 C CA . ALA A 1 5 ? 1.367 1.872 4.638 1.00 96.63 5 A 1 ATOM 41 C C . ALA A 1 5 ? 0.465 0.775 4.076 1.00 97.13 5 A 1 ATOM 42 O O . ALA A 1 5 ? 0.810 0.124 3.089 1.00 96.38 5 A 1 ATOM 43 C CB . ALA A 1 5 ? 2.109 1.372 5.867 1.00 96.16 5 A 1 ATOM 44 N N . LEU A 1 6 ? -0.693 0.592 4.706 1.00 96.39 6 A 1 ATOM 45 C CA . LEU A 1 6 ? -1.650 -0.414 4.260 1.00 96.55 6 A 1 ATOM 46 C C . LEU A 1 6 ? -2.184 -0.081 2.872 1.00 97.04 6 A 1 ATOM 47 O O . LEU A 1 6 ? -2.347 -0.969 2.032 1.00 96.64 6 A 1 ATOM 48 C CB . LEU A 1 6 ? -2.804 -0.506 5.259 1.00 96.55 6 A 1 ATOM 49 C CG . LEU A 1 6 ? -2.612 -1.559 6.342 1.00 91.78 6 A 1 ATOM 50 C CD1 . LEU A 1 6 ? -3.575 -1.330 7.495 1.00 88.30 6 A 1 ATOM 51 C CD2 . LEU A 1 6 ? -2.823 -2.951 5.753 1.00 88.67 6 A 1 ATOM 52 N N . LEU A 1 7 ? -2.453 1.195 2.640 1.00 96.71 7 A 1 ATOM 53 C CA . LEU A 1 7 ? -2.947 1.652 1.345 1.00 96.68 7 A 1 ATOM 54 C C . LEU A 1 7 ? -1.922 1.394 0.248 1.00 97.28 7 A 1 ATOM 55 O O . LEU A 1 7 ? -2.271 0.923 -0.839 1.00 97.00 7 A 1 ATOM 56 C CB . LEU A 1 7 ? -3.275 3.143 1.414 1.00 96.54 7 A 1 ATOM 57 C CG . LEU A 1 7 ? -4.741 3.452 1.711 1.00 91.97 7 A 1 ATOM 58 C CD1 . LEU A 1 7 ? -4.898 4.873 2.236 1.00 90.16 7 A 1 ATOM 59 C CD2 . LEU A 1 7 ? -5.583 3.262 0.460 1.00 90.43 7 A 1 ATOM 60 N N . CYS A 1 8 ? -0.670 1.707 0.535 1.00 96.61 8 A 1 ATOM 61 C CA . CYS A 1 8 ? 0.407 1.493 -0.424 1.00 96.67 8 A 1 ATOM 62 C C . CYS A 1 8 ? 0.545 0.013 -0.768 1.00 97.08 8 A 1 ATOM 63 O O . CYS A 1 8 ? 0.707 -0.354 -1.930 1.00 96.42 8 A 1 ATOM 64 C CB . CYS A 1 8 ? 1.726 2.024 0.142 1.00 96.01 8 A 1 ATOM 65 S SG . CYS A 1 8 ? 1.913 3.814 -0.071 1.00 91.97 8 A 1 ATOM 66 N N . LEU A 1 9 ? 0.478 -0.826 0.265 1.00 96.77 9 A 1 ATOM 67 C CA . LEU A 1 9 ? 0.601 -2.267 0.076 1.00 96.92 9 A 1 ATOM 68 C C . LEU A 1 9 ? -0.591 -2.809 -0.709 1.00 97.66 9 A 1 ATOM 69 O O . LEU A 1 9 ? -0.436 -3.667 -1.578 1.00 97.27 9 A 1 ATOM 70 C CB . LEU A 1 9 ? 0.702 -2.972 1.437 1.00 96.40 9 A 1 ATOM 71 C CG . LEU A 1 9 ? 2.126 -3.300 1.884 1.00 92.68 9 A 1 ATOM 72 C CD1 . LEU A 1 9 ? 2.739 -4.334 0.950 1.00 90.69 9 A 1 ATOM 73 C CD2 . LEU A 1 9 ? 2.981 -2.051 1.923 1.00 90.67 9 A 1 ATOM 74 N N . ALA A 1 10 ? -1.772 -2.295 -0.400 1.00 97.08 10 A 1 ATOM 75 C CA . ALA A 1 10 ? -2.991 -2.719 -1.080 1.00 97.10 10 A 1 ATOM 76 C C . ALA A 1 10 ? -2.935 -2.366 -2.565 1.00 97.74 10 A 1 ATOM 77 O O . ALA A 1 10 ? -3.332 -3.167 -3.415 1.00 97.25 10 A 1 ATOM 78 C CB . ALA A 1 10 ? -4.201 -2.062 -0.430 1.00 96.54 10 A 1 ATOM 79 N N . VAL A 1 11 ? -2.440 -1.175 -2.861 1.00 97.34 11 A 1 ATOM 80 C CA . VAL A 1 11 ? -2.317 -0.722 -4.246 1.00 97.44 11 A 1 ATOM 81 C C . VAL A 1 11 ? -1.338 -1.604 -5.010 1.00 97.75 11 A 1 ATOM 82 O O . VAL A 1 11 ? -1.603 -2.006 -6.146 1.00 97.35 11 A 1 ATOM 83 C CB . VAL A 1 11 ? -1.861 0.749 -4.309 1.00 96.82 11 A 1 ATOM 84 C CG1 . VAL A 1 11 ? -1.582 1.167 -5.745 1.00 93.52 11 A 1 ATOM 85 C CG2 . VAL A 1 11 ? -2.916 1.657 -3.698 1.00 94.20 11 A 1 ATOM 86 N N . ALA A 1 12 ? -0.205 -1.894 -4.383 1.00 97.66 12 A 1 ATOM 87 C CA . ALA A 1 12 ? 0.816 -2.738 -5.008 1.00 97.44 12 A 1 ATOM 88 C C . ALA A 1 12 ? 0.271 -4.140 -5.274 1.00 97.77 12 A 1 ATOM 89 O O . ALA A 1 12 ? 0.578 -4.749 -6.301 1.00 96.78 12 A 1 ATOM 90 C CB . ALA A 1 12 ? 2.048 -2.814 -4.115 1.00 96.44 12 A 1 ATOM 91 N N . GLY A 1 13 ? -0.526 -4.635 -4.345 1.00 97.29 13 A 1 ATOM 92 C CA . GLY A 1 13 ? -1.111 -5.962 -4.480 1.00 97.23 13 A 1 ATOM 93 C C . GLY A 1 13 ? -2.142 -6.032 -5.593 1.00 97.69 13 A 1 ATOM 94 O O . GLY A 1 13 ? -2.138 -6.963 -6.396 1.00 97.03 13 A 1 ATOM 95 N N . LEU A 1 14 ? -3.035 -5.047 -5.644 1.00 96.80 14 A 1 ATOM 96 C CA . LEU A 1 14 ? -4.077 -5.015 -6.671 1.00 97.07 14 A 1 ATOM 97 C C . LEU A 1 14 ? -3.479 -4.800 -8.058 1.00 97.52 14 A 1 ATOM 98 O O . LEU A 1 14 ? -4.042 -5.250 -9.059 1.00 96.14 14 A 1 ATOM 99 C CB . LEU A 1 14 ? -5.098 -3.914 -6.353 1.00 96.68 14 A 1 ATOM 100 C CG . LEU A 1 14 ? -4.594 -2.483 -6.546 1.00 94.63 14 A 1 ATOM 101 C CD1 . LEU A 1 14 ? -4.892 -1.986 -7.952 1.00 92.22 14 A 1 ATOM 102 C CD2 . LEU A 1 14 ? -5.254 -1.565 -5.528 1.00 91.26 14 A 1 ATOM 103 N N . VAL A 1 15 ? -2.353 -4.099 -8.123 1.00 96.99 15 A 1 ATOM 104 C CA . VAL A 1 15 ? -1.678 -3.847 -9.397 1.00 96.68 15 A 1 ATOM 105 C C . VAL A 1 15 ? -1.100 -5.142 -9.950 1.00 96.89 15 A 1 ATOM 106 O O . VAL A 1 15 ? -1.162 -5.396 -11.159 1.00 95.64 15 A 1 ATOM 107 C CB . VAL A 1 15 ? -0.562 -2.794 -9.235 1.00 95.62 15 A 1 ATOM 108 C CG1 . VAL A 1 15 ? 0.349 -2.773 -10.459 1.00 91.66 15 A 1 ATOM 109 C CG2 . VAL A 1 15 ? -1.160 -1.415 -9.020 1.00 92.53 15 A 1 ATOM 110 N N . CYS A 1 16 ? -0.532 -5.956 -9.077 1.00 95.44 16 A 1 ATOM 111 C CA . CYS A 1 16 ? 0.052 -7.234 -9.478 1.00 96.10 16 A 1 ATOM 112 C C . CYS A 1 16 ? -1.022 -8.260 -9.827 1.00 96.49 16 A 1 ATOM 113 O O . CYS A 1 16 ? -0.777 -9.188 -10.596 1.00 94.93 16 A 1 ATOM 114 C CB . CYS A 1 16 ? 0.944 -7.784 -8.364 1.00 94.85 16 A 1 ATOM 115 S SG . CYS A 1 16 ? 2.701 -7.473 -8.651 1.00 90.42 16 A 1 ATOM 116 N N . ALA A 1 17 ? -2.195 -8.085 -9.251 1.00 93.02 17 A 1 ATOM 117 C CA . ALA A 1 17 ? -3.309 -8.992 -9.490 1.00 91.67 17 A 1 ATOM 118 C C . ALA A 1 17 ? -3.982 -8.706 -10.836 1.00 90.24 17 A 1 ATOM 119 O O . ALA A 1 17 ? -3.604 -7.740 -11.520 1.00 85.54 17 A 1 ATOM 120 C CB . ALA A 1 17 ? -4.308 -8.883 -8.344 1.00 88.02 17 A 1 ATOM 121 O OXT . ALA A 1 17 ? -4.898 -9.442 -11.213 1.00 79.24 17 A 1 #