# 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_spkb36436 # _entry.id spkb36436 # 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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N ? "L-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" "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 SER 2 1 n LEU 3 1 n HIS 4 1 n GLY 5 1 n ILE 6 1 n LEU 7 1 n ALA 8 1 n SER 9 1 n ALA 10 1 n GLY 11 1 n THR 12 1 n ILE 13 1 n GLY 14 1 n ALA 15 1 n VAL 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 @ 2025-07-08 04:05:04)" _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 90.59 _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 73.77 1 1 A SER 2 2 81.18 1 2 A LEU 3 2 90.77 1 3 A HIS 4 2 90.83 1 4 A GLY 5 2 95.76 1 5 A ILE 6 2 92.62 1 6 A LEU 7 2 92.13 1 7 A ALA 8 2 94.81 1 8 A SER 9 2 93.27 1 9 A ALA 10 2 95.04 1 10 A GLY 11 2 95.91 1 11 A THR 12 2 94.33 1 12 A ILE 13 2 92.75 1 13 A GLY 14 2 95.02 1 14 A ALA 15 2 93.76 1 15 A VAL 16 2 91.25 1 16 A ALA 17 2 86.52 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 SER . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n HIS . 4 A 4 A 5 1 n GLY . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n GLY . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n VAL . 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 ? -7.386 7.255 3.367 1.00 77.21 1 A 1 ATOM 2 C CA . MET A 1 1 ? -7.329 5.798 3.553 1.00 79.46 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.774 5.450 4.923 1.00 79.93 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.055 6.254 5.526 1.00 76.08 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.460 5.136 2.482 1.00 73.78 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.041 5.248 1.088 1.00 72.06 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.056 4.404 -0.169 1.00 70.10 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.651 5.509 -0.277 1.00 61.54 1 A 1 ATOM 9 N N . SER A 1 2 ? -7.087 4.260 5.418 1.00 78.12 2 A 1 ATOM 10 C CA . SER A 1 2 ? -6.588 3.775 6.702 1.00 84.70 2 A 1 ATOM 11 C C . SER A 1 2 ? -5.178 3.202 6.532 1.00 86.66 2 A 1 ATOM 12 O O . SER A 1 2 ? -4.681 3.070 5.406 1.00 82.93 2 A 1 ATOM 13 C CB . SER A 1 2 ? -7.527 2.701 7.251 1.00 81.07 2 A 1 ATOM 14 O OG . SER A 1 2 ? -7.574 1.591 6.380 1.00 73.59 2 A 1 ATOM 15 N N . LEU A 1 3 ? -4.540 2.834 7.666 1.00 89.54 3 A 1 ATOM 16 C CA . LEU A 1 3 ? -3.202 2.242 7.629 1.00 93.40 3 A 1 ATOM 17 C C . LEU A 1 3 ? -3.210 0.943 6.827 1.00 95.08 3 A 1 ATOM 18 O O . LEU A 1 3 ? -2.243 0.620 6.134 1.00 94.05 3 A 1 ATOM 19 C CB . LEU A 1 3 ? -2.702 1.976 9.051 1.00 91.59 3 A 1 ATOM 20 C CG . LEU A 1 3 ? -2.465 3.234 9.894 1.00 89.72 3 A 1 ATOM 21 C CD1 . LEU A 1 3 ? -2.061 2.849 11.311 1.00 87.88 3 A 1 ATOM 22 C CD2 . LEU A 1 3 ? -1.398 4.120 9.269 1.00 84.90 3 A 1 ATOM 23 N N . HIS A 1 4 ? -4.333 0.203 6.913 1.00 93.68 4 A 1 ATOM 24 C CA . HIS A 1 4 ? -4.490 -1.052 6.182 1.00 94.08 4 A 1 ATOM 25 C C . HIS A 1 4 ? -4.449 -0.798 4.678 1.00 95.07 4 A 1 ATOM 26 O O . HIS A 1 4 ? -3.843 -1.559 3.920 1.00 93.60 4 A 1 ATOM 27 C CB . HIS A 1 4 ? -5.814 -1.723 6.573 1.00 92.99 4 A 1 ATOM 28 C CG . HIS A 1 4 ? -5.923 -3.143 6.104 1.00 91.95 4 A 1 ATOM 29 N ND1 . HIS A 1 4 ? -6.373 -4.176 6.904 1.00 86.09 4 A 1 ATOM 30 C CD2 . HIS A 1 4 ? -5.648 -3.722 4.909 1.00 86.42 4 A 1 ATOM 31 C CE1 . HIS A 1 4 ? -6.366 -5.306 6.209 1.00 87.11 4 A 1 ATOM 32 N NE2 . HIS A 1 4 ? -5.929 -5.064 4.992 1.00 87.35 4 A 1 ATOM 33 N N . GLY A 1 5 ? -5.079 0.289 4.234 1.00 95.33 5 A 1 ATOM 34 C CA . GLY A 1 5 ? -5.087 0.648 2.819 1.00 95.58 5 A 1 ATOM 35 C C . GLY A 1 5 ? -3.712 1.056 2.326 1.00 96.46 5 A 1 ATOM 36 O O . GLY A 1 5 ? -3.326 0.743 1.197 1.00 95.68 5 A 1 ATOM 37 N N . ILE A 1 6 ? -2.957 1.753 3.176 1.00 94.09 6 A 1 ATOM 38 C CA . ILE A 1 6 ? -1.615 2.209 2.829 1.00 94.19 6 A 1 ATOM 39 C C . ILE A 1 6 ? -0.657 1.030 2.680 1.00 94.80 6 A 1 ATOM 40 O O . ILE A 1 6 ? 0.084 0.946 1.698 1.00 94.02 6 A 1 ATOM 41 C CB . ILE A 1 6 ? -1.073 3.205 3.876 1.00 93.99 6 A 1 ATOM 42 C CG1 . ILE A 1 6 ? -1.937 4.479 3.895 1.00 92.18 6 A 1 ATOM 43 C CG2 . ILE A 1 6 ? 0.381 3.563 3.567 1.00 90.95 6 A 1 ATOM 44 C CD1 . ILE A 1 6 ? -1.604 5.415 5.044 1.00 86.72 6 A 1 ATOM 45 N N . LEU A 1 7 ? -0.667 0.115 3.649 1.00 94.54 7 A 1 ATOM 46 C CA . LEU A 1 7 ? 0.232 -1.036 3.590 1.00 94.54 7 A 1 ATOM 47 C C . LEU A 1 7 ? -0.152 -1.978 2.451 1.00 94.99 7 A 1 ATOM 48 O O . LEU A 1 7 ? 0.717 -2.606 1.836 1.00 94.25 7 A 1 ATOM 49 C CB . LEU A 1 7 ? 0.272 -1.764 4.946 1.00 93.40 7 A 1 ATOM 50 C CG . LEU A 1 7 ? -1.016 -2.467 5.381 1.00 89.08 7 A 1 ATOM 51 C CD1 . LEU A 1 7 ? -1.077 -3.890 4.824 1.00 88.52 7 A 1 ATOM 52 C CD2 . LEU A 1 7 ? -1.096 -2.520 6.902 1.00 87.72 7 A 1 ATOM 53 N N . ALA A 1 8 ? -1.457 -2.067 2.154 1.00 95.09 8 A 1 ATOM 54 C CA . ALA A 1 8 ? -1.932 -2.893 1.048 1.00 94.94 8 A 1 ATOM 55 C C . ALA A 1 8 ? -1.461 -2.309 -0.280 1.00 95.58 8 A 1 ATOM 56 O O . ALA A 1 8 ? -1.036 -3.039 -1.179 1.00 94.20 8 A 1 ATOM 57 C CB . ALA A 1 8 ? -3.458 -2.985 1.081 1.00 94.22 8 A 1 ATOM 58 N N . SER A 1 9 ? -1.510 -0.972 -0.399 1.00 94.90 9 A 1 ATOM 59 C CA . SER A 1 9 ? -1.059 -0.268 -1.595 1.00 94.94 9 A 1 ATOM 60 C C . SER A 1 9 ? 0.441 -0.453 -1.788 1.00 95.58 9 A 1 ATOM 61 O O . SER A 1 9 ? 0.915 -0.629 -2.910 1.00 94.13 9 A 1 ATOM 62 C CB . SER A 1 9 ? -1.386 1.223 -1.502 1.00 93.43 9 A 1 ATOM 63 O OG . SER A 1 9 ? -0.949 1.903 -2.660 1.00 86.63 9 A 1 ATOM 64 N N . ALA A 1 10 ? 1.201 -0.433 -0.687 1.00 95.15 10 A 1 ATOM 65 C CA . ALA A 1 10 ? 2.646 -0.633 -0.738 1.00 95.45 10 A 1 ATOM 66 C C . ALA A 1 10 ? 2.982 -2.012 -1.296 1.00 96.03 10 A 1 ATOM 67 O O . ALA A 1 10 ? 3.946 -2.171 -2.045 1.00 94.39 10 A 1 ATOM 68 C CB . ALA A 1 10 ? 3.246 -0.464 0.657 1.00 94.18 10 A 1 ATOM 69 N N . GLY A 1 11 ? 2.170 -3.008 -0.945 1.00 95.63 11 A 1 ATOM 70 C CA . GLY A 1 11 ? 2.356 -4.363 -1.450 1.00 95.34 11 A 1 ATOM 71 C C . GLY A 1 11 ? 2.118 -4.448 -2.939 1.00 96.69 11 A 1 ATOM 72 O O . GLY A 1 11 ? 2.853 -5.131 -3.657 1.00 95.97 11 A 1 ATOM 73 N N . THR A 1 12 ? 1.094 -3.732 -3.427 1.00 94.94 12 A 1 ATOM 74 C CA . THR A 1 12 ? 0.779 -3.726 -4.854 1.00 95.70 12 A 1 ATOM 75 C C . THR A 1 12 ? 1.881 -3.035 -5.651 1.00 96.33 12 A 1 ATOM 76 O O . THR A 1 12 ? 2.221 -3.471 -6.749 1.00 95.25 12 A 1 ATOM 77 C CB . THR A 1 12 ? -0.562 -3.031 -5.142 1.00 94.79 12 A 1 ATOM 78 O OG1 . THR A 1 12 ? -0.526 -1.683 -4.698 1.00 91.65 12 A 1 ATOM 79 C CG2 . THR A 1 12 ? -1.709 -3.759 -4.464 1.00 91.67 12 A 1 ATOM 80 N N . ILE A 1 13 ? 2.452 -1.965 -5.099 1.00 95.56 13 A 1 ATOM 81 C CA . ILE A 1 13 ? 3.541 -1.245 -5.750 1.00 95.18 13 A 1 ATOM 82 C C . ILE A 1 13 ? 4.746 -2.162 -5.917 1.00 95.45 13 A 1 ATOM 83 O O . ILE A 1 13 ? 5.373 -2.198 -6.978 1.00 93.94 13 A 1 ATOM 84 C CB . ILE A 1 13 ? 3.941 0.013 -4.948 1.00 94.10 13 A 1 ATOM 85 C CG1 . ILE A 1 13 ? 2.786 1.032 -4.956 1.00 91.83 13 A 1 ATOM 86 C CG2 . ILE A 1 13 ? 5.199 0.650 -5.544 1.00 90.55 13 A 1 ATOM 87 C CD1 . ILE A 1 13 ? 2.990 2.172 -3.978 1.00 85.38 13 A 1 ATOM 88 N N . GLY A 1 14 ? 5.077 -2.914 -4.874 1.00 94.94 14 A 1 ATOM 89 C CA . GLY A 1 14 ? 6.198 -3.846 -4.924 1.00 94.52 14 A 1 ATOM 90 C C . GLY A 1 14 ? 5.965 -4.981 -5.896 1.00 95.57 14 A 1 ATOM 91 O O . GLY A 1 14 ? 6.907 -5.489 -6.506 1.00 95.06 14 A 1 ATOM 92 N N . ALA A 1 15 ? 4.695 -5.387 -6.059 1.00 93.39 15 A 1 ATOM 93 C CA . ALA A 1 15 ? 4.334 -6.460 -6.984 1.00 94.38 15 A 1 ATOM 94 C C . ALA A 1 15 ? 4.442 -6.003 -8.436 1.00 95.40 15 A 1 ATOM 95 O O . ALA A 1 15 ? 4.855 -6.774 -9.306 1.00 93.01 15 A 1 ATOM 96 C CB . ALA A 1 15 ? 2.915 -6.947 -6.689 1.00 92.60 15 A 1 ATOM 97 N N . VAL A 1 16 ? 4.062 -4.742 -8.708 1.00 91.64 16 A 1 ATOM 98 C CA . VAL A 1 16 ? 4.112 -4.175 -10.057 1.00 93.30 16 A 1 ATOM 99 C C . VAL A 1 16 ? 5.538 -3.830 -10.466 1.00 94.13 16 A 1 ATOM 100 O O . VAL A 1 16 ? 5.963 -4.129 -11.590 1.00 93.29 16 A 1 ATOM 101 C CB . VAL A 1 16 ? 3.223 -2.923 -10.163 1.00 90.80 16 A 1 ATOM 102 C CG1 . VAL A 1 16 ? 3.380 -2.253 -11.526 1.00 87.19 16 A 1 ATOM 103 C CG2 . VAL A 1 16 ? 1.761 -3.287 -9.940 1.00 88.42 16 A 1 ATOM 104 N N . ALA A 1 17 ? 6.278 -3.183 -9.556 1.00 91.75 17 A 1 ATOM 105 C CA . ALA A 1 17 ? 7.648 -2.749 -9.825 1.00 90.80 17 A 1 ATOM 106 C C . ALA A 1 17 ? 8.627 -3.885 -9.567 1.00 88.70 17 A 1 ATOM 107 O O . ALA A 1 17 ? 9.505 -4.129 -10.420 1.00 85.28 17 A 1 ATOM 108 C CB . ALA A 1 17 ? 7.997 -1.531 -8.968 1.00 85.19 17 A 1 ATOM 109 O OXT . ALA A 1 17 ? 8.520 -4.506 -8.501 1.00 77.41 17 A 1 #