# 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_spkb32132 # _entry.id spkb32132 # 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" "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 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" # _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 THR 2 1 n LEU 3 1 n LEU 4 1 n ARG 5 1 n HIS 6 1 n LEU 7 1 n LEU 8 1 n THR 9 1 n ALA 10 1 n THR 11 1 n ALA 12 1 n LEU 13 1 n LEU 14 1 n GLY 15 1 n ALA 16 1 n SER 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 @ 2025-07-04 02:56:48)" _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 93.38 _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 83.23 1 1 A THR 2 2 94.19 1 2 A LEU 3 2 95.65 1 3 A LEU 4 2 95.55 1 4 A ARG 5 2 90.45 1 5 A HIS 6 2 94.05 1 6 A LEU 7 2 95.90 1 7 A LEU 8 2 95.82 1 8 A THR 9 2 96.13 1 9 A ALA 10 2 97.78 1 10 A THR 11 2 95.61 1 11 A ALA 12 2 97.78 1 12 A LEU 13 2 96.32 1 13 A LEU 14 2 94.00 1 14 A GLY 15 2 94.36 1 15 A ALA 16 2 93.60 1 16 A SER 17 2 80.95 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 THR . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ARG . 5 A 5 A 6 1 n HIS . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n GLY . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n SER . 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 ? -5.354 -4.955 9.454 1.00 89.82 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.124 -3.918 8.746 1.00 90.90 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.580 -3.712 7.331 1.00 91.89 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.434 -3.299 7.157 1.00 88.13 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.052 -2.593 9.497 1.00 84.94 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.659 -2.668 10.896 1.00 79.14 1 A 1 ATOM 7 S SD . MET A 1 1 ? -8.413 -3.050 10.853 1.00 75.95 1 A 1 ATOM 8 C CE . MET A 1 1 ? -8.786 -3.007 12.599 1.00 65.07 1 A 1 ATOM 9 N N . THR A 1 2 ? -6.412 -3.992 6.327 1.00 96.01 2 A 1 ATOM 10 C CA . THR A 1 2 ? -6.012 -3.835 4.925 1.00 96.47 2 A 1 ATOM 11 C C . THR A 1 2 ? -5.776 -2.368 4.570 1.00 97.14 2 A 1 ATOM 12 O O . THR A 1 2 ? -4.853 -2.043 3.820 1.00 95.74 2 A 1 ATOM 13 C CB . THR A 1 2 ? -7.081 -4.409 3.989 1.00 94.89 2 A 1 ATOM 14 O OG1 . THR A 1 2 ? -7.345 -5.769 4.342 1.00 89.57 2 A 1 ATOM 15 C CG2 . THR A 1 2 ? -6.620 -4.355 2.547 1.00 89.50 2 A 1 ATOM 16 N N . LEU A 1 3 ? -6.606 -1.479 5.113 1.00 97.64 3 A 1 ATOM 17 C CA . LEU A 1 3 ? -6.469 -0.048 4.844 1.00 97.67 3 A 1 ATOM 18 C C . LEU A 1 3 ? -5.113 0.473 5.307 1.00 97.94 3 A 1 ATOM 19 O O . LEU A 1 3 ? -4.489 1.289 4.628 1.00 97.41 3 A 1 ATOM 20 C CB . LEU A 1 3 ? -7.591 0.730 5.530 1.00 97.38 3 A 1 ATOM 21 C CG . LEU A 1 3 ? -8.991 0.460 4.976 1.00 94.43 3 A 1 ATOM 22 C CD1 . LEU A 1 3 ? -10.025 1.209 5.801 1.00 91.78 3 A 1 ATOM 23 C CD2 . LEU A 1 3 ? -9.083 0.875 3.516 1.00 90.96 3 A 1 ATOM 24 N N . LEU A 1 4 ? -4.655 -0.002 6.447 1.00 97.65 4 A 1 ATOM 25 C CA . LEU A 1 4 ? -3.358 0.404 6.985 1.00 97.63 4 A 1 ATOM 26 C C . LEU A 1 4 ? -2.247 0.020 6.012 1.00 97.73 4 A 1 ATOM 27 O O . LEU A 1 4 ? -1.314 0.787 5.774 1.00 97.33 4 A 1 ATOM 28 C CB . LEU A 1 4 ? -3.123 -0.249 8.358 1.00 97.42 4 A 1 ATOM 29 C CG . LEU A 1 4 ? -1.984 0.332 9.198 1.00 94.61 4 A 1 ATOM 30 C CD1 . LEU A 1 4 ? -0.625 0.010 8.602 1.00 91.46 4 A 1 ATOM 31 C CD2 . LEU A 1 4 ? -2.151 1.841 9.343 1.00 90.54 4 A 1 ATOM 32 N N . ARG A 1 5 ? -2.361 -1.181 5.437 1.00 97.75 5 A 1 ATOM 33 C CA . ARG A 1 5 ? -1.376 -1.658 4.473 1.00 97.76 5 A 1 ATOM 34 C C . ARG A 1 5 ? -1.380 -0.789 3.224 1.00 97.93 5 A 1 ATOM 35 O O . ARG A 1 5 ? -0.320 -0.477 2.673 1.00 97.51 5 A 1 ATOM 36 C CB . ARG A 1 5 ? -1.665 -3.115 4.097 1.00 97.18 5 A 1 ATOM 37 C CG . ARG A 1 5 ? -0.596 -3.705 3.193 1.00 91.44 5 A 1 ATOM 38 C CD . ARG A 1 5 ? -0.913 -5.148 2.857 1.00 89.59 5 A 1 ATOM 39 N NE . ARG A 1 5 ? 0.111 -5.725 1.978 1.00 85.89 5 A 1 ATOM 40 C CZ . ARG A 1 5 ? 0.071 -6.965 1.500 1.00 83.87 5 A 1 ATOM 41 N NH1 . ARG A 1 5 ? -0.933 -7.774 1.803 1.00 78.06 5 A 1 ATOM 42 N NH2 . ARG A 1 5 ? 1.041 -7.402 0.714 1.00 78.00 5 A 1 ATOM 43 N N . HIS A 1 6 ? -2.574 -0.392 2.773 1.00 97.34 6 A 1 ATOM 44 C CA . HIS A 1 6 ? -2.692 0.469 1.602 1.00 97.42 6 A 1 ATOM 45 C C . HIS A 1 6 ? -2.031 1.821 1.848 1.00 97.99 6 A 1 ATOM 46 O O . HIS A 1 6 ? -1.331 2.345 0.980 1.00 97.79 6 A 1 ATOM 47 C CB . HIS A 1 6 ? -4.162 0.676 1.234 1.00 96.90 6 A 1 ATOM 48 C CG . HIS A 1 6 ? -4.774 -0.513 0.554 1.00 95.38 6 A 1 ATOM 49 N ND1 . HIS A 1 6 ? -4.339 -0.996 -0.658 1.00 87.62 6 A 1 ATOM 50 C CD2 . HIS A 1 6 ? -5.806 -1.309 0.916 1.00 89.09 6 A 1 ATOM 51 C CE1 . HIS A 1 6 ? -5.082 -2.037 -0.996 1.00 90.13 6 A 1 ATOM 52 N NE2 . HIS A 1 6 ? -5.983 -2.250 -0.065 1.00 90.84 6 A 1 ATOM 53 N N . LEU A 1 7 ? -2.232 2.376 3.029 1.00 97.62 7 A 1 ATOM 54 C CA . LEU A 1 7 ? -1.640 3.662 3.378 1.00 97.55 7 A 1 ATOM 55 C C . LEU A 1 7 ? -0.117 3.577 3.380 1.00 97.84 7 A 1 ATOM 56 O O . LEU A 1 7 ? 0.564 4.457 2.849 1.00 97.58 7 A 1 ATOM 57 C CB . LEU A 1 7 ? -2.132 4.116 4.752 1.00 97.40 7 A 1 ATOM 58 C CG . LEU A 1 7 ? -3.619 4.458 4.816 1.00 94.88 7 A 1 ATOM 59 C CD1 . LEU A 1 7 ? -4.024 4.741 6.255 1.00 92.20 7 A 1 ATOM 60 C CD2 . LEU A 1 7 ? -3.931 5.663 3.939 1.00 92.11 7 A 1 ATOM 61 N N . LEU A 1 8 ? 0.398 2.510 3.959 1.00 97.49 8 A 1 ATOM 62 C CA . LEU A 1 8 ? 1.841 2.305 4.020 1.00 97.51 8 A 1 ATOM 63 C C . LEU A 1 8 ? 2.428 2.121 2.628 1.00 97.77 8 A 1 ATOM 64 O O . LEU A 1 8 ? 3.461 2.704 2.296 1.00 97.58 8 A 1 ATOM 65 C CB . LEU A 1 8 ? 2.156 1.083 4.883 1.00 97.37 8 A 1 ATOM 66 C CG . LEU A 1 8 ? 3.646 0.792 5.052 1.00 94.42 8 A 1 ATOM 67 C CD1 . LEU A 1 8 ? 4.339 1.940 5.770 1.00 92.28 8 A 1 ATOM 68 C CD2 . LEU A 1 8 ? 3.835 -0.502 5.823 1.00 92.13 8 A 1 ATOM 69 N N . THR A 1 9 ? 1.766 1.300 1.809 1.00 97.75 9 A 1 ATOM 70 C CA . THR A 1 9 ? 2.233 1.027 0.452 1.00 97.58 9 A 1 ATOM 71 C C . THR A 1 9 ? 2.214 2.292 -0.400 1.00 97.80 9 A 1 ATOM 72 O O . THR A 1 9 ? 3.179 2.589 -1.108 1.00 97.52 9 A 1 ATOM 73 C CB . THR A 1 9 ? 1.367 -0.045 -0.218 1.00 97.02 9 A 1 ATOM 74 O OG1 . THR A 1 9 ? 1.422 -1.247 0.547 1.00 93.18 9 A 1 ATOM 75 C CG2 . THR A 1 9 ? 1.865 -0.334 -1.630 1.00 92.05 9 A 1 ATOM 76 N N . ALA A 1 10 ? 1.117 3.042 -0.339 1.00 97.97 10 A 1 ATOM 77 C CA . ALA A 1 10 ? 0.991 4.270 -1.115 1.00 97.85 10 A 1 ATOM 78 C C . ALA A 1 10 ? 2.056 5.282 -0.709 1.00 98.12 10 A 1 ATOM 79 O O . ALA A 1 10 ? 2.671 5.927 -1.560 1.00 97.66 10 A 1 ATOM 80 C CB . ALA A 1 10 ? -0.400 4.865 -0.925 1.00 97.32 10 A 1 ATOM 81 N N . THR A 1 11 ? 2.278 5.404 0.586 1.00 97.65 11 A 1 ATOM 82 C CA . THR A 1 11 ? 3.275 6.337 1.097 1.00 97.48 11 A 1 ATOM 83 C C . THR A 1 11 ? 4.671 5.928 0.655 1.00 97.67 11 A 1 ATOM 84 O O . THR A 1 11 ? 5.485 6.777 0.288 1.00 97.02 11 A 1 ATOM 85 C CB . THR A 1 11 ? 3.228 6.402 2.623 1.00 96.62 11 A 1 ATOM 86 O OG1 . THR A 1 11 ? 1.928 6.810 3.041 1.00 91.48 11 A 1 ATOM 87 C CG2 . THR A 1 11 ? 4.246 7.393 3.145 1.00 91.38 11 A 1 ATOM 88 N N . ALA A 1 12 ? 4.939 4.627 0.676 1.00 98.08 12 A 1 ATOM 89 C CA . ALA A 1 12 ? 6.241 4.117 0.267 1.00 97.91 12 A 1 ATOM 90 C C . ALA A 1 12 ? 6.510 4.400 -1.206 1.00 98.13 12 A 1 ATOM 91 O O . ALA A 1 12 ? 7.609 4.813 -1.573 1.00 97.41 12 A 1 ATOM 92 C CB . ALA A 1 12 ? 6.319 2.619 0.531 1.00 97.37 12 A 1 ATOM 93 N N . LEU A 1 13 ? 5.509 4.176 -2.052 1.00 97.84 13 A 1 ATOM 94 C CA . LEU A 1 13 ? 5.652 4.400 -3.486 1.00 97.69 13 A 1 ATOM 95 C C . LEU A 1 13 ? 5.865 5.874 -3.808 1.00 97.78 13 A 1 ATOM 96 O O . LEU A 1 13 ? 6.766 6.229 -4.574 1.00 96.97 13 A 1 ATOM 97 C CB . LEU A 1 13 ? 4.417 3.888 -4.228 1.00 97.21 13 A 1 ATOM 98 C CG . LEU A 1 13 ? 4.238 2.371 -4.196 1.00 95.77 13 A 1 ATOM 99 C CD1 . LEU A 1 13 ? 2.893 1.992 -4.792 1.00 94.06 13 A 1 ATOM 100 C CD2 . LEU A 1 13 ? 5.361 1.685 -4.956 1.00 93.21 13 A 1 ATOM 101 N N . LEU A 1 14 ? 5.035 6.730 -3.230 1.00 97.21 14 A 1 ATOM 102 C CA . LEU A 1 14 ? 5.122 8.165 -3.480 1.00 96.75 14 A 1 ATOM 103 C C . LEU A 1 14 ? 6.287 8.812 -2.747 1.00 96.96 14 A 1 ATOM 104 O O . LEU A 1 14 ? 6.952 9.702 -3.288 1.00 95.29 14 A 1 ATOM 105 C CB . LEU A 1 14 ? 3.816 8.840 -3.066 1.00 95.54 14 A 1 ATOM 106 C CG . LEU A 1 14 ? 2.589 8.399 -3.862 1.00 92.81 14 A 1 ATOM 107 C CD1 . LEU A 1 14 ? 1.336 9.009 -3.262 1.00 89.61 14 A 1 ATOM 108 C CD2 . LEU A 1 14 ? 2.731 8.802 -5.319 1.00 87.80 14 A 1 ATOM 109 N N . GLY A 1 15 ? 6.525 8.375 -1.530 1.00 95.69 15 A 1 ATOM 110 C CA . GLY A 1 15 ? 7.589 8.947 -0.718 1.00 94.88 15 A 1 ATOM 111 C C . GLY A 1 15 ? 8.978 8.486 -1.102 1.00 94.62 15 A 1 ATOM 112 O O . GLY A 1 15 ? 9.942 9.249 -1.002 1.00 92.26 15 A 1 ATOM 113 N N . ALA A 1 16 ? 9.096 7.235 -1.555 1.00 95.08 16 A 1 ATOM 114 C CA . ALA A 1 16 ? 10.390 6.678 -1.939 1.00 94.18 16 A 1 ATOM 115 C C . ALA A 1 16 ? 10.741 6.977 -3.390 1.00 94.68 16 A 1 ATOM 116 O O . ALA A 1 16 ? 11.843 6.658 -3.838 1.00 91.80 16 A 1 ATOM 117 C CB . ALA A 1 16 ? 10.397 5.169 -1.706 1.00 92.28 16 A 1 ATOM 118 N N . SER A 1 17 ? 9.817 7.589 -4.117 1.00 90.72 17 A 1 ATOM 119 C CA . SER A 1 17 ? 10.026 7.909 -5.529 1.00 87.81 17 A 1 ATOM 120 C C . SER A 1 17 ? 11.208 8.860 -5.702 1.00 83.09 17 A 1 ATOM 121 O O . SER A 1 17 ? 11.895 8.789 -6.731 1.00 75.75 17 A 1 ATOM 122 C CB . SER A 1 17 ? 8.758 8.532 -6.124 1.00 81.69 17 A 1 ATOM 123 O OG . SER A 1 17 ? 8.426 9.728 -5.463 1.00 73.26 17 A 1 ATOM 124 O OXT . SER A 1 17 ? 11.440 9.683 -4.824 1.00 74.35 17 A 1 #