# 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_spkb36434 # _entry.id spkb36434 # 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" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)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 GLU 2 1 n ARG 3 1 n LEU 4 1 n VAL 5 1 n LEU 6 1 n THR 7 1 n LEU 8 1 n CYS 9 1 n THR 10 1 n LEU 11 1 n PRO 12 1 n LEU 13 1 n ALA 14 1 n VAL 15 1 n ALA 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 @ 2025-07-08 01:13:50)" _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 89.02 _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 83.38 1 1 A GLU 2 2 85.13 1 2 A ARG 3 2 83.15 1 3 A LEU 4 2 89.89 1 4 A VAL 5 2 91.88 1 5 A LEU 6 2 89.86 1 6 A THR 7 2 90.89 1 7 A LEU 8 2 90.58 1 8 A CYS 9 2 91.83 1 9 A THR 10 2 90.36 1 10 A LEU 11 2 90.31 1 11 A PRO 12 2 93.30 1 12 A LEU 13 2 90.56 1 13 A ALA 14 2 93.75 1 14 A VAL 15 2 89.21 1 15 A ALA 16 2 85.90 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 GLU . 2 A 2 A 3 1 n ARG . 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 CYS . 9 A 9 A 10 1 n THR . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n ALA . 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 ? -12.151 2.503 4.861 1.00 88.14 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.734 2.646 5.247 1.00 90.24 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.877 2.937 4.019 1.00 91.02 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.649 2.053 3.200 1.00 89.63 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.243 1.365 5.920 1.00 86.86 1 A 1 ATOM 6 C CG . MET A 1 1 ? -10.917 1.133 7.264 1.00 80.16 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.413 -0.426 8.004 1.00 75.53 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.349 -0.378 9.523 1.00 65.49 1 A 1 ATOM 9 N N . GLU A 1 2 ? -9.424 4.162 3.897 1.00 91.01 2 A 1 ATOM 10 C CA . GLU A 1 2 ? -8.605 4.580 2.756 1.00 92.40 2 A 1 ATOM 11 C C . GLU A 1 2 ? -7.122 4.293 2.981 1.00 93.10 2 A 1 ATOM 12 O O . GLU A 1 2 ? -6.348 4.197 2.031 1.00 90.78 2 A 1 ATOM 13 C CB . GLU A 1 2 ? -8.818 6.078 2.514 1.00 90.11 2 A 1 ATOM 14 C CG . GLU A 1 2 ? -8.487 6.932 3.729 1.00 81.91 2 A 1 ATOM 15 C CD . GLU A 1 2 ? -8.810 8.393 3.496 1.00 79.24 2 A 1 ATOM 16 O OE1 . GLU A 1 2 ? -9.924 8.666 3.038 1.00 71.43 2 A 1 ATOM 17 O OE2 . GLU A 1 2 ? -7.959 9.242 3.776 1.00 76.17 2 A 1 ATOM 18 N N . ARG A 1 3 ? -6.736 4.163 4.240 1.00 92.17 3 A 1 ATOM 19 C CA . ARG A 1 3 ? -5.341 3.902 4.597 1.00 93.56 3 A 1 ATOM 20 C C . ARG A 1 3 ? -4.873 2.569 4.044 1.00 94.23 3 A 1 ATOM 21 O O . ARG A 1 3 ? -3.731 2.434 3.605 1.00 91.66 3 A 1 ATOM 22 C CB . ARG A 1 3 ? -5.200 3.935 6.122 1.00 91.45 3 A 1 ATOM 23 C CG . ARG A 1 3 ? -3.774 3.922 6.608 1.00 84.45 3 A 1 ATOM 24 C CD . ARG A 1 3 ? -3.209 5.329 6.704 1.00 82.34 3 A 1 ATOM 25 N NE . ARG A 1 3 ? -2.516 5.723 5.488 1.00 76.34 3 A 1 ATOM 26 C CZ . ARG A 1 3 ? -1.803 6.837 5.370 1.00 73.37 3 A 1 ATOM 27 N NH1 . ARG A 1 3 ? -1.682 7.671 6.384 1.00 68.41 3 A 1 ATOM 28 N NH2 . ARG A 1 3 ? -1.212 7.117 4.228 1.00 66.71 3 A 1 ATOM 29 N N . LEU A 1 4 ? -5.764 1.579 4.075 1.00 92.54 4 A 1 ATOM 30 C CA . LEU A 1 4 ? -5.445 0.248 3.581 1.00 92.64 4 A 1 ATOM 31 C C . LEU A 1 4 ? -5.213 0.264 2.074 1.00 93.68 4 A 1 ATOM 32 O O . LEU A 1 4 ? -4.315 -0.405 1.568 1.00 92.02 4 A 1 ATOM 33 C CB . LEU A 1 4 ? -6.576 -0.728 3.927 1.00 92.43 4 A 1 ATOM 34 C CG . LEU A 1 4 ? -6.094 -2.138 4.226 1.00 87.78 4 A 1 ATOM 35 C CD1 . LEU A 1 4 ? -5.740 -2.278 5.706 1.00 83.91 4 A 1 ATOM 36 C CD2 . LEU A 1 4 ? -7.150 -3.160 3.851 1.00 84.14 4 A 1 ATOM 37 N N . VAL A 1 5 ? -6.018 1.034 1.377 1.00 94.05 5 A 1 ATOM 38 C CA . VAL A 1 5 ? -5.908 1.147 -0.076 1.00 93.68 5 A 1 ATOM 39 C C . VAL A 1 5 ? -4.581 1.793 -0.466 1.00 93.99 5 A 1 ATOM 40 O O . VAL A 1 5 ? -3.920 1.367 -1.415 1.00 92.77 5 A 1 ATOM 41 C CB . VAL A 1 5 ? -7.084 1.957 -0.643 1.00 92.56 5 A 1 ATOM 42 C CG1 . VAL A 1 5 ? -6.961 2.097 -2.149 1.00 87.44 5 A 1 ATOM 43 C CG2 . VAL A 1 5 ? -8.407 1.305 -0.279 1.00 88.65 5 A 1 ATOM 44 N N . LEU A 1 6 ? -4.196 2.805 0.276 1.00 93.23 6 A 1 ATOM 45 C CA . LEU A 1 6 ? -2.945 3.509 0.016 1.00 92.82 6 A 1 ATOM 46 C C . LEU A 1 6 ? -1.748 2.590 0.238 1.00 93.43 6 A 1 ATOM 47 O O . LEU A 1 6 ? -0.784 2.617 -0.528 1.00 91.51 6 A 1 ATOM 48 C CB . LEU A 1 6 ? -2.844 4.732 0.931 1.00 92.28 6 A 1 ATOM 49 C CG . LEU A 1 6 ? -3.709 5.915 0.503 1.00 86.75 6 A 1 ATOM 50 C CD1 . LEU A 1 6 ? -3.844 6.917 1.635 1.00 84.68 6 A 1 ATOM 51 C CD2 . LEU A 1 6 ? -3.102 6.594 -0.722 1.00 84.20 6 A 1 ATOM 52 N N . THR A 1 7 ? -1.829 1.791 1.272 1.00 93.21 7 A 1 ATOM 53 C CA . THR A 1 7 ? -0.758 0.849 1.595 1.00 92.95 7 A 1 ATOM 54 C C . THR A 1 7 ? -0.615 -0.197 0.492 1.00 93.93 7 A 1 ATOM 55 O O . THR A 1 7 ? 0.496 -0.587 0.130 1.00 93.02 7 A 1 ATOM 56 C CB . THR A 1 7 ? -1.043 0.152 2.933 1.00 92.21 7 A 1 ATOM 57 O OG1 . THR A 1 7 ? -1.285 1.123 3.945 1.00 85.95 7 A 1 ATOM 58 C CG2 . THR A 1 7 ? 0.133 -0.712 3.361 1.00 84.99 7 A 1 ATOM 59 N N . LEU A 1 8 ? -1.735 -0.636 -0.036 1.00 92.78 8 A 1 ATOM 60 C CA . LEU A 1 8 ? -1.744 -1.628 -1.105 1.00 92.75 8 A 1 ATOM 61 C C . LEU A 1 8 ? -1.142 -1.056 -2.385 1.00 93.66 8 A 1 ATOM 62 O O . LEU A 1 8 ? -0.507 -1.771 -3.159 1.00 92.15 8 A 1 ATOM 63 C CB . LEU A 1 8 ? -3.180 -2.094 -1.359 1.00 92.47 8 A 1 ATOM 64 C CG . LEU A 1 8 ? -3.277 -3.421 -2.093 1.00 88.70 8 A 1 ATOM 65 C CD1 . LEU A 1 8 ? -3.153 -4.582 -1.100 1.00 86.22 8 A 1 ATOM 66 C CD2 . LEU A 1 8 ? -4.587 -3.525 -2.846 1.00 85.91 8 A 1 ATOM 67 N N . CYS A 1 9 ? -1.346 0.223 -2.601 1.00 92.67 9 A 1 ATOM 68 C CA . CYS A 1 9 ? -0.821 0.898 -3.785 1.00 92.99 9 A 1 ATOM 69 C C . CYS A 1 9 ? 0.689 1.117 -3.689 1.00 93.35 9 A 1 ATOM 70 O O . CYS A 1 9 ? 1.381 1.170 -4.700 1.00 90.88 9 A 1 ATOM 71 C CB . CYS A 1 9 ? -1.532 2.240 -3.974 1.00 92.02 9 A 1 ATOM 72 S SG . CYS A 1 9 ? -3.239 2.060 -4.540 1.00 89.08 9 A 1 ATOM 73 N N . THR A 1 10 ? 1.174 1.243 -2.469 1.00 92.43 10 A 1 ATOM 74 C CA . THR A 1 10 ? 2.598 1.474 -2.246 1.00 92.47 10 A 1 ATOM 75 C C . THR A 1 10 ? 3.401 0.177 -2.306 1.00 92.95 10 A 1 ATOM 76 O O . THR A 1 10 ? 4.598 0.200 -2.598 1.00 91.25 10 A 1 ATOM 77 C CB . THR A 1 10 ? 2.840 2.155 -0.888 1.00 91.08 10 A 1 ATOM 78 O OG1 . THR A 1 10 ? 2.268 1.388 0.158 1.00 86.03 10 A 1 ATOM 79 C CG2 . THR A 1 10 ? 2.263 3.557 -0.866 1.00 86.28 10 A 1 ATOM 80 N N . LEU A 1 11 ? 2.735 -0.935 -2.035 1.00 92.86 11 A 1 ATOM 81 C CA . LEU A 1 11 ? 3.387 -2.243 -2.055 1.00 92.75 11 A 1 ATOM 82 C C . LEU A 1 11 ? 4.007 -2.564 -3.419 1.00 93.59 11 A 1 ATOM 83 O O . LEU A 1 11 ? 5.199 -2.871 -3.495 1.00 91.43 11 A 1 ATOM 84 C CB . LEU A 1 11 ? 2.389 -3.330 -1.644 1.00 92.03 11 A 1 ATOM 85 C CG . LEU A 1 11 ? 2.342 -3.624 -0.144 1.00 88.68 11 A 1 ATOM 86 C CD1 . LEU A 1 11 ? 1.107 -4.442 0.202 1.00 85.99 11 A 1 ATOM 87 C CD2 . LEU A 1 11 ? 3.599 -4.360 0.293 1.00 85.19 11 A 1 ATOM 88 N N . PRO A 1 12 ? 3.229 -2.499 -4.493 1.00 94.81 12 A 1 ATOM 89 C CA . PRO A 1 12 ? 3.770 -2.805 -5.824 1.00 94.07 12 A 1 ATOM 90 C C . PRO A 1 12 ? 4.839 -1.815 -6.265 1.00 94.50 12 A 1 ATOM 91 O O . PRO A 1 12 ? 5.759 -2.176 -6.997 1.00 92.15 12 A 1 ATOM 92 C CB . PRO A 1 12 ? 2.541 -2.723 -6.737 1.00 92.55 12 A 1 ATOM 93 C CG . PRO A 1 12 ? 1.575 -1.859 -6.007 1.00 91.26 12 A 1 ATOM 94 C CD . PRO A 1 12 ? 1.811 -2.139 -4.547 1.00 93.74 12 A 1 ATOM 95 N N . LEU A 1 13 ? 4.723 -0.591 -5.826 1.00 93.60 13 A 1 ATOM 96 C CA . LEU A 1 13 ? 5.691 0.443 -6.170 1.00 93.58 13 A 1 ATOM 97 C C . LEU A 1 13 ? 7.024 0.196 -5.477 1.00 94.40 13 A 1 ATOM 98 O O . LEU A 1 13 ? 8.088 0.448 -6.048 1.00 92.39 13 A 1 ATOM 99 C CB . LEU A 1 13 ? 5.134 1.820 -5.786 1.00 92.61 13 A 1 ATOM 100 C CG . LEU A 1 13 ? 5.844 2.982 -6.465 1.00 88.18 13 A 1 ATOM 101 C CD1 . LEU A 1 13 ? 4.852 3.828 -7.254 1.00 85.25 13 A 1 ATOM 102 C CD2 . LEU A 1 13 ? 6.570 3.840 -5.448 1.00 84.48 13 A 1 ATOM 103 N N . ALA A 1 14 ? 6.957 -0.287 -4.243 1.00 94.24 14 A 1 ATOM 104 C CA . ALA A 1 14 ? 8.161 -0.572 -3.469 1.00 94.03 14 A 1 ATOM 105 C C . ALA A 1 14 ? 8.814 -1.880 -3.909 1.00 94.70 14 A 1 ATOM 106 O O . ALA A 1 14 ? 10.038 -2.015 -3.868 1.00 92.79 14 A 1 ATOM 107 C CB . ALA A 1 14 ? 7.822 -0.620 -1.982 1.00 92.99 14 A 1 ATOM 108 N N . VAL A 1 15 ? 7.998 -2.834 -4.319 1.00 92.65 15 A 1 ATOM 109 C CA . VAL A 1 15 ? 8.482 -4.141 -4.757 1.00 92.31 15 A 1 ATOM 110 C C . VAL A 1 15 ? 9.062 -4.074 -6.166 1.00 92.98 15 A 1 ATOM 111 O O . VAL A 1 15 ? 9.987 -4.818 -6.507 1.00 90.47 15 A 1 ATOM 112 C CB . VAL A 1 15 ? 7.354 -5.188 -4.690 1.00 90.10 15 A 1 ATOM 113 C CG1 . VAL A 1 15 ? 7.807 -6.524 -5.257 1.00 82.72 15 A 1 ATOM 114 C CG2 . VAL A 1 15 ? 6.888 -5.375 -3.254 1.00 83.22 15 A 1 ATOM 115 N N . ALA A 1 16 ? 8.521 -3.192 -6.981 1.00 91.99 16 A 1 ATOM 116 C CA . ALA A 1 16 ? 8.955 -3.040 -8.366 1.00 90.10 16 A 1 ATOM 117 C C . ALA A 1 16 ? 10.420 -2.628 -8.474 1.00 87.18 16 A 1 ATOM 118 O O . ALA A 1 16 ? 10.862 -1.775 -7.689 1.00 82.89 16 A 1 ATOM 119 C CB . ALA A 1 16 ? 8.073 -2.024 -9.078 1.00 86.26 16 A 1 ATOM 120 O OXT . ALA A 1 16 ? 11.123 -3.142 -9.361 1.00 76.99 16 A 1 #