# 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_spkb36721 # _entry.id spkb36721 # 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 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" "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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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 LEU 2 1 n PHE 3 1 n LYS 4 1 n ILE 5 1 n SER 6 1 n PHE 7 1 n LEU 8 1 n ALA 9 1 n LEU 10 1 n ILE 11 1 n ALA 12 1 n SER 13 1 n ALA 14 1 n LEU 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 @ 2025-07-04 22:50:24)" _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 95.20 _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 89.45 1 1 A LEU 2 2 93.54 1 2 A PHE 3 2 94.15 1 3 A LYS 4 2 93.87 1 4 A ILE 5 2 96.91 1 5 A SER 6 2 97.27 1 6 A PHE 7 2 96.18 1 7 A LEU 8 2 95.75 1 8 A ALA 9 2 98.24 1 9 A LEU 10 2 96.09 1 10 A ILE 11 2 96.87 1 11 A ALA 12 2 98.18 1 12 A SER 13 2 96.30 1 13 A ALA 14 2 98.16 1 14 A LEU 15 2 94.93 1 15 A ALA 16 2 90.50 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 LEU . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n SER . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n LEU . 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 ? -7.600 3.376 10.472 1.00 92.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.437 4.031 9.844 1.00 94.31 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.478 3.847 8.329 1.00 95.62 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.033 2.829 7.809 1.00 94.19 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.146 3.445 10.402 1.00 90.73 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.868 3.921 11.813 1.00 86.21 1 A 1 ATOM 7 S SD . MET A 1 1 ? -3.774 2.827 12.708 1.00 84.32 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.665 3.682 14.270 1.00 77.58 1 A 1 ATOM 9 N N . LEU A 1 2 ? -7.032 4.834 7.665 1.00 93.98 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -7.186 4.795 6.210 1.00 96.43 2 A 1 ATOM 11 C C . LEU A 1 2 ? -5.838 4.841 5.506 1.00 97.55 2 A 1 ATOM 12 O O . LEU A 1 2 ? -5.574 4.067 4.586 1.00 96.80 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -8.045 5.979 5.772 1.00 95.17 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -9.460 5.603 5.382 1.00 92.15 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -10.399 6.777 5.603 1.00 89.18 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -9.492 5.159 3.929 1.00 87.05 2 A 1 ATOM 17 N N . PHE A 1 3 ? -4.996 5.749 5.942 1.00 97.20 3 A 1 ATOM 18 C CA . PHE A 1 3 ? -3.683 5.952 5.337 1.00 97.60 3 A 1 ATOM 19 C C . PHE A 1 3 ? -2.790 4.731 5.515 1.00 98.16 3 A 1 ATOM 20 O O . PHE A 1 3 ? -1.900 4.488 4.700 1.00 97.64 3 A 1 ATOM 21 C CB . PHE A 1 3 ? -3.001 7.177 5.943 1.00 96.75 3 A 1 ATOM 22 C CG . PHE A 1 3 ? -3.954 8.146 6.581 1.00 94.08 3 A 1 ATOM 23 C CD1 . PHE A 1 3 ? -4.320 7.997 7.904 1.00 91.99 3 A 1 ATOM 24 C CD2 . PHE A 1 3 ? -4.478 9.188 5.843 1.00 91.82 3 A 1 ATOM 25 C CE1 . PHE A 1 3 ? -5.196 8.886 8.497 1.00 90.15 3 A 1 ATOM 26 C CE2 . PHE A 1 3 ? -5.356 10.081 6.429 1.00 90.55 3 A 1 ATOM 27 C CZ . PHE A 1 3 ? -5.716 9.929 7.756 1.00 89.73 3 A 1 ATOM 28 N N . LYS A 1 4 ? -3.034 3.974 6.576 1.00 97.86 4 A 1 ATOM 29 C CA . LYS A 1 4 ? -2.217 2.792 6.853 1.00 98.20 4 A 1 ATOM 30 C C . LYS A 1 4 ? -2.316 1.782 5.720 1.00 98.30 4 A 1 ATOM 31 O O . LYS A 1 4 ? -1.304 1.267 5.245 1.00 98.20 4 A 1 ATOM 32 C CB . LYS A 1 4 ? -2.655 2.154 8.174 1.00 97.99 4 A 1 ATOM 33 C CG . LYS A 1 4 ? -1.824 2.638 9.350 1.00 94.42 4 A 1 ATOM 34 C CD . LYS A 1 4 ? -0.429 2.052 9.317 1.00 91.65 4 A 1 ATOM 35 C CE . LYS A 1 4 ? 0.415 2.536 10.480 1.00 87.48 4 A 1 ATOM 36 N NZ . LYS A 1 4 ? 1.765 1.922 10.454 1.00 80.75 4 A 1 ATOM 37 N N . ILE A 1 5 ? -3.536 1.507 5.288 1.00 98.09 5 A 1 ATOM 38 C CA . ILE A 1 5 ? -3.769 0.538 4.227 1.00 97.97 5 A 1 ATOM 39 C C . ILE A 1 5 ? -3.310 1.087 2.882 1.00 98.09 5 A 1 ATOM 40 O O . ILE A 1 5 ? -2.596 0.422 2.132 1.00 97.86 5 A 1 ATOM 41 C CB . ILE A 1 5 ? -5.260 0.154 4.162 1.00 97.81 5 A 1 ATOM 42 C CG1 . ILE A 1 5 ? -5.777 -0.244 5.551 1.00 96.33 5 A 1 ATOM 43 C CG2 . ILE A 1 5 ? -5.465 -0.990 3.169 1.00 95.98 5 A 1 ATOM 44 C CD1 . ILE A 1 5 ? -5.022 -1.404 6.161 1.00 93.12 5 A 1 ATOM 45 N N . SER A 1 6 ? -3.735 2.301 2.583 1.00 98.16 6 A 1 ATOM 46 C CA . SER A 1 6 ? -3.401 2.932 1.309 1.00 98.18 6 A 1 ATOM 47 C C . SER A 1 6 ? -1.917 3.291 1.229 1.00 98.38 6 A 1 ATOM 48 O O . SER A 1 6 ? -1.274 3.095 0.200 1.00 98.10 6 A 1 ATOM 49 C CB . SER A 1 6 ? -4.250 4.181 1.107 1.00 97.80 6 A 1 ATOM 50 O OG . SER A 1 6 ? -5.599 3.837 0.894 1.00 93.00 6 A 1 ATOM 51 N N . PHE A 1 7 ? -1.386 3.801 2.320 1.00 97.69 7 A 1 ATOM 52 C CA . PHE A 1 7 ? 0.016 4.207 2.370 1.00 97.81 7 A 1 ATOM 53 C C . PHE A 1 7 ? 0.938 3.007 2.207 1.00 98.10 7 A 1 ATOM 54 O O . PHE A 1 7 ? 1.944 3.073 1.504 1.00 97.91 7 A 1 ATOM 55 C CB . PHE A 1 7 ? 0.297 4.901 3.698 1.00 97.67 7 A 1 ATOM 56 C CG . PHE A 1 7 ? 1.568 5.700 3.684 1.00 96.68 7 A 1 ATOM 57 C CD1 . PHE A 1 7 ? 1.644 6.878 2.965 1.00 94.44 7 A 1 ATOM 58 C CD2 . PHE A 1 7 ? 2.672 5.263 4.385 1.00 95.18 7 A 1 ATOM 59 C CE1 . PHE A 1 7 ? 2.810 7.620 2.944 1.00 93.98 7 A 1 ATOM 60 C CE2 . PHE A 1 7 ? 3.847 5.999 4.368 1.00 94.20 7 A 1 ATOM 61 C CZ . PHE A 1 7 ? 3.915 7.175 3.648 1.00 94.30 7 A 1 ATOM 62 N N . LEU A 1 8 ? 0.579 1.913 2.855 1.00 97.90 8 A 1 ATOM 63 C CA . LEU A 1 8 ? 1.376 0.693 2.771 1.00 97.88 8 A 1 ATOM 64 C C . LEU A 1 8 ? 1.406 0.173 1.343 1.00 98.24 8 A 1 ATOM 65 O O . LEU A 1 8 ? 2.443 -0.275 0.858 1.00 98.32 8 A 1 ATOM 66 C CB . LEU A 1 8 ? 0.790 -0.364 3.700 1.00 97.62 8 A 1 ATOM 67 C CG . LEU A 1 8 ? 1.725 -1.528 3.977 1.00 92.95 8 A 1 ATOM 68 C CD1 . LEU A 1 8 ? 2.921 -1.072 4.786 1.00 91.05 8 A 1 ATOM 69 C CD2 . LEU A 1 8 ? 0.993 -2.643 4.700 1.00 92.05 8 A 1 ATOM 70 N N . ALA A 1 9 ? 0.267 0.223 0.681 1.00 98.21 9 A 1 ATOM 71 C CA . ALA A 1 9 ? 0.159 -0.226 -0.702 1.00 98.24 9 A 1 ATOM 72 C C . ALA A 1 9 ? 0.975 0.671 -1.626 1.00 98.48 9 A 1 ATOM 73 O O . ALA A 1 9 ? 1.550 0.203 -2.610 1.00 98.33 9 A 1 ATOM 74 C CB . ALA A 1 9 ? -1.306 -0.234 -1.126 1.00 97.96 9 A 1 ATOM 75 N N . LEU A 1 10 ? 1.027 1.940 -1.304 1.00 98.09 10 A 1 ATOM 76 C CA . LEU A 1 10 ? 1.785 2.908 -2.092 1.00 98.09 10 A 1 ATOM 77 C C . LEU A 1 10 ? 3.274 2.589 -2.056 1.00 98.33 10 A 1 ATOM 78 O O . LEU A 1 10 ? 3.953 2.615 -3.083 1.00 98.12 10 A 1 ATOM 79 C CB . LEU A 1 10 ? 1.540 4.315 -1.553 1.00 97.84 10 A 1 ATOM 80 C CG . LEU A 1 10 ? 2.224 5.413 -2.350 1.00 94.35 10 A 1 ATOM 81 C CD1 . LEU A 1 10 ? 1.496 5.655 -3.662 1.00 91.40 10 A 1 ATOM 82 C CD2 . LEU A 1 10 ? 2.294 6.690 -1.538 1.00 92.46 10 A 1 ATOM 83 N N . ILE A 1 11 ? 3.765 2.281 -0.877 1.00 98.20 11 A 1 ATOM 84 C CA . ILE A 1 11 ? 5.174 1.946 -0.700 1.00 98.04 11 A 1 ATOM 85 C C . ILE A 1 11 ? 5.510 0.645 -1.413 1.00 98.18 11 A 1 ATOM 86 O O . ILE A 1 11 ? 6.573 0.509 -2.024 1.00 98.01 11 A 1 ATOM 87 C CB . ILE A 1 11 ? 5.513 1.831 0.793 1.00 97.65 11 A 1 ATOM 88 C CG1 . ILE A 1 11 ? 5.318 3.181 1.485 1.00 96.09 11 A 1 ATOM 89 C CG2 . ILE A 1 11 ? 6.950 1.351 0.979 1.00 96.01 11 A 1 ATOM 90 C CD1 . ILE A 1 11 ? 5.261 3.068 2.987 1.00 92.78 11 A 1 ATOM 91 N N . ALA A 1 12 ? 4.594 -0.311 -1.322 1.00 98.41 12 A 1 ATOM 92 C CA . ALA A 1 12 ? 4.785 -1.601 -1.974 1.00 98.27 12 A 1 ATOM 93 C C . ALA A 1 12 ? 4.889 -1.437 -3.486 1.00 98.39 12 A 1 ATOM 94 O O . ALA A 1 12 ? 5.648 -2.148 -4.145 1.00 98.01 12 A 1 ATOM 95 C CB . ALA A 1 12 ? 3.631 -2.533 -1.627 1.00 97.83 12 A 1 ATOM 96 N N . SER A 1 13 ? 4.135 -0.504 -4.030 1.00 98.38 13 A 1 ATOM 97 C CA . SER A 1 13 ? 4.150 -0.231 -5.463 1.00 98.21 13 A 1 ATOM 98 C C . SER A 1 13 ? 5.480 0.380 -5.882 1.00 98.29 13 A 1 ATOM 99 O O . SER A 1 13 ? 6.007 0.077 -6.953 1.00 97.12 13 A 1 ATOM 100 C CB . SER A 1 13 ? 3.009 0.712 -5.832 1.00 97.38 13 A 1 ATOM 101 O OG . SER A 1 13 ? 2.837 0.751 -7.224 1.00 88.41 13 A 1 ATOM 102 N N . ALA A 1 14 ? 6.017 1.228 -5.035 1.00 98.45 14 A 1 ATOM 103 C CA . ALA A 1 14 ? 7.292 1.887 -5.300 1.00 98.32 14 A 1 ATOM 104 C C . ALA A 1 14 ? 8.450 0.902 -5.213 1.00 98.43 14 A 1 ATOM 105 O O . ALA A 1 14 ? 9.496 1.106 -5.832 1.00 97.84 14 A 1 ATOM 106 C CB . ALA A 1 14 ? 7.501 3.028 -4.312 1.00 97.77 14 A 1 ATOM 107 N N . LEU A 1 15 ? 8.251 -0.151 -4.448 1.00 97.81 15 A 1 ATOM 108 C CA . LEU A 1 15 ? 9.271 -1.187 -4.286 1.00 97.49 15 A 1 ATOM 109 C C . LEU A 1 15 ? 9.556 -1.871 -5.611 1.00 97.53 15 A 1 ATOM 110 O O . LEU A 1 15 ? 10.706 -2.181 -5.935 1.00 96.38 15 A 1 ATOM 111 C CB . LEU A 1 15 ? 8.802 -2.210 -3.254 1.00 96.48 15 A 1 ATOM 112 C CG . LEU A 1 15 ? 9.752 -3.378 -3.034 1.00 93.85 15 A 1 ATOM 113 C CD1 . LEU A 1 15 ? 10.994 -2.927 -2.287 1.00 90.66 15 A 1 ATOM 114 C CD2 . LEU A 1 15 ? 9.061 -4.497 -2.269 1.00 89.24 15 A 1 ATOM 115 N N . ALA A 1 16 ? 8.508 -2.116 -6.365 1.00 94.95 16 A 1 ATOM 116 C CA . ALA A 1 16 ? 8.624 -2.773 -7.654 1.00 93.68 16 A 1 ATOM 117 C C . ALA A 1 16 ? 8.846 -1.752 -8.780 1.00 93.08 16 A 1 ATOM 118 O O . ALA A 1 16 ? 9.053 -0.564 -8.493 1.00 88.97 16 A 1 ATOM 119 C CB . ALA A 1 16 ? 7.381 -3.615 -7.913 1.00 89.78 16 A 1 ATOM 120 O OXT . ALA A 1 16 ? 8.798 -2.118 -9.959 1.00 82.53 16 A 1 #