# 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_spkb36498 # _entry.id spkb36498 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "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 LYS 2 1 n PHE 3 1 n LEU 4 1 n ILE 5 1 n VAL 6 1 n LEU 7 1 n ALA 8 1 n VAL 9 1 n ALA 10 1 n VAL 11 1 n ALA 12 1 n CYS 13 1 n ALA 14 1 n SER 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 @ 2025-07-07 18:34:18)" _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 94.81 _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 89.11 1 1 A LYS 2 2 92.17 1 2 A PHE 3 2 94.08 1 3 A LEU 4 2 95.14 1 4 A ILE 5 2 96.30 1 5 A VAL 6 2 97.45 1 6 A LEU 7 2 95.37 1 7 A ALA 8 2 97.34 1 8 A VAL 9 2 97.18 1 9 A ALA 10 2 97.86 1 10 A VAL 11 2 96.94 1 11 A ALA 12 2 97.95 1 12 A CYS 13 2 96.19 1 13 A ALA 14 2 97.07 1 14 A SER 15 2 93.32 1 15 A ALA 16 2 87.06 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 LYS . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n VAL . 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 CYS . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n SER . 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 ? 1.627 1.986 13.110 1.00 94.76 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.174 2.831 11.996 1.00 95.03 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.756 2.351 10.666 1.00 95.43 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.590 3.013 10.070 1.00 93.69 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.609 4.275 12.236 1.00 91.84 1 A 1 ATOM 6 C CG . MET A 1 1 ? 0.934 4.891 13.445 1.00 86.92 1 A 1 ATOM 7 S SD . MET A 1 1 ? 1.419 6.604 13.661 1.00 82.91 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.499 7.010 15.137 1.00 72.31 1 A 1 ATOM 9 N N . LYS A 1 2 ? 1.317 1.215 10.209 1.00 97.11 2 A 1 ATOM 10 C CA . LYS A 1 2 ? 1.795 0.671 8.942 1.00 97.24 2 A 1 ATOM 11 C C . LYS A 1 2 ? 0.647 0.554 7.941 1.00 97.49 2 A 1 ATOM 12 O O . LYS A 1 2 ? 0.769 -0.097 6.913 1.00 97.09 2 A 1 ATOM 13 C CB . LYS A 1 2 ? 2.457 -0.682 9.176 1.00 96.46 2 A 1 ATOM 14 C CG . LYS A 1 2 ? 3.906 -0.541 9.571 1.00 92.83 2 A 1 ATOM 15 C CD . LYS A 1 2 ? 4.566 -1.878 9.770 1.00 89.21 2 A 1 ATOM 16 C CE . LYS A 1 2 ? 6.055 -1.709 9.992 1.00 83.98 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 6.690 -3.003 10.351 1.00 78.16 2 A 1 ATOM 18 N N . PHE A 1 3 ? -0.449 1.194 8.258 1.00 97.12 3 A 1 ATOM 19 C CA . PHE A 1 3 ? -1.621 1.169 7.393 1.00 97.35 3 A 1 ATOM 20 C C . PHE A 1 3 ? -1.367 1.952 6.112 1.00 97.81 3 A 1 ATOM 21 O O . PHE A 1 3 ? -1.945 1.657 5.066 1.00 97.10 3 A 1 ATOM 22 C CB . PHE A 1 3 ? -2.820 1.755 8.143 1.00 96.83 3 A 1 ATOM 23 C CG . PHE A 1 3 ? -3.935 0.753 8.291 1.00 94.51 3 A 1 ATOM 24 C CD1 . PHE A 1 3 ? -3.769 -0.369 9.078 1.00 91.45 3 A 1 ATOM 25 C CD2 . PHE A 1 3 ? -5.131 0.946 7.630 1.00 91.25 3 A 1 ATOM 26 C CE1 . PHE A 1 3 ? -4.785 -1.300 9.209 1.00 90.53 3 A 1 ATOM 27 C CE2 . PHE A 1 3 ? -6.157 0.019 7.756 1.00 90.69 3 A 1 ATOM 28 C CZ . PHE A 1 3 ? -5.986 -1.104 8.547 1.00 90.26 3 A 1 ATOM 29 N N . LEU A 1 4 ? -0.494 2.940 6.206 1.00 97.53 4 A 1 ATOM 30 C CA . LEU A 1 4 ? -0.156 3.763 5.044 1.00 97.66 4 A 1 ATOM 31 C C . LEU A 1 4 ? 0.493 2.912 3.957 1.00 97.87 4 A 1 ATOM 32 O O . LEU A 1 4 ? 0.263 3.118 2.767 1.00 97.41 4 A 1 ATOM 33 C CB . LEU A 1 4 ? 0.791 4.886 5.474 1.00 97.33 4 A 1 ATOM 34 C CG . LEU A 1 4 ? 0.149 5.900 6.416 1.00 93.76 4 A 1 ATOM 35 C CD1 . LEU A 1 4 ? 1.220 6.743 7.099 1.00 90.27 4 A 1 ATOM 36 C CD2 . LEU A 1 4 ? -0.814 6.802 5.663 1.00 89.27 4 A 1 ATOM 37 N N . ILE A 1 5 ? 1.307 1.957 4.383 1.00 97.74 5 A 1 ATOM 38 C CA . ILE A 1 5 ? 1.995 1.065 3.457 1.00 97.60 5 A 1 ATOM 39 C C . ILE A 1 5 ? 0.990 0.148 2.773 1.00 97.82 5 A 1 ATOM 40 O O . ILE A 1 5 ? 1.039 -0.064 1.559 1.00 97.55 5 A 1 ATOM 41 C CB . ILE A 1 5 ? 3.057 0.231 4.191 1.00 97.41 5 A 1 ATOM 42 C CG1 . ILE A 1 5 ? 3.977 1.136 5.021 1.00 95.60 5 A 1 ATOM 43 C CG2 . ILE A 1 5 ? 3.872 -0.576 3.181 1.00 95.43 5 A 1 ATOM 44 C CD1 . ILE A 1 5 ? 4.670 2.196 4.190 1.00 91.25 5 A 1 ATOM 45 N N . VAL A 1 6 ? 0.091 -0.389 3.559 1.00 97.99 6 A 1 ATOM 46 C CA . VAL A 1 6 ? -0.933 -1.295 3.046 1.00 98.11 6 A 1 ATOM 47 C C . VAL A 1 6 ? -1.860 -0.564 2.080 1.00 98.26 6 A 1 ATOM 48 O O . VAL A 1 6 ? -2.282 -1.116 1.061 1.00 98.05 6 A 1 ATOM 49 C CB . VAL A 1 6 ? -1.755 -1.891 4.201 1.00 97.82 6 A 1 ATOM 50 C CG1 . VAL A 1 6 ? -2.824 -2.831 3.667 1.00 96.00 6 A 1 ATOM 51 C CG2 . VAL A 1 6 ? -0.840 -2.622 5.171 1.00 95.92 6 A 1 ATOM 52 N N . LEU A 1 7 ? -2.156 0.662 2.412 1.00 97.79 7 A 1 ATOM 53 C CA . LEU A 1 7 ? -3.033 1.474 1.576 1.00 97.68 7 A 1 ATOM 54 C C . LEU A 1 7 ? -2.415 1.694 0.200 1.00 97.98 7 A 1 ATOM 55 O O . LEU A 1 7 ? -3.093 1.608 -0.824 1.00 97.82 7 A 1 ATOM 56 C CB . LEU A 1 7 ? -3.286 2.825 2.253 1.00 97.27 7 A 1 ATOM 57 C CG . LEU A 1 7 ? -4.495 3.566 1.685 1.00 93.33 7 A 1 ATOM 58 C CD1 . LEU A 1 7 ? -5.787 2.950 2.209 1.00 90.81 7 A 1 ATOM 59 C CD2 . LEU A 1 7 ? -4.435 5.045 2.051 1.00 90.31 7 A 1 ATOM 60 N N . ALA A 1 8 ? -1.126 1.976 0.182 1.00 97.28 8 A 1 ATOM 61 C CA . ALA A 1 8 ? -0.411 2.209 -1.069 1.00 97.40 8 A 1 ATOM 62 C C . ALA A 1 8 ? -0.395 0.946 -1.927 1.00 97.82 8 A 1 ATOM 63 O O . ALA A 1 8 ? -0.558 1.010 -3.147 1.00 97.33 8 A 1 ATOM 64 C CB . ALA A 1 8 ? 1.013 2.664 -0.766 1.00 96.89 8 A 1 ATOM 65 N N . VAL A 1 9 ? -0.214 -0.189 -1.285 1.00 98.06 9 A 1 ATOM 66 C CA . VAL A 1 9 ? -0.185 -1.471 -1.986 1.00 98.06 9 A 1 ATOM 67 C C . VAL A 1 9 ? -1.553 -1.782 -2.578 1.00 98.29 9 A 1 ATOM 68 O O . VAL A 1 9 ? -1.659 -2.324 -3.680 1.00 97.99 9 A 1 ATOM 69 C CB . VAL A 1 9 ? 0.247 -2.598 -1.037 1.00 97.56 9 A 1 ATOM 70 C CG1 . VAL A 1 9 ? 0.172 -3.945 -1.735 1.00 95.01 9 A 1 ATOM 71 C CG2 . VAL A 1 9 ? 1.656 -2.345 -0.536 1.00 95.28 9 A 1 ATOM 72 N N . ALA A 1 10 ? -2.593 -1.438 -1.842 1.00 98.09 10 A 1 ATOM 73 C CA . ALA A 1 10 ? -3.960 -1.678 -2.292 1.00 97.98 10 A 1 ATOM 74 C C . ALA A 1 10 ? -4.253 -0.911 -3.579 1.00 98.17 10 A 1 ATOM 75 O O . ALA A 1 10 ? -4.911 -1.425 -4.485 1.00 97.61 10 A 1 ATOM 76 C CB . ALA A 1 10 ? -4.942 -1.259 -1.201 1.00 97.45 10 A 1 ATOM 77 N N . VAL A 1 11 ? -3.763 0.302 -3.655 1.00 98.22 11 A 1 ATOM 78 C CA . VAL A 1 11 ? -3.964 1.135 -4.840 1.00 98.10 11 A 1 ATOM 79 C C . VAL A 1 11 ? -3.257 0.529 -6.045 1.00 98.18 11 A 1 ATOM 80 O O . VAL A 1 11 ? -3.793 0.504 -7.154 1.00 97.70 11 A 1 ATOM 81 C CB . VAL A 1 11 ? -3.449 2.561 -4.598 1.00 97.48 11 A 1 ATOM 82 C CG1 . VAL A 1 11 ? -3.600 3.403 -5.859 1.00 93.93 11 A 1 ATOM 83 C CG2 . VAL A 1 11 ? -4.198 3.197 -3.445 1.00 94.98 11 A 1 ATOM 84 N N . ALA A 1 12 ? -2.046 0.048 -5.818 1.00 98.28 12 A 1 ATOM 85 C CA . ALA A 1 12 ? -1.261 -0.564 -6.887 1.00 98.12 12 A 1 ATOM 86 C C . ALA A 1 12 ? -1.918 -1.852 -7.375 1.00 98.24 12 A 1 ATOM 87 O O . ALA A 1 12 ? -1.900 -2.153 -8.569 1.00 97.53 12 A 1 ATOM 88 C CB . ALA A 1 12 ? 0.151 -0.842 -6.390 1.00 97.58 12 A 1 ATOM 89 N N . CYS A 1 13 ? -2.503 -2.590 -6.460 1.00 97.84 13 A 1 ATOM 90 C CA . CYS A 1 13 ? -3.170 -3.846 -6.788 1.00 97.80 13 A 1 ATOM 91 C C . CYS A 1 13 ? -4.416 -3.601 -7.634 1.00 97.78 13 A 1 ATOM 92 O O . CYS A 1 13 ? -4.724 -4.361 -8.549 1.00 96.53 13 A 1 ATOM 93 C CB . CYS A 1 13 ? -3.553 -4.586 -5.507 1.00 96.84 13 A 1 ATOM 94 S SG . CYS A 1 13 ? -4.220 -6.218 -5.840 1.00 90.37 13 A 1 ATOM 95 N N . ALA A 1 14 ? -5.127 -2.542 -7.314 1.00 97.76 14 A 1 ATOM 96 C CA . ALA A 1 14 ? -6.344 -2.193 -8.044 1.00 97.43 14 A 1 ATOM 97 C C . ALA A 1 14 ? -6.039 -1.844 -9.495 1.00 97.66 14 A 1 ATOM 98 O O . ALA A 1 14 ? -6.876 -2.026 -10.380 1.00 96.15 14 A 1 ATOM 99 C CB . ALA A 1 14 ? -7.038 -1.023 -7.356 1.00 96.36 14 A 1 ATOM 100 N N . SER A 1 15 ? -4.847 -1.335 -9.727 1.00 96.72 15 A 1 ATOM 101 C CA . SER A 1 15 ? -4.417 -0.958 -11.075 1.00 96.32 15 A 1 ATOM 102 C C . SER A 1 15 ? -3.992 -2.177 -11.889 1.00 95.88 15 A 1 ATOM 103 O O . SER A 1 15 ? -4.103 -2.192 -13.115 1.00 92.16 15 A 1 ATOM 104 C CB . SER A 1 15 ? -3.261 0.039 -11.005 1.00 94.68 15 A 1 ATOM 105 O OG . SER A 1 15 ? -2.892 0.456 -12.300 1.00 84.14 15 A 1 ATOM 106 N N . ALA A 1 16 ? -3.494 -3.202 -11.214 1.00 93.92 16 A 1 ATOM 107 C CA . ALA A 1 16 ? -3.020 -4.409 -11.868 1.00 90.90 16 A 1 ATOM 108 C C . ALA A 1 16 ? -4.158 -5.377 -12.186 1.00 90.03 16 A 1 ATOM 109 O O . ALA A 1 16 ? -5.266 -5.211 -11.660 1.00 83.71 16 A 1 ATOM 110 C CB . ALA A 1 16 ? -1.966 -5.088 -10.997 1.00 85.81 16 A 1 ATOM 111 O OXT . ALA A 1 16 ? -3.940 -6.326 -12.946 1.00 78.02 16 A 1 #