# 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_spkb44780 # _entry.id spkb44780 # 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 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" "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 LYS 2 1 n LEU 3 1 n LEU 4 1 n ILE 5 1 n VAL 6 1 n LEU 7 1 n THR 8 1 n CYS 9 1 n ILE 10 1 n SER 11 1 n LEU 12 1 n CYS 13 1 n SER 14 1 n CYS 15 # _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 10:10:29)" _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 93.77 _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 90.01 1 1 A LYS 2 2 91.51 1 2 A LEU 3 2 93.81 1 3 A LEU 4 2 93.98 1 4 A ILE 5 2 96.68 1 5 A VAL 6 2 96.85 1 6 A LEU 7 2 94.50 1 7 A THR 8 2 95.36 1 8 A CYS 9 2 94.92 1 9 A ILE 10 2 95.35 1 10 A SER 11 2 95.87 1 11 A LEU 12 2 95.00 1 12 A CYS 13 2 94.49 1 13 A SER 14 2 92.11 1 14 A CYS 15 2 86.70 1 15 # _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 LEU . 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 THR . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n SER . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n CYS . 15 A 15 # _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 ? 3.315 8.825 4.408 1.00 95.57 1 A 1 ATOM 2 C CA . MET A 1 1 ? 2.126 9.053 3.568 1.00 96.27 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.185 7.859 3.621 1.00 96.39 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.634 6.718 3.654 1.00 94.59 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.529 9.281 2.111 1.00 93.77 1 A 1 ATOM 6 C CG . MET A 1 1 ? 3.381 10.524 1.915 1.00 88.28 1 A 1 ATOM 7 S SD . MET A 1 1 ? 3.847 10.761 0.193 1.00 82.67 1 A 1 ATOM 8 C CE . MET A 1 1 ? 4.756 12.285 0.308 1.00 72.57 1 A 1 ATOM 9 N N . LYS A 1 2 ? -0.109 8.131 3.623 1.00 96.57 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -1.108 7.061 3.637 1.00 96.71 2 A 1 ATOM 11 C C . LYS A 1 2 ? -1.147 6.346 2.291 1.00 96.86 2 A 1 ATOM 12 O O . LYS A 1 2 ? -1.580 5.198 2.203 1.00 96.32 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -2.491 7.635 3.956 1.00 95.98 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -2.656 8.035 5.409 1.00 90.99 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -4.096 8.415 5.703 1.00 88.96 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -4.305 8.696 7.182 1.00 83.88 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -3.540 9.878 7.627 1.00 77.36 2 A 1 ATOM 18 N N . LEU A 1 3 ? -0.703 7.022 1.255 1.00 97.15 3 A 1 ATOM 19 C CA . LEU A 1 3 ? -0.688 6.453 -0.087 1.00 97.46 3 A 1 ATOM 20 C C . LEU A 1 3 ? 0.205 5.215 -0.126 1.00 97.89 3 A 1 ATOM 21 O O . LEU A 1 3 ? -0.100 4.232 -0.805 1.00 97.17 3 A 1 ATOM 22 C CB . LEU A 1 3 ? -0.202 7.503 -1.096 1.00 96.97 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -0.510 7.208 -2.570 1.00 90.33 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? 0.342 6.070 -3.088 1.00 85.89 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -1.989 6.895 -2.735 1.00 87.63 3 A 1 ATOM 26 N N . LEU A 1 4 ? 1.297 5.255 0.624 1.00 97.71 4 A 1 ATOM 27 C CA . LEU A 1 4 ? 2.217 4.122 0.683 1.00 97.75 4 A 1 ATOM 28 C C . LEU A 1 4 ? 1.538 2.911 1.301 1.00 97.97 4 A 1 ATOM 29 O O . LEU A 1 4 ? 1.805 1.769 0.918 1.00 97.64 4 A 1 ATOM 30 C CB . LEU A 1 4 ? 3.451 4.501 1.503 1.00 97.55 4 A 1 ATOM 31 C CG . LEU A 1 4 ? 4.351 5.527 0.815 1.00 90.73 4 A 1 ATOM 32 C CD1 . LEU A 1 4 ? 5.447 5.978 1.765 1.00 85.45 4 A 1 ATOM 33 C CD2 . LEU A 1 4 ? 4.961 4.929 -0.446 1.00 87.05 4 A 1 ATOM 34 N N . ILE A 1 5 ? 0.673 3.165 2.267 1.00 97.93 5 A 1 ATOM 35 C CA . ILE A 1 5 ? -0.063 2.096 2.930 1.00 97.77 5 A 1 ATOM 36 C C . ILE A 1 5 ? -0.998 1.420 1.937 1.00 97.76 5 A 1 ATOM 37 O O . ILE A 1 5 ? -1.152 0.196 1.939 1.00 97.37 5 A 1 ATOM 38 C CB . ILE A 1 5 ? -0.871 2.637 4.123 1.00 97.76 5 A 1 ATOM 39 C CG1 . ILE A 1 5 ? 0.070 3.244 5.166 1.00 96.17 5 A 1 ATOM 40 C CG2 . ILE A 1 5 ? -1.704 1.512 4.746 1.00 95.38 5 A 1 ATOM 41 C CD1 . ILE A 1 5 ? -0.657 3.943 6.296 1.00 93.32 5 A 1 ATOM 42 N N . VAL A 1 6 ? -1.608 2.218 1.091 1.00 97.96 6 A 1 ATOM 43 C CA . VAL A 1 6 ? -2.528 1.693 0.086 1.00 97.78 6 A 1 ATOM 44 C C . VAL A 1 6 ? -1.774 0.782 -0.877 1.00 97.71 6 A 1 ATOM 45 O O . VAL A 1 6 ? -2.228 -0.316 -1.203 1.00 97.15 6 A 1 ATOM 46 C CB . VAL A 1 6 ? -3.204 2.830 -0.705 1.00 97.48 6 A 1 ATOM 47 C CG1 . VAL A 1 6 ? -4.109 2.263 -1.792 1.00 94.97 6 A 1 ATOM 48 C CG2 . VAL A 1 6 ? -4.007 3.714 0.235 1.00 94.92 6 A 1 ATOM 49 N N . LEU A 1 7 ? -0.619 1.242 -1.314 1.00 97.29 7 A 1 ATOM 50 C CA . LEU A 1 7 ? 0.200 0.468 -2.237 1.00 96.99 7 A 1 ATOM 51 C C . LEU A 1 7 ? 0.643 -0.840 -1.598 1.00 97.15 7 A 1 ATOM 52 O O . LEU A 1 7 ? 0.647 -1.889 -2.241 1.00 96.97 7 A 1 ATOM 53 C CB . LEU A 1 7 ? 1.425 1.283 -2.648 1.00 96.89 7 A 1 ATOM 54 C CG . LEU A 1 7 ? 2.360 0.562 -3.618 1.00 92.38 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? 1.621 0.205 -4.900 1.00 88.17 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? 3.560 1.439 -3.933 1.00 90.16 7 A 1 ATOM 57 N N . THR A 1 8 ? 1.011 -0.776 -0.333 1.00 97.08 8 A 1 ATOM 58 C CA . THR A 1 8 ? 1.445 -1.954 0.401 1.00 96.98 8 A 1 ATOM 59 C C . THR A 1 8 ? 0.311 -2.965 0.504 1.00 96.92 8 A 1 ATOM 60 O O . THR A 1 8 ? 0.521 -4.170 0.344 1.00 96.05 8 A 1 ATOM 61 C CB . THR A 1 8 ? 1.919 -1.568 1.807 1.00 96.78 8 A 1 ATOM 62 O OG1 . THR A 1 8 ? 3.013 -0.661 1.725 1.00 92.64 8 A 1 ATOM 63 C CG2 . THR A 1 8 ? 2.369 -2.811 2.570 1.00 91.06 8 A 1 ATOM 64 N N . CYS A 1 9 ? -0.881 -2.475 0.776 1.00 96.52 9 A 1 ATOM 65 C CA . CYS A 1 9 ? -2.051 -3.331 0.897 1.00 96.38 9 A 1 ATOM 66 C C . CYS A 1 9 ? -2.305 -4.081 -0.407 1.00 96.53 9 A 1 ATOM 67 O O . CYS A 1 9 ? -2.595 -5.275 -0.404 1.00 95.08 9 A 1 ATOM 68 C CB . CYS A 1 9 ? -3.278 -2.502 1.267 1.00 95.44 9 A 1 ATOM 69 S SG . CYS A 1 9 ? -4.743 -3.502 1.531 1.00 89.57 9 A 1 ATOM 70 N N . ILE A 1 10 ? -2.189 -3.367 -1.510 1.00 97.08 10 A 1 ATOM 71 C CA . ILE A 1 10 ? -2.404 -3.962 -2.824 1.00 96.75 10 A 1 ATOM 72 C C . ILE A 1 10 ? -1.340 -5.015 -3.105 1.00 96.80 10 A 1 ATOM 73 O O . ILE A 1 10 ? -1.639 -6.095 -3.618 1.00 96.37 10 A 1 ATOM 74 C CB . ILE A 1 10 ? -2.381 -2.885 -3.921 1.00 96.70 10 A 1 ATOM 75 C CG1 . ILE A 1 10 ? -3.540 -1.906 -3.724 1.00 94.96 10 A 1 ATOM 76 C CG2 . ILE A 1 10 ? -2.471 -3.539 -5.299 1.00 93.41 10 A 1 ATOM 77 C CD1 . ILE A 1 10 ? -3.468 -0.694 -4.624 1.00 90.76 10 A 1 ATOM 78 N N . SER A 1 11 ? -0.100 -4.704 -2.758 1.00 97.57 11 A 1 ATOM 79 C CA . SER A 1 11 ? 1.006 -5.628 -2.976 1.00 97.62 11 A 1 ATOM 80 C C . SER A 1 11 ? 0.804 -6.921 -2.193 1.00 97.65 11 A 1 ATOM 81 O O . SER A 1 11 ? 1.045 -8.011 -2.706 1.00 96.67 11 A 1 ATOM 82 C CB . SER A 1 11 ? 2.323 -4.969 -2.570 1.00 96.91 11 A 1 ATOM 83 O OG . SER A 1 11 ? 2.581 -3.843 -3.387 1.00 88.81 11 A 1 ATOM 84 N N . LEU A 1 12 ? 0.355 -6.802 -0.955 1.00 97.94 12 A 1 ATOM 85 C CA . LEU A 1 12 ? 0.109 -7.963 -0.107 1.00 97.64 12 A 1 ATOM 86 C C . LEU A 1 12 ? -1.028 -8.807 -0.658 1.00 97.66 12 A 1 ATOM 87 O O . LEU A 1 12 ? -0.975 -10.041 -0.617 1.00 96.73 12 A 1 ATOM 88 C CB . LEU A 1 12 ? -0.222 -7.507 1.316 1.00 97.06 12 A 1 ATOM 89 C CG . LEU A 1 12 ? 0.954 -6.883 2.059 1.00 93.33 12 A 1 ATOM 90 C CD1 . LEU A 1 12 ? 0.480 -6.276 3.371 1.00 89.20 12 A 1 ATOM 91 C CD2 . LEU A 1 12 ? 2.023 -7.935 2.325 1.00 90.41 12 A 1 ATOM 92 N N . CYS A 1 13 ? -2.060 -8.151 -1.158 1.00 96.24 13 A 1 ATOM 93 C CA . CYS A 1 13 ? -3.207 -8.847 -1.722 1.00 96.00 13 A 1 ATOM 94 C C . CYS A 1 13 ? -2.903 -9.399 -3.112 1.00 96.43 13 A 1 ATOM 95 O O . CYS A 1 13 ? -3.624 -10.257 -3.615 1.00 95.43 13 A 1 ATOM 96 C CB . CYS A 1 13 ? -4.413 -7.908 -1.788 1.00 94.50 13 A 1 ATOM 97 S SG . CYS A 1 13 ? -5.035 -7.441 -0.169 1.00 88.36 13 A 1 ATOM 98 N N . SER A 1 14 ? -1.842 -8.892 -3.710 1.00 95.55 14 A 1 ATOM 99 C CA . SER A 1 14 ? -1.445 -9.303 -5.051 1.00 94.92 14 A 1 ATOM 100 C C . SER A 1 14 ? -0.354 -10.370 -5.010 1.00 94.00 14 A 1 ATOM 101 O O . SER A 1 14 ? 0.324 -10.619 -6.007 1.00 89.80 14 A 1 ATOM 102 C CB . SER A 1 14 ? -0.958 -8.095 -5.846 1.00 93.16 14 A 1 ATOM 103 O OG . SER A 1 14 ? -0.674 -8.440 -7.178 1.00 85.23 14 A 1 ATOM 104 N N . CYS A 1 15 ? -0.197 -11.029 -3.860 1.00 93.25 15 A 1 ATOM 105 C CA . CYS A 1 15 ? 0.817 -12.064 -3.699 1.00 91.64 15 A 1 ATOM 106 C C . CYS A 1 15 ? 0.451 -13.321 -4.490 1.00 90.20 15 A 1 ATOM 107 O O . CYS A 1 15 ? 1.312 -14.188 -4.669 1.00 85.64 15 A 1 ATOM 108 C CB . CYS A 1 15 ? 1.000 -12.390 -2.216 1.00 87.22 15 A 1 ATOM 109 S SG . CYS A 1 15 ? 1.864 -11.081 -1.331 1.00 80.91 15 A 1 ATOM 110 O OXT . CYS A 1 15 ? -0.710 -13.465 -4.924 1.00 78.04 15 A 1 #