# 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_spkb17574 # _entry.id spkb17574 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[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" "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 ARG 2 1 n ILE 3 1 n LEU 4 1 n ILE 5 1 n LEU 6 1 n LEU 7 1 n LEU 8 1 n ALA 9 1 n VAL 10 1 n THR 11 1 n GLN 12 1 n LEU 13 1 n ALA 14 1 n VAL 15 1 n SER 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 21:43:28)" _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 94.87 _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 90.03 1 1 A ARG 2 2 89.02 1 2 A ILE 3 2 96.99 1 3 A LEU 4 2 95.52 1 4 A ILE 5 2 97.23 1 5 A LEU 6 2 95.61 1 6 A LEU 7 2 96.44 1 7 A LEU 8 2 95.66 1 8 A ALA 9 2 98.38 1 9 A VAL 10 2 97.79 1 10 A THR 11 2 96.59 1 11 A GLN 12 2 94.86 1 12 A LEU 13 2 95.50 1 13 A ALA 14 2 98.02 1 14 A VAL 15 2 95.01 1 15 A SER 16 2 89.98 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 ARG . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n GLN . 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 SER . 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 ? -11.561 3.037 -1.657 1.00 95.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.371 3.901 -1.784 1.00 95.75 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.090 3.086 -1.603 1.00 96.15 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.647 2.850 -0.477 1.00 94.45 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.415 5.002 -0.739 1.00 92.78 1 A 1 ATOM 6 C CG . MET A 1 1 ? -9.498 6.156 -1.080 1.00 86.29 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.281 7.292 -2.207 1.00 84.88 1 A 1 ATOM 8 C CE . MET A 1 1 ? -10.010 8.832 -1.343 1.00 74.27 1 A 1 ATOM 9 N N . ARG A 1 2 ? -8.512 2.643 -2.715 1.00 97.47 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -7.285 1.846 -2.683 1.00 97.75 2 A 1 ATOM 11 C C . ARG A 1 2 ? -6.049 2.732 -2.536 1.00 98.14 2 A 1 ATOM 12 O O . ARG A 1 2 ? -4.965 2.238 -2.211 1.00 97.46 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -7.161 1.011 -3.965 1.00 96.97 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -8.148 -0.142 -4.048 1.00 91.77 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -9.559 0.363 -4.295 1.00 89.29 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -10.336 -0.540 -5.120 1.00 83.24 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -10.919 -1.641 -4.679 1.00 80.00 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -10.807 -2.006 -3.422 1.00 73.87 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -11.617 -2.387 -5.518 1.00 73.23 2 A 1 ATOM 20 N N . ILE A 1 3 ? -6.215 4.023 -2.786 1.00 98.19 3 A 1 ATOM 21 C CA . ILE A 1 3 ? -5.100 4.963 -2.684 1.00 98.26 3 A 1 ATOM 22 C C . ILE A 1 3 ? -4.529 4.970 -1.270 1.00 98.48 3 A 1 ATOM 23 O O . ILE A 1 3 ? -3.312 5.016 -1.072 1.00 98.12 3 A 1 ATOM 24 C CB . ILE A 1 3 ? -5.537 6.385 -3.079 1.00 97.97 3 A 1 ATOM 25 C CG1 . ILE A 1 3 ? -6.208 6.377 -4.456 1.00 96.20 3 A 1 ATOM 26 C CG2 . ILE A 1 3 ? -4.335 7.326 -3.075 1.00 95.66 3 A 1 ATOM 27 C CD1 . ILE A 1 3 ? -5.299 5.866 -5.559 1.00 93.07 3 A 1 ATOM 28 N N . LEU A 1 4 ? -5.421 4.929 -0.291 1.00 98.25 4 A 1 ATOM 29 C CA . LEU A 1 4 ? -5.005 4.925 1.109 1.00 98.32 4 A 1 ATOM 30 C C . LEU A 1 4 ? -4.177 3.683 1.425 1.00 98.50 4 A 1 ATOM 31 O O . LEU A 1 4 ? -3.171 3.744 2.134 1.00 98.31 4 A 1 ATOM 32 C CB . LEU A 1 4 ? -6.235 4.993 2.024 1.00 98.13 4 A 1 ATOM 33 C CG . LEU A 1 4 ? -6.606 6.405 2.476 1.00 93.21 4 A 1 ATOM 34 C CD1 . LEU A 1 4 ? -5.517 6.975 3.365 1.00 89.66 4 A 1 ATOM 35 C CD2 . LEU A 1 4 ? -6.829 7.307 1.276 1.00 89.81 4 A 1 ATOM 36 N N . ILE A 1 5 ? -4.625 2.544 0.893 1.00 98.52 5 A 1 ATOM 37 C CA . ILE A 1 5 ? -3.910 1.285 1.095 1.00 98.45 5 A 1 ATOM 38 C C . ILE A 1 5 ? -2.524 1.356 0.468 1.00 98.49 5 A 1 ATOM 39 O O . ILE A 1 5 ? -1.537 0.898 1.053 1.00 98.29 5 A 1 ATOM 40 C CB . ILE A 1 5 ? -4.698 0.107 0.492 1.00 98.25 5 A 1 ATOM 41 C CG1 . ILE A 1 5 ? -6.066 -0.004 1.161 1.00 96.64 5 A 1 ATOM 42 C CG2 . ILE A 1 5 ? -3.913 -1.190 0.665 1.00 96.35 5 A 1 ATOM 43 C CD1 . ILE A 1 5 ? -6.977 -1.001 0.487 1.00 92.88 5 A 1 ATOM 44 N N . LEU A 1 6 ? -2.465 1.918 -0.731 1.00 98.47 6 A 1 ATOM 45 C CA . LEU A 1 6 ? -1.190 2.065 -1.430 1.00 98.40 6 A 1 ATOM 46 C C . LEU A 1 6 ? -0.245 2.954 -0.632 1.00 98.52 6 A 1 ATOM 47 O O . LEU A 1 6 ? 0.945 2.659 -0.511 1.00 98.39 6 A 1 ATOM 48 C CB . LEU A 1 6 ? -1.420 2.660 -2.822 1.00 98.20 6 A 1 ATOM 49 C CG . LEU A 1 6 ? -1.868 1.640 -3.863 1.00 91.42 6 A 1 ATOM 50 C CD1 . LEU A 1 6 ? -2.361 2.340 -5.120 1.00 90.21 6 A 1 ATOM 51 C CD2 . LEU A 1 6 ? -0.722 0.701 -4.207 1.00 91.30 6 A 1 ATOM 52 N N . LEU A 1 7 ? -0.780 4.030 -0.096 1.00 98.54 7 A 1 ATOM 53 C CA . LEU A 1 7 ? 0.016 4.960 0.700 1.00 98.50 7 A 1 ATOM 54 C C . LEU A 1 7 ? 0.600 4.245 1.914 1.00 98.60 7 A 1 ATOM 55 O O . LEU A 1 7 ? 1.767 4.438 2.267 1.00 98.48 7 A 1 ATOM 56 C CB . LEU A 1 7 ? -0.859 6.137 1.137 1.00 98.35 7 A 1 ATOM 57 C CG . LEU A 1 7 ? -0.077 7.413 1.439 1.00 93.71 7 A 1 ATOM 58 C CD1 . LEU A 1 7 ? -0.961 8.635 1.230 1.00 92.34 7 A 1 ATOM 59 C CD2 . LEU A 1 7 ? 0.458 7.407 2.854 1.00 93.00 7 A 1 ATOM 60 N N . LEU A 1 8 ? -0.211 3.411 2.543 1.00 98.47 8 A 1 ATOM 61 C CA . LEU A 1 8 ? 0.237 2.646 3.698 1.00 98.35 8 A 1 ATOM 62 C C . LEU A 1 8 ? 1.340 1.674 3.307 1.00 98.54 8 A 1 ATOM 63 O O . LEU A 1 8 ? 2.338 1.535 4.013 1.00 98.44 8 A 1 ATOM 64 C CB . LEU A 1 8 ? -0.940 1.871 4.291 1.00 98.04 8 A 1 ATOM 65 C CG . LEU A 1 8 ? -0.653 1.300 5.676 1.00 91.92 8 A 1 ATOM 66 C CD1 . LEU A 1 8 ? -0.685 2.405 6.723 1.00 90.21 8 A 1 ATOM 67 C CD2 . LEU A 1 8 ? -1.652 0.213 6.023 1.00 91.30 8 A 1 ATOM 68 N N . ALA A 1 9 ? 1.153 0.991 2.180 1.00 98.47 9 A 1 ATOM 69 C CA . ALA A 1 9 ? 2.143 0.035 1.695 1.00 98.43 9 A 1 ATOM 70 C C . ALA A 1 9 ? 3.467 0.726 1.389 1.00 98.58 9 A 1 ATOM 71 O O . ALA A 1 9 ? 4.537 0.185 1.676 1.00 98.31 9 A 1 ATOM 72 C CB . ALA A 1 9 ? 1.616 -0.665 0.449 1.00 98.12 9 A 1 ATOM 73 N N . VAL A 1 10 ? 3.385 1.908 0.809 1.00 98.65 10 A 1 ATOM 74 C CA . VAL A 1 10 ? 4.586 2.670 0.468 1.00 98.61 10 A 1 ATOM 75 C C . VAL A 1 10 ? 5.376 3.011 1.724 1.00 98.66 10 A 1 ATOM 76 O O . VAL A 1 10 ? 6.593 2.821 1.775 1.00 98.29 10 A 1 ATOM 77 C CB . VAL A 1 10 ? 4.230 3.956 -0.291 1.00 98.25 10 A 1 ATOM 78 C CG1 . VAL A 1 10 ? 5.457 4.849 -0.436 1.00 95.66 10 A 1 ATOM 79 C CG2 . VAL A 1 10 ? 3.670 3.619 -1.658 1.00 96.43 10 A 1 ATOM 80 N N . THR A 1 11 ? 4.686 3.499 2.733 1.00 98.55 11 A 1 ATOM 81 C CA . THR A 1 11 ? 5.355 3.865 3.973 1.00 98.44 11 A 1 ATOM 82 C C . THR A 1 11 ? 5.914 2.625 4.665 1.00 98.41 11 A 1 ATOM 83 O O . THR A 1 11 ? 6.961 2.686 5.305 1.00 97.70 11 A 1 ATOM 84 C CB . THR A 1 11 ? 4.409 4.624 4.921 1.00 97.97 11 A 1 ATOM 85 O OG1 . THR A 1 11 ? 5.166 5.117 6.033 1.00 92.78 11 A 1 ATOM 86 C CG2 . THR A 1 11 ? 3.304 3.733 5.440 1.00 92.27 11 A 1 ATOM 87 N N . GLN A 1 12 ? 5.222 1.491 4.520 1.00 98.64 12 A 1 ATOM 88 C CA . GLN A 1 12 ? 5.692 0.235 5.098 1.00 98.54 12 A 1 ATOM 89 C C . GLN A 1 12 ? 7.038 -0.148 4.505 1.00 98.58 12 A 1 ATOM 90 O O . GLN A 1 12 ? 7.955 -0.544 5.226 1.00 97.93 12 A 1 ATOM 91 C CB . GLN A 1 12 ? 4.672 -0.880 4.838 1.00 98.21 12 A 1 ATOM 92 C CG . GLN A 1 12 ? 3.405 -0.717 5.662 1.00 95.39 12 A 1 ATOM 93 C CD . GLN A 1 12 ? 3.665 -0.931 7.138 1.00 92.54 12 A 1 ATOM 94 O OE1 . GLN A 1 12 ? 4.514 -1.729 7.504 1.00 87.81 12 A 1 ATOM 95 N NE2 . GLN A 1 12 ? 2.942 -0.230 7.984 1.00 86.14 12 A 1 ATOM 96 N N . LEU A 1 13 ? 7.158 -0.034 3.188 1.00 98.51 13 A 1 ATOM 97 C CA . LEU A 1 13 ? 8.405 -0.349 2.501 1.00 98.34 13 A 1 ATOM 98 C C . LEU A 1 13 ? 9.517 0.593 2.945 1.00 98.37 13 A 1 ATOM 99 O O . LEU A 1 13 ? 10.667 0.182 3.114 1.00 97.66 13 A 1 ATOM 100 C CB . LEU A 1 13 ? 8.209 -0.265 0.984 1.00 97.97 13 A 1 ATOM 101 C CG . LEU A 1 13 ? 7.968 -1.610 0.304 1.00 93.69 13 A 1 ATOM 102 C CD1 . LEU A 1 13 ? 9.219 -2.459 0.366 1.00 89.47 13 A 1 ATOM 103 C CD2 . LEU A 1 13 ? 6.799 -2.329 0.950 1.00 90.01 13 A 1 ATOM 104 N N . ALA A 1 14 ? 9.171 1.853 3.126 1.00 98.38 14 A 1 ATOM 105 C CA . ALA A 1 14 ? 10.144 2.855 3.552 1.00 98.25 14 A 1 ATOM 106 C C . ALA A 1 14 ? 10.599 2.605 4.985 1.00 98.23 14 A 1 ATOM 107 O O . ALA A 1 14 ? 11.776 2.766 5.309 1.00 97.49 14 A 1 ATOM 108 C CB . ALA A 1 14 ? 9.541 4.250 3.431 1.00 97.76 14 A 1 ATOM 109 N N . VAL A 1 15 ? 9.663 2.216 5.833 1.00 97.88 15 A 1 ATOM 110 C CA . VAL A 1 15 ? 9.967 1.944 7.236 1.00 97.43 15 A 1 ATOM 111 C C . VAL A 1 15 ? 10.736 0.642 7.392 1.00 97.23 15 A 1 ATOM 112 O O . VAL A 1 15 ? 11.584 0.515 8.280 1.00 95.05 15 A 1 ATOM 113 C CB . VAL A 1 15 ? 8.679 1.889 8.074 1.00 96.12 15 A 1 ATOM 114 C CG1 . VAL A 1 15 ? 8.979 1.433 9.499 1.00 90.19 15 A 1 ATOM 115 C CG2 . VAL A 1 15 ? 8.008 3.246 8.101 1.00 91.17 15 A 1 ATOM 116 N N . SER A 1 16 ? 10.422 -0.320 6.524 1.00 96.13 16 A 1 ATOM 117 C CA . SER A 1 16 ? 11.061 -1.637 6.563 1.00 94.53 16 A 1 ATOM 118 C C . SER A 1 16 ? 12.585 -1.502 6.655 1.00 92.22 16 A 1 ATOM 119 O O . SER A 1 16 ? 13.178 -2.058 7.596 1.00 87.31 16 A 1 ATOM 120 C CB . SER A 1 16 ? 10.672 -2.452 5.333 1.00 91.20 16 A 1 ATOM 121 O OG . SER A 1 16 ? 9.285 -2.703 5.317 1.00 84.40 16 A 1 ATOM 122 O OXT . SER A 1 16 ? 13.172 -0.846 5.819 1.00 84.06 16 A 1 #