# 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_spkb23755 # _entry.id spkb23755 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 ASN 2 1 n ARG 3 1 n ILE 4 1 n LEU 5 1 n LEU 6 1 n THR 7 1 n LEU 8 1 n LEU 9 1 n THR 10 1 n LEU 11 1 n THR 12 1 n LEU 13 1 n LEU 14 1 n ALA 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 @ 2025-07-04 03:28:32)" _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 96.19 _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 90.74 1 1 A ASN 2 2 94.22 1 2 A ARG 3 2 92.74 1 3 A ILE 4 2 97.74 1 4 A LEU 5 2 96.93 1 5 A LEU 6 2 97.34 1 6 A THR 7 2 97.67 1 7 A LEU 8 2 97.72 1 8 A LEU 9 2 96.87 1 9 A THR 10 2 97.02 1 10 A LEU 11 2 97.69 1 11 A THR 12 2 97.36 1 12 A LEU 13 2 97.22 1 13 A LEU 14 2 97.37 1 14 A ALA 15 2 95.79 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 ASN . 2 A 2 A 3 1 n ARG . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n LEU . 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 LEU . 9 A 9 A 10 1 n THR . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 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 ? 8.856 -5.540 0.211 1.00 94.69 1 A 1 ATOM 2 C CA . MET A 1 1 ? 8.202 -6.839 0.355 1.00 95.58 1 A 1 ATOM 3 C C . MET A 1 1 ? 6.747 -6.632 0.773 1.00 96.24 1 A 1 ATOM 4 O O . MET A 1 1 ? 6.452 -6.242 1.900 1.00 95.32 1 A 1 ATOM 5 C CB . MET A 1 1 ? 8.935 -7.702 1.375 1.00 93.71 1 A 1 ATOM 6 C CG . MET A 1 1 ? 8.830 -7.212 2.815 1.00 88.89 1 A 1 ATOM 7 S SD . MET A 1 1 ? 9.867 -8.137 3.945 1.00 84.98 1 A 1 ATOM 8 C CE . MET A 1 1 ? 9.141 -7.686 5.508 1.00 76.48 1 A 1 ATOM 9 N N . ASN A 1 2 ? 5.828 -6.880 -0.183 1.00 96.90 2 A 1 ATOM 10 C CA . ASN A 1 2 ? 4.404 -6.699 0.078 1.00 97.38 2 A 1 ATOM 11 C C . ASN A 1 2 ? 4.059 -5.252 0.426 1.00 97.64 2 A 1 ATOM 12 O O . ASN A 1 2 ? 2.996 -4.971 0.976 1.00 96.85 2 A 1 ATOM 13 C CB . ASN A 1 2 ? 3.943 -7.624 1.205 1.00 96.29 2 A 1 ATOM 14 C CG . ASN A 1 2 ? 3.995 -9.085 0.818 1.00 92.28 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? 3.438 -9.486 -0.196 1.00 89.78 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? 4.650 -9.891 1.631 1.00 86.66 2 A 1 ATOM 17 N N . ARG A 1 3 ? 4.958 -4.341 0.096 1.00 97.67 3 A 1 ATOM 18 C CA . ARG A 1 3 ? 4.733 -2.915 0.353 1.00 98.26 3 A 1 ATOM 19 C C . ARG A 1 3 ? 3.625 -2.385 -0.552 1.00 98.55 3 A 1 ATOM 20 O O . ARG A 1 3 ? 2.925 -1.437 -0.202 1.00 98.02 3 A 1 ATOM 21 C CB . ARG A 1 3 ? 6.020 -2.129 0.114 1.00 97.75 3 A 1 ATOM 22 C CG . ARG A 1 3 ? 6.874 -1.762 1.345 1.00 94.95 3 A 1 ATOM 23 C CD . ARG A 1 3 ? 6.438 -2.127 2.603 1.00 93.00 3 A 1 ATOM 24 N NE . ARG A 1 3 ? 6.934 -1.377 3.746 1.00 89.52 3 A 1 ATOM 25 C CZ . ARG A 1 3 ? 8.069 -1.618 4.339 1.00 87.50 3 A 1 ATOM 26 N NH1 . ARG A 1 3 ? 9.044 -2.278 3.757 1.00 83.02 3 A 1 ATOM 27 N NH2 . ARG A 1 3 ? 8.213 -1.200 5.554 1.00 81.93 3 A 1 ATOM 28 N N . ILE A 1 4 ? 3.488 -3.008 -1.709 1.00 98.29 4 A 1 ATOM 29 C CA . ILE A 1 4 ? 2.451 -2.612 -2.655 1.00 98.39 4 A 1 ATOM 30 C C . ILE A 1 4 ? 1.067 -2.809 -2.047 1.00 98.54 4 A 1 ATOM 31 O O . ILE A 1 4 ? 0.171 -1.983 -2.225 1.00 98.36 4 A 1 ATOM 32 C CB . ILE A 1 4 ? 2.562 -3.425 -3.954 1.00 98.35 4 A 1 ATOM 33 C CG1 . ILE A 1 4 ? 3.934 -3.215 -4.603 1.00 97.49 4 A 1 ATOM 34 C CG2 . ILE A 1 4 ? 1.448 -3.032 -4.912 1.00 97.10 4 A 1 ATOM 35 C CD1 . ILE A 1 4 ? 4.219 -1.762 -4.929 1.00 95.40 4 A 1 ATOM 36 N N . LEU A 1 5 ? 0.897 -3.895 -1.337 1.00 98.48 5 A 1 ATOM 37 C CA . LEU A 1 5 ? -0.380 -4.195 -0.704 1.00 98.39 5 A 1 ATOM 38 C C . LEU A 1 5 ? -0.746 -3.122 0.317 1.00 98.50 5 A 1 ATOM 39 O O . LEU A 1 5 ? -1.891 -2.676 0.388 1.00 98.40 5 A 1 ATOM 40 C CB . LEU A 1 5 ? -0.321 -5.562 -0.016 1.00 98.29 5 A 1 ATOM 41 C CG . LEU A 1 5 ? -0.057 -6.741 -0.950 1.00 95.91 5 A 1 ATOM 42 C CD1 . LEU A 1 5 ? 0.055 -8.030 -0.155 1.00 93.61 5 A 1 ATOM 43 C CD2 . LEU A 1 5 ? -1.173 -6.852 -1.979 1.00 93.85 5 A 1 ATOM 44 N N . LEU A 1 6 ? 0.232 -2.705 1.100 1.00 98.57 6 A 1 ATOM 45 C CA . LEU A 1 6 ? 0.024 -1.674 2.108 1.00 98.56 6 A 1 ATOM 46 C C . LEU A 1 6 ? -0.318 -0.347 1.448 1.00 98.63 6 A 1 ATOM 47 O O . LEU A 1 6 ? -1.187 0.393 1.919 1.00 98.55 6 A 1 ATOM 48 C CB . LEU A 1 6 ? 1.280 -1.519 2.968 1.00 98.48 6 A 1 ATOM 49 C CG . LEU A 1 6 ? 1.694 -2.775 3.736 1.00 96.65 6 A 1 ATOM 50 C CD1 . LEU A 1 6 ? 2.981 -2.524 4.504 1.00 94.54 6 A 1 ATOM 51 C CD2 . LEU A 1 6 ? 0.588 -3.202 4.686 1.00 94.77 6 A 1 ATOM 52 N N . THR A 1 7 ? 0.359 -0.055 0.365 1.00 98.33 7 A 1 ATOM 53 C CA . THR A 1 7 ? 0.131 1.177 -0.371 1.00 98.27 7 A 1 ATOM 54 C C . THR A 1 7 ? -1.289 1.217 -0.933 1.00 98.46 7 A 1 ATOM 55 O O . THR A 1 7 ? -1.984 2.230 -0.820 1.00 98.32 7 A 1 ATOM 56 C CB . THR A 1 7 ? 1.141 1.310 -1.511 1.00 98.18 7 A 1 ATOM 57 O OG1 . THR A 1 7 ? 2.466 1.311 -0.985 1.00 96.27 7 A 1 ATOM 58 C CG2 . THR A 1 7 ? 0.908 2.605 -2.272 1.00 95.85 7 A 1 ATOM 59 N N . LEU A 1 8 ? -1.721 0.133 -1.527 1.00 98.47 8 A 1 ATOM 60 C CA . LEU A 1 8 ? -3.056 0.050 -2.097 1.00 98.47 8 A 1 ATOM 61 C C . LEU A 1 8 ? -4.119 0.232 -1.023 1.00 98.56 8 A 1 ATOM 62 O O . LEU A 1 8 ? -5.131 0.897 -1.244 1.00 98.40 8 A 1 ATOM 63 C CB . LEU A 1 8 ? -3.243 -1.298 -2.787 1.00 98.42 8 A 1 ATOM 64 C CG . LEU A 1 8 ? -2.388 -1.494 -4.036 1.00 97.37 8 A 1 ATOM 65 C CD1 . LEU A 1 8 ? -2.552 -2.907 -4.560 1.00 95.93 8 A 1 ATOM 66 C CD2 . LEU A 1 8 ? -2.779 -0.486 -5.104 1.00 96.10 8 A 1 ATOM 67 N N . LEU A 1 9 ? -3.884 -0.346 0.127 1.00 98.62 9 A 1 ATOM 68 C CA . LEU A 1 9 ? -4.812 -0.241 1.243 1.00 98.48 9 A 1 ATOM 69 C C . LEU A 1 9 ? -4.941 1.213 1.678 1.00 98.58 9 A 1 ATOM 70 O O . LEU A 1 9 ? -6.046 1.715 1.894 1.00 98.38 9 A 1 ATOM 71 C CB . LEU A 1 9 ? -4.327 -1.121 2.398 1.00 98.31 9 A 1 ATOM 72 C CG . LEU A 1 9 ? -5.272 -1.207 3.594 1.00 95.70 9 A 1 ATOM 73 C CD1 . LEU A 1 9 ? -5.053 -2.529 4.326 1.00 92.82 9 A 1 ATOM 74 C CD2 . LEU A 1 9 ? -5.034 -0.059 4.552 1.00 94.09 9 A 1 ATOM 75 N N . THR A 1 10 ? -3.818 1.891 1.804 1.00 98.27 10 A 1 ATOM 76 C CA . THR A 1 10 ? -3.794 3.287 2.213 1.00 98.14 10 A 1 ATOM 77 C C . THR A 1 10 ? -4.546 4.160 1.212 1.00 98.18 10 A 1 ATOM 78 O O . THR A 1 10 ? -5.351 5.014 1.595 1.00 97.65 10 A 1 ATOM 79 C CB . THR A 1 10 ? -2.350 3.787 2.344 1.00 97.82 10 A 1 ATOM 80 O OG1 . THR A 1 10 ? -1.647 3.002 3.304 1.00 94.92 10 A 1 ATOM 81 C CG2 . THR A 1 10 ? -2.333 5.242 2.794 1.00 94.15 10 A 1 ATOM 82 N N . LEU A 1 11 ? -4.294 3.947 -0.074 1.00 98.65 11 A 1 ATOM 83 C CA . LEU A 1 11 ? -4.948 4.712 -1.123 1.00 98.57 11 A 1 ATOM 84 C C . LEU A 1 11 ? -6.451 4.490 -1.095 1.00 98.62 11 A 1 ATOM 85 O O . LEU A 1 11 ? -7.228 5.418 -1.324 1.00 98.16 11 A 1 ATOM 86 C CB . LEU A 1 11 ? -4.387 4.316 -2.486 1.00 98.39 11 A 1 ATOM 87 C CG . LEU A 1 11 ? -2.922 4.704 -2.703 1.00 97.37 11 A 1 ATOM 88 C CD1 . LEU A 1 11 ? -2.428 4.133 -4.023 1.00 95.97 11 A 1 ATOM 89 C CD2 . LEU A 1 11 ? -2.770 6.213 -2.683 1.00 95.81 11 A 1 ATOM 90 N N . THR A 1 12 ? -6.851 3.281 -0.811 1.00 98.39 12 A 1 ATOM 91 C CA . THR A 1 12 ? -8.262 2.935 -0.750 1.00 98.28 12 A 1 ATOM 92 C C . THR A 1 12 ? -8.961 3.698 0.373 1.00 98.34 12 A 1 ATOM 93 O O . THR A 1 12 ? -10.082 4.179 0.206 1.00 97.57 12 A 1 ATOM 94 C CB . THR A 1 12 ? -8.440 1.432 -0.527 1.00 97.91 12 A 1 ATOM 95 O OG1 . THR A 1 12 ? -7.824 0.710 -1.592 1.00 95.97 12 A 1 ATOM 96 C CG2 . THR A 1 12 ? -9.915 1.079 -0.484 1.00 95.03 12 A 1 ATOM 97 N N . LEU A 1 13 ? -8.307 3.816 1.503 1.00 98.37 13 A 1 ATOM 98 C CA . LEU A 1 13 ? -8.867 4.527 2.643 1.00 98.27 13 A 1 ATOM 99 C C . LEU A 1 13 ? -8.976 6.020 2.364 1.00 98.39 13 A 1 ATOM 100 O O . LEU A 1 13 ? -9.947 6.668 2.756 1.00 97.79 13 A 1 ATOM 101 C CB . LEU A 1 13 ? -7.996 4.300 3.878 1.00 98.12 13 A 1 ATOM 102 C CG . LEU A 1 13 ? -7.979 2.862 4.390 1.00 96.95 13 A 1 ATOM 103 C CD1 . LEU A 1 13 ? -6.981 2.730 5.528 1.00 94.98 13 A 1 ATOM 104 C CD2 . LEU A 1 13 ? -9.365 2.461 4.858 1.00 94.90 13 A 1 ATOM 105 N N . LEU A 1 14 ? -7.973 6.563 1.699 1.00 98.48 14 A 1 ATOM 106 C CA . LEU A 1 14 ? -7.936 7.982 1.386 1.00 98.39 14 A 1 ATOM 107 C C . LEU A 1 14 ? -8.943 8.356 0.306 1.00 98.48 14 A 1 ATOM 108 O O . LEU A 1 14 ? -9.461 9.476 0.293 1.00 97.90 14 A 1 ATOM 109 C CB . LEU A 1 14 ? -6.526 8.381 0.942 1.00 98.20 14 A 1 ATOM 110 C CG . LEU A 1 14 ? -5.460 8.264 2.036 1.00 97.30 14 A 1 ATOM 111 C CD1 . LEU A 1 14 ? -4.083 8.536 1.455 1.00 95.24 14 A 1 ATOM 112 C CD2 . LEU A 1 14 ? -5.760 9.239 3.158 1.00 94.96 14 A 1 ATOM 113 N N . ALA A 1 15 ? -9.208 7.443 -0.585 1.00 98.07 15 A 1 ATOM 114 C CA . ALA A 1 15 ? -10.119 7.684 -1.700 1.00 97.37 15 A 1 ATOM 115 C C . ALA A 1 15 ? -11.436 6.953 -1.491 1.00 97.03 15 A 1 ATOM 116 O O . ALA A 1 15 ? -12.504 7.589 -1.619 1.00 95.74 15 A 1 ATOM 117 C CB . ALA A 1 15 ? -9.454 7.256 -3.009 1.00 96.14 15 A 1 ATOM 118 O OXT . ALA A 1 15 ? -11.408 5.766 -1.209 1.00 90.37 15 A 1 #