# 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_spkb10914 # _entry.id spkb10914 # 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 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)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" "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" "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 HIS 2 1 n LEU 3 1 n ARG 4 1 n ASN 5 1 n ILE 6 1 n VAL 7 1 n ILE 8 1 n ALA 9 1 n LEU 10 1 n ALA 11 1 n ALA 12 1 n THR 13 1 n ALA 14 1 n VAL 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 @ 2025-07-06 05:19:01)" _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 94.93 _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 87.53 1 1 A HIS 2 2 91.68 1 2 A LEU 3 2 96.90 1 3 A ARG 4 2 90.22 1 4 A ASN 5 2 96.48 1 5 A ILE 6 2 96.96 1 6 A VAL 7 2 97.85 1 7 A ILE 8 2 96.32 1 8 A ALA 9 2 98.27 1 9 A LEU 10 2 96.77 1 10 A ALA 11 2 98.27 1 11 A ALA 12 2 98.46 1 12 A THR 13 2 96.76 1 13 A ALA 14 2 97.59 1 14 A VAL 15 2 95.17 1 15 A ALA 16 2 90.65 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 HIS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n ASN . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n VAL . 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 ? 1.557 -10.743 0.201 1.00 91.05 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.612 -10.027 1.487 1.00 92.81 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.568 -8.914 1.524 1.00 94.56 1 A 1 ATOM 4 O O . MET A 1 1 ? 0.709 -7.898 0.843 1.00 93.07 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.994 -9.428 1.690 1.00 89.03 1 A 1 ATOM 6 C CG . MET A 1 1 ? 3.268 -9.098 3.146 1.00 84.11 1 A 1 ATOM 7 S SD . MET A 1 1 ? 3.414 -10.581 4.126 1.00 82.82 1 A 1 ATOM 8 C CE . MET A 1 1 ? 3.888 -9.871 5.701 1.00 72.76 1 A 1 ATOM 9 N N . HIS A 1 2 ? -0.475 -9.128 2.306 1.00 95.49 2 A 1 ATOM 10 C CA . HIS A 1 2 ? -1.570 -8.162 2.398 1.00 96.66 2 A 1 ATOM 11 C C . HIS A 1 2 ? -1.107 -6.851 3.026 1.00 97.69 2 A 1 ATOM 12 O O . HIS A 1 2 ? -1.598 -5.783 2.678 1.00 97.09 2 A 1 ATOM 13 C CB . HIS A 1 2 ? -2.705 -8.749 3.237 1.00 95.65 2 A 1 ATOM 14 C CG . HIS A 1 2 ? -3.263 -10.012 2.650 1.00 93.18 2 A 1 ATOM 15 N ND1 . HIS A 1 2 ? -4.067 -10.875 3.350 1.00 85.42 2 A 1 ATOM 16 C CD2 . HIS A 1 2 ? -3.125 -10.559 1.415 1.00 83.22 2 A 1 ATOM 17 C CE1 . HIS A 1 2 ? -4.399 -11.891 2.566 1.00 86.53 2 A 1 ATOM 18 N NE2 . HIS A 1 2 ? -3.839 -11.728 1.386 1.00 85.83 2 A 1 ATOM 19 N N . LEU A 1 3 ? -0.171 -6.929 3.953 1.00 97.55 3 A 1 ATOM 20 C CA . LEU A 1 3 ? 0.330 -5.741 4.641 1.00 97.99 3 A 1 ATOM 21 C C . LEU A 1 3 ? 0.818 -4.696 3.647 1.00 98.26 3 A 1 ATOM 22 O O . LEU A 1 3 ? 0.459 -3.522 3.734 1.00 97.85 3 A 1 ATOM 23 C CB . LEU A 1 3 ? 1.463 -6.133 5.590 1.00 97.81 3 A 1 ATOM 24 C CG . LEU A 1 3 ? 1.020 -7.070 6.712 1.00 96.48 3 A 1 ATOM 25 C CD1 . LEU A 1 3 ? 2.221 -7.500 7.540 1.00 95.00 3 A 1 ATOM 26 C CD2 . LEU A 1 3 ? -0.016 -6.397 7.596 1.00 94.25 3 A 1 ATOM 27 N N . ARG A 1 4 ? 1.635 -5.121 2.682 1.00 97.44 4 A 1 ATOM 28 C CA . ARG A 1 4 ? 2.171 -4.203 1.680 1.00 97.77 4 A 1 ATOM 29 C C . ARG A 1 4 ? 1.062 -3.656 0.800 1.00 98.07 4 A 1 ATOM 30 O O . ARG A 1 4 ? 0.993 -2.457 0.543 1.00 97.76 4 A 1 ATOM 31 C CB . ARG A 1 4 ? 3.213 -4.912 0.815 1.00 97.24 4 A 1 ATOM 32 C CG . ARG A 1 4 ? 4.379 -5.412 1.622 1.00 92.17 4 A 1 ATOM 33 C CD . ARG A 1 4 ? 5.495 -5.901 0.734 1.00 90.41 4 A 1 ATOM 34 N NE . ARG A 1 4 ? 5.040 -6.939 -0.199 1.00 85.12 4 A 1 ATOM 35 C CZ . ARG A 1 4 ? 4.597 -6.692 -1.426 1.00 84.09 4 A 1 ATOM 36 N NH1 . ARG A 1 4 ? 4.525 -5.459 -1.879 1.00 77.15 4 A 1 ATOM 37 N NH2 . ARG A 1 4 ? 4.205 -7.692 -2.201 1.00 75.24 4 A 1 ATOM 38 N N . ASN A 1 5 ? 0.199 -4.540 0.335 1.00 97.80 5 A 1 ATOM 39 C CA . ASN A 1 5 ? -0.895 -4.137 -0.545 1.00 98.03 5 A 1 ATOM 40 C C . ASN A 1 5 ? -1.800 -3.125 0.143 1.00 98.26 5 A 1 ATOM 41 O O . ASN A 1 5 ? -2.236 -2.154 -0.470 1.00 98.12 5 A 1 ATOM 42 C CB . ASN A 1 5 ? -1.713 -5.360 -0.957 1.00 97.74 5 A 1 ATOM 43 C CG . ASN A 1 5 ? -0.950 -6.235 -1.926 1.00 96.60 5 A 1 ATOM 44 O OD1 . ASN A 1 5 ? 0.266 -6.314 -1.881 1.00 93.37 5 A 1 ATOM 45 N ND2 . ASN A 1 5 ? -1.663 -6.908 -2.814 1.00 91.92 5 A 1 ATOM 46 N N . ILE A 1 6 ? -2.080 -3.360 1.403 1.00 98.11 6 A 1 ATOM 47 C CA . ILE A 1 6 ? -2.939 -2.465 2.165 1.00 98.00 6 A 1 ATOM 48 C C . ILE A 1 6 ? -2.293 -1.092 2.289 1.00 98.26 6 A 1 ATOM 49 O O . ILE A 1 6 ? -2.947 -0.063 2.090 1.00 98.05 6 A 1 ATOM 50 C CB . ILE A 1 6 ? -3.216 -3.044 3.563 1.00 97.81 6 A 1 ATOM 51 C CG1 . ILE A 1 6 ? -4.056 -4.319 3.431 1.00 96.40 6 A 1 ATOM 52 C CG2 . ILE A 1 6 ? -3.953 -2.016 4.416 1.00 96.09 6 A 1 ATOM 53 C CD1 . ILE A 1 6 ? -4.138 -5.106 4.720 1.00 92.92 6 A 1 ATOM 54 N N . VAL A 1 7 ? -1.026 -1.079 2.615 1.00 98.17 7 A 1 ATOM 55 C CA . VAL A 1 7 ? -0.301 0.177 2.765 1.00 98.25 7 A 1 ATOM 56 C C . VAL A 1 7 ? -0.271 0.933 1.444 1.00 98.40 7 A 1 ATOM 57 O O . VAL A 1 7 ? -0.488 2.145 1.399 1.00 98.32 7 A 1 ATOM 58 C CB . VAL A 1 7 ? 1.130 -0.077 3.250 1.00 98.01 7 A 1 ATOM 59 C CG1 . VAL A 1 7 ? 1.917 1.223 3.277 1.00 96.96 7 A 1 ATOM 60 C CG2 . VAL A 1 7 ? 1.099 -0.706 4.633 1.00 96.87 7 A 1 ATOM 61 N N . ILE A 1 8 ? -0.002 0.217 0.377 1.00 97.91 8 A 1 ATOM 62 C CA . ILE A 1 8 ? 0.061 0.823 -0.944 1.00 97.67 8 A 1 ATOM 63 C C . ILE A 1 8 ? -1.290 1.411 -1.320 1.00 97.96 8 A 1 ATOM 64 O O . ILE A 1 8 ? -1.375 2.522 -1.851 1.00 97.96 8 A 1 ATOM 65 C CB . ILE A 1 8 ? 0.485 -0.213 -1.992 1.00 97.33 8 A 1 ATOM 66 C CG1 . ILE A 1 8 ? 1.924 -0.655 -1.729 1.00 95.73 8 A 1 ATOM 67 C CG2 . ILE A 1 8 ? 0.365 0.384 -3.392 1.00 95.53 8 A 1 ATOM 68 C CD1 . ILE A 1 8 ? 2.319 -1.871 -2.545 1.00 90.46 8 A 1 ATOM 69 N N . ALA A 1 9 ? -2.338 0.659 -1.052 1.00 98.28 9 A 1 ATOM 70 C CA . ALA A 1 9 ? -3.684 1.120 -1.362 1.00 98.26 9 A 1 ATOM 71 C C . ALA A 1 9 ? -4.003 2.389 -0.585 1.00 98.47 9 A 1 ATOM 72 O O . ALA A 1 9 ? -4.574 3.340 -1.124 1.00 98.34 9 A 1 ATOM 73 C CB . ALA A 1 9 ? -4.695 0.033 -1.019 1.00 97.99 9 A 1 ATOM 74 N N . LEU A 1 10 ? -3.626 2.399 0.665 1.00 98.23 10 A 1 ATOM 75 C CA . LEU A 1 10 ? -3.862 3.557 1.515 1.00 98.18 10 A 1 ATOM 76 C C . LEU A 1 10 ? -3.093 4.759 0.996 1.00 98.43 10 A 1 ATOM 77 O O . LEU A 1 10 ? -3.606 5.878 0.963 1.00 98.30 10 A 1 ATOM 78 C CB . LEU A 1 10 ? -3.427 3.249 2.943 1.00 97.81 10 A 1 ATOM 79 C CG . LEU A 1 10 ? -3.721 4.384 3.916 1.00 94.66 10 A 1 ATOM 80 C CD1 . LEU A 1 10 ? -5.216 4.623 4.009 1.00 94.08 10 A 1 ATOM 81 C CD2 . LEU A 1 10 ? -3.150 4.065 5.287 1.00 94.46 10 A 1 ATOM 82 N N . ALA A 1 11 ? -1.862 4.521 0.585 1.00 98.42 11 A 1 ATOM 83 C CA . ALA A 1 11 ? -1.020 5.581 0.054 1.00 98.38 11 A 1 ATOM 84 C C . ALA A 1 11 ? -1.639 6.163 -1.207 1.00 98.47 11 A 1 ATOM 85 O O . ALA A 1 11 ? -1.636 7.377 -1.410 1.00 98.08 11 A 1 ATOM 86 C CB . ALA A 1 11 ? 0.368 5.041 -0.251 1.00 98.01 11 A 1 ATOM 87 N N . ALA A 1 12 ? -2.176 5.296 -2.048 1.00 98.63 12 A 1 ATOM 88 C CA . ALA A 1 12 ? -2.812 5.731 -3.287 1.00 98.57 12 A 1 ATOM 89 C C . ALA A 1 12 ? -3.975 6.661 -2.981 1.00 98.65 12 A 1 ATOM 90 O O . ALA A 1 12 ? -4.179 7.668 -3.659 1.00 98.26 12 A 1 ATOM 91 C CB . ALA A 1 12 ? -3.300 4.523 -4.071 1.00 98.18 12 A 1 ATOM 92 N N . THR A 1 13 ? -4.733 6.324 -1.959 1.00 98.49 13 A 1 ATOM 93 C CA . THR A 1 13 ? -5.870 7.143 -1.558 1.00 98.33 13 A 1 ATOM 94 C C . THR A 1 13 ? -5.402 8.509 -1.086 1.00 98.40 13 A 1 ATOM 95 O O . THR A 1 13 ? -6.015 9.531 -1.393 1.00 97.62 13 A 1 ATOM 96 C CB . THR A 1 13 ? -6.646 6.471 -0.426 1.00 97.62 13 A 1 ATOM 97 O OG1 . THR A 1 13 ? -7.098 5.191 -0.867 1.00 93.45 13 A 1 ATOM 98 C CG2 . THR A 1 13 ? -7.837 7.322 -0.029 1.00 93.39 13 A 1 ATOM 99 N N . ALA A 1 14 ? -4.314 8.520 -0.342 1.00 98.06 14 A 1 ATOM 100 C CA . ALA A 1 14 ? -3.758 9.764 0.173 1.00 97.82 14 A 1 ATOM 101 C C . ALA A 1 14 ? -3.279 10.653 -0.966 1.00 97.95 14 A 1 ATOM 102 O O . ALA A 1 14 ? -3.393 11.877 -0.905 1.00 97.05 14 A 1 ATOM 103 C CB . ALA A 1 14 ? -2.600 9.464 1.112 1.00 97.08 14 A 1 ATOM 104 N N . VAL A 1 15 ? -2.733 10.030 -1.995 1.00 97.71 15 A 1 ATOM 105 C CA . VAL A 1 15 ? -2.236 10.768 -3.151 1.00 97.49 15 A 1 ATOM 106 C C . VAL A 1 15 ? -3.374 11.461 -3.882 1.00 97.63 15 A 1 ATOM 107 O O . VAL A 1 15 ? -3.243 12.607 -4.323 1.00 96.20 15 A 1 ATOM 108 C CB . VAL A 1 15 ? -1.503 9.837 -4.118 1.00 95.85 15 A 1 ATOM 109 C CG1 . VAL A 1 15 ? -1.102 10.593 -5.371 1.00 90.26 15 A 1 ATOM 110 C CG2 . VAL A 1 15 ? -0.283 9.247 -3.447 1.00 91.07 15 A 1 ATOM 111 N N . ALA A 1 16 ? -4.480 10.752 -4.013 1.00 95.42 16 A 1 ATOM 112 C CA . ALA A 1 16 ? -5.642 11.283 -4.725 1.00 93.73 16 A 1 ATOM 113 C C . ALA A 1 16 ? -6.773 11.593 -3.756 1.00 92.88 16 A 1 ATOM 114 O O . ALA A 1 16 ? -7.737 10.823 -3.673 1.00 88.86 16 A 1 ATOM 115 C CB . ALA A 1 16 ? -6.104 10.297 -5.778 1.00 90.52 16 A 1 ATOM 116 O OXT . ALA A 1 16 ? -6.690 12.625 -3.071 1.00 82.50 16 A 1 #