# 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_spkb21514 # _entry.id spkb21514 # 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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "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 LEU 2 1 n ARG 3 1 n LEU 4 1 n LEU 5 1 n SER 6 1 n SER 7 1 n LEU 8 1 n LEU 9 1 n LEU 10 1 n VAL 11 1 n ALA 12 1 n LEU 13 1 n ALA 14 1 n SER 15 1 n GLY 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 @ 2025-07-09 23:55:58)" _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 93.75 _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 88.41 1 1 A LEU 2 2 93.21 1 2 A ARG 3 2 87.97 1 3 A LEU 4 2 95.19 1 4 A LEU 5 2 95.40 1 5 A SER 6 2 95.79 1 6 A SER 7 2 95.91 1 7 A LEU 8 2 96.00 1 8 A LEU 9 2 95.72 1 9 A LEU 10 2 95.45 1 10 A VAL 11 2 96.95 1 11 A ALA 12 2 97.69 1 12 A LEU 13 2 94.73 1 13 A ALA 14 2 97.34 1 14 A SER 15 2 93.62 1 15 A GLY 16 2 82.94 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 LEU . 2 A 2 A 3 1 n ARG . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n SER . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n GLY . 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 ? -1.565 10.932 1.472 1.00 93.71 1 A 1 ATOM 2 C CA . MET A 1 1 ? -1.403 9.791 0.552 1.00 94.42 1 A 1 ATOM 3 C C . MET A 1 1 ? -0.926 8.533 1.275 1.00 94.79 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.313 7.662 0.667 1.00 93.32 1 A 1 ATOM 5 C CB . MET A 1 1 ? -0.404 10.156 -0.537 1.00 90.66 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.939 11.201 -1.495 1.00 86.42 1 A 1 ATOM 7 S SD . MET A 1 1 ? -0.120 11.088 -3.088 1.00 81.87 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.629 12.696 -3.190 1.00 72.09 1 A 1 ATOM 9 N N . LEU A 1 2 ? -1.189 8.441 2.549 1.00 95.47 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -0.755 7.291 3.344 1.00 96.38 2 A 1 ATOM 11 C C . LEU A 1 2 ? -1.552 6.031 3.001 1.00 97.20 2 A 1 ATOM 12 O O . LEU A 1 2 ? -1.010 4.931 3.007 1.00 95.99 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -0.879 7.625 4.841 1.00 95.22 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -2.306 7.863 5.324 1.00 92.34 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -2.585 7.005 6.551 1.00 87.88 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -2.513 9.322 5.675 1.00 85.19 2 A 1 ATOM 17 N N . ARG A 1 3 ? -2.837 6.193 2.683 1.00 96.38 3 A 1 ATOM 18 C CA . ARG A 1 3 ? -3.701 5.055 2.356 1.00 97.09 3 A 1 ATOM 19 C C . ARG A 1 3 ? -3.391 4.493 0.976 1.00 97.67 3 A 1 ATOM 20 O O . ARG A 1 3 ? -3.379 3.279 0.791 1.00 96.69 3 A 1 ATOM 21 C CB . ARG A 1 3 ? -5.173 5.465 2.434 1.00 96.14 3 A 1 ATOM 22 C CG . ARG A 1 3 ? -5.734 5.256 3.831 1.00 89.77 3 A 1 ATOM 23 C CD . ARG A 1 3 ? -7.235 5.042 3.769 1.00 87.57 3 A 1 ATOM 24 N NE . ARG A 1 3 ? -7.792 4.775 5.099 1.00 82.61 3 A 1 ATOM 25 C CZ . ARG A 1 3 ? -9.067 4.492 5.327 1.00 78.72 3 A 1 ATOM 26 N NH1 . ARG A 1 3 ? -9.940 4.428 4.339 1.00 71.74 3 A 1 ATOM 27 N NH2 . ARG A 1 3 ? -9.479 4.275 6.558 1.00 73.34 3 A 1 ATOM 28 N N . LEU A 1 4 ? -3.137 5.369 0.023 1.00 97.35 4 A 1 ATOM 29 C CA . LEU A 1 4 ? -2.821 4.946 -1.340 1.00 97.65 4 A 1 ATOM 30 C C . LEU A 1 4 ? -1.525 4.141 -1.371 1.00 97.84 4 A 1 ATOM 31 O O . LEU A 1 4 ? -1.464 3.079 -1.987 1.00 97.29 4 A 1 ATOM 32 C CB . LEU A 1 4 ? -2.714 6.183 -2.237 1.00 97.51 4 A 1 ATOM 33 C CG . LEU A 1 4 ? -4.074 6.697 -2.710 1.00 94.14 4 A 1 ATOM 34 C CD1 . LEU A 1 4 ? -4.042 8.200 -2.923 1.00 90.23 4 A 1 ATOM 35 C CD2 . LEU A 1 4 ? -4.462 6.000 -4.011 1.00 89.51 4 A 1 ATOM 36 N N . LEU A 1 5 ? -0.514 4.641 -0.705 1.00 98.07 5 A 1 ATOM 37 C CA . LEU A 1 5 ? 0.773 3.950 -0.644 1.00 97.99 5 A 1 ATOM 38 C C . LEU A 1 5 ? 0.666 2.675 0.186 1.00 97.94 5 A 1 ATOM 39 O O . LEU A 1 5 ? 1.237 1.648 -0.173 1.00 97.54 5 A 1 ATOM 40 C CB . LEU A 1 5 ? 1.828 4.885 -0.050 1.00 97.78 5 A 1 ATOM 41 C CG . LEU A 1 5 ? 2.774 5.458 -1.099 1.00 94.21 5 A 1 ATOM 42 C CD1 . LEU A 1 5 ? 2.460 6.922 -1.381 1.00 89.97 5 A 1 ATOM 43 C CD2 . LEU A 1 5 ? 4.218 5.324 -0.625 1.00 89.70 5 A 1 ATOM 44 N N . SER A 1 6 ? -0.076 2.733 1.263 1.00 98.02 6 A 1 ATOM 45 C CA . SER A 1 6 ? -0.264 1.583 2.143 1.00 97.92 6 A 1 ATOM 46 C C . SER A 1 6 ? -0.978 0.449 1.414 1.00 97.99 6 A 1 ATOM 47 O O . SER A 1 6 ? -0.637 -0.720 1.580 1.00 97.52 6 A 1 ATOM 48 C CB . SER A 1 6 ? -1.063 1.990 3.373 1.00 97.18 6 A 1 ATOM 49 O OG . SER A 1 6 ? -0.200 2.352 4.425 1.00 86.09 6 A 1 ATOM 50 N N . SER A 1 7 ? -1.946 0.795 0.589 1.00 97.88 7 A 1 ATOM 51 C CA . SER A 1 7 ? -2.689 -0.194 -0.188 1.00 97.93 7 A 1 ATOM 52 C C . SER A 1 7 ? -1.770 -0.912 -1.172 1.00 98.16 7 A 1 ATOM 53 O O . SER A 1 7 ? -1.831 -2.129 -1.324 1.00 97.56 7 A 1 ATOM 54 C CB . SER A 1 7 ? -3.821 0.489 -0.948 1.00 97.34 7 A 1 ATOM 55 O OG . SER A 1 7 ? -5.056 0.240 -0.319 1.00 86.56 7 A 1 ATOM 56 N N . LEU A 1 8 ? -0.919 -0.141 -1.825 1.00 97.79 8 A 1 ATOM 57 C CA . LEU A 1 8 ? 0.027 -0.710 -2.787 1.00 97.84 8 A 1 ATOM 58 C C . LEU A 1 8 ? 1.021 -1.628 -2.084 1.00 97.96 8 A 1 ATOM 59 O O . LEU A 1 8 ? 1.397 -2.671 -2.616 1.00 97.62 8 A 1 ATOM 60 C CB . LEU A 1 8 ? 0.766 0.425 -3.498 1.00 97.79 8 A 1 ATOM 61 C CG . LEU A 1 8 ? 0.873 0.219 -5.005 1.00 95.43 8 A 1 ATOM 62 C CD1 . LEU A 1 8 ? -0.004 1.225 -5.750 1.00 91.72 8 A 1 ATOM 63 C CD2 . LEU A 1 8 ? 2.314 0.359 -5.465 1.00 91.83 8 A 1 ATOM 64 N N . LEU A 1 9 ? 1.433 -1.233 -0.897 1.00 97.92 9 A 1 ATOM 65 C CA . LEU A 1 9 ? 2.378 -2.022 -0.112 1.00 97.77 9 A 1 ATOM 66 C C . LEU A 1 9 ? 1.762 -3.361 0.287 1.00 97.83 9 A 1 ATOM 67 O O . LEU A 1 9 ? 2.418 -4.401 0.210 1.00 97.48 9 A 1 ATOM 68 C CB . LEU A 1 9 ? 2.790 -1.234 1.133 1.00 97.56 9 A 1 ATOM 69 C CG . LEU A 1 9 ? 4.258 -1.424 1.497 1.00 94.48 9 A 1 ATOM 70 C CD1 . LEU A 1 9 ? 5.080 -0.222 1.036 1.00 91.30 9 A 1 ATOM 71 C CD2 . LEU A 1 9 ? 4.413 -1.599 3.002 1.00 91.44 9 A 1 ATOM 72 N N . LEU A 1 10 ? 0.512 -3.332 0.692 1.00 97.83 10 A 1 ATOM 73 C CA . LEU A 1 10 ? -0.200 -4.543 1.089 1.00 97.68 10 A 1 ATOM 74 C C . LEU A 1 10 ? -0.374 -5.485 -0.094 1.00 97.81 10 A 1 ATOM 75 O O . LEU A 1 10 ? -0.200 -6.698 0.040 1.00 97.27 10 A 1 ATOM 76 C CB . LEU A 1 10 ? -1.562 -4.152 1.666 1.00 97.26 10 A 1 ATOM 77 C CG . LEU A 1 10 ? -1.548 -4.044 3.186 1.00 93.60 10 A 1 ATOM 78 C CD1 . LEU A 1 10 ? -2.555 -3.019 3.665 1.00 91.19 10 A 1 ATOM 79 C CD2 . LEU A 1 10 ? -1.867 -5.410 3.797 1.00 90.96 10 A 1 ATOM 80 N N . VAL A 1 11 ? -0.709 -4.928 -1.235 1.00 98.11 11 A 1 ATOM 81 C CA . VAL A 1 11 ? -0.890 -5.719 -2.451 1.00 97.89 11 A 1 ATOM 82 C C . VAL A 1 11 ? 0.443 -6.311 -2.898 1.00 98.00 11 A 1 ATOM 83 O O . VAL A 1 11 ? 0.506 -7.464 -3.328 1.00 97.46 11 A 1 ATOM 84 C CB . VAL A 1 11 ? -1.498 -4.854 -3.564 1.00 97.28 11 A 1 ATOM 85 C CG1 . VAL A 1 11 ? -1.547 -5.613 -4.882 1.00 94.67 11 A 1 ATOM 86 C CG2 . VAL A 1 11 ? -2.899 -4.415 -3.185 1.00 95.27 11 A 1 ATOM 87 N N . ALA A 1 12 ? 1.495 -5.523 -2.801 1.00 97.88 12 A 1 ATOM 88 C CA . ALA A 1 12 ? 2.827 -5.974 -3.199 1.00 97.78 12 A 1 ATOM 89 C C . ALA A 1 12 ? 3.277 -7.158 -2.343 1.00 97.98 12 A 1 ATOM 90 O O . ALA A 1 12 ? 3.874 -8.106 -2.852 1.00 97.45 12 A 1 ATOM 91 C CB . ALA A 1 12 ? 3.812 -4.815 -3.077 1.00 97.38 12 A 1 ATOM 92 N N . LEU A 1 13 ? 2.981 -7.116 -1.055 1.00 97.67 13 A 1 ATOM 93 C CA . LEU A 1 13 ? 3.344 -8.194 -0.139 1.00 97.36 13 A 1 ATOM 94 C C . LEU A 1 13 ? 2.495 -9.434 -0.386 1.00 97.47 13 A 1 ATOM 95 O O . LEU A 1 13 ? 2.994 -10.561 -0.301 1.00 96.24 13 A 1 ATOM 96 C CB . LEU A 1 13 ? 3.173 -7.705 1.302 1.00 96.71 13 A 1 ATOM 97 C CG . LEU A 1 13 ? 4.497 -7.315 1.955 1.00 93.79 13 A 1 ATOM 98 C CD1 . LEU A 1 13 ? 4.318 -6.125 2.874 1.00 90.13 13 A 1 ATOM 99 C CD2 . LEU A 1 13 ? 5.054 -8.497 2.736 1.00 88.47 13 A 1 ATOM 100 N N . ALA A 1 14 ? 1.245 -9.230 -0.688 1.00 97.91 14 A 1 ATOM 101 C CA . ALA A 1 14 ? 0.321 -10.333 -0.942 1.00 97.79 14 A 1 ATOM 102 C C . ALA A 1 14 ? 0.478 -10.904 -2.351 1.00 97.84 14 A 1 ATOM 103 O O . ALA A 1 14 ? 0.048 -12.026 -2.615 1.00 96.34 14 A 1 ATOM 104 C CB . ALA A 1 14 ? -1.104 -9.848 -0.720 1.00 96.83 14 A 1 ATOM 105 N N . SER A 1 15 ? 1.066 -10.142 -3.244 1.00 97.21 15 A 1 ATOM 106 C CA . SER A 1 15 ? 1.259 -10.563 -4.634 1.00 96.87 15 A 1 ATOM 107 C C . SER A 1 15 ? 2.254 -11.712 -4.735 1.00 96.02 15 A 1 ATOM 108 O O . SER A 1 15 ? 2.240 -12.467 -5.705 1.00 90.51 15 A 1 ATOM 109 C CB . SER A 1 15 ? 1.743 -9.384 -5.480 1.00 95.16 15 A 1 ATOM 110 O OG . SER A 1 15 ? 0.735 -8.946 -6.366 1.00 85.93 15 A 1 ATOM 111 N N . GLY A 1 16 ? 3.119 -11.840 -3.752 1.00 91.90 16 A 1 ATOM 112 C CA . GLY A 1 16 ? 4.117 -12.914 -3.744 1.00 86.35 16 A 1 ATOM 113 C C . GLY A 1 16 ? 3.484 -14.285 -3.715 1.00 81.11 16 A 1 ATOM 114 O O . GLY A 1 16 ? 3.762 -15.100 -4.612 1.00 75.16 16 A 1 ATOM 115 O OXT . GLY A 1 16 ? 2.721 -14.563 -2.787 1.00 80.16 16 A 1 #