# 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_spkb33871 # _entry.id spkb33871 # 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" "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 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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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 LEU 2 1 n PHE 3 1 n ASN 4 1 n THR 5 1 n PHE 6 1 n VAL 7 1 n VAL 8 1 n THR 9 1 n ALA 10 1 n LEU 11 1 n ALA 12 1 n SER 13 1 n LEU 14 1 n ALA 15 1 n ALA 16 1 n ALA 17 # _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 @ 2025-07-11 22:33:40)" _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 96.00 _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 90.97 1 1 A LEU 2 2 94.54 1 2 A PHE 3 2 94.29 1 3 A ASN 4 2 96.22 1 4 A THR 5 2 97.01 1 5 A PHE 6 2 95.54 1 6 A VAL 7 2 97.78 1 7 A VAL 8 2 97.63 1 8 A THR 9 2 97.37 1 9 A ALA 10 2 98.10 1 10 A LEU 11 2 96.86 1 11 A ALA 12 2 98.31 1 12 A SER 13 2 97.47 1 13 A LEU 14 2 96.43 1 14 A ALA 15 2 97.56 1 15 A ALA 16 2 97.23 1 16 A ALA 17 2 92.46 1 17 # _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 PHE . 3 A 3 A 4 1 n ASN . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n ALA . 17 A 17 # _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 ? -12.693 -0.575 2.061 1.00 93.54 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.575 -1.541 2.037 1.00 94.97 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.306 -0.900 2.600 1.00 95.95 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.548 -0.261 1.873 1.00 95.08 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.328 -2.014 0.612 1.00 91.99 1 A 1 ATOM 6 C CG . MET A 1 1 ? -12.529 -2.778 0.083 1.00 89.23 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.196 -3.622 -1.460 1.00 87.38 1 A 1 ATOM 8 C CE . MET A 1 1 ? -13.714 -4.546 -1.629 1.00 79.62 1 A 1 ATOM 9 N N . LEU A 1 2 ? -10.111 -1.080 3.892 1.00 94.40 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -8.967 -0.488 4.583 1.00 96.56 2 A 1 ATOM 11 C C . LEU A 1 2 ? -7.648 -1.078 4.093 1.00 97.57 2 A 1 ATOM 12 O O . LEU A 1 2 ? -6.690 -0.352 3.830 1.00 97.24 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -9.108 -0.716 6.092 1.00 95.66 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -10.161 0.160 6.760 1.00 93.36 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -10.557 -0.428 8.105 1.00 91.55 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -9.635 1.578 6.942 1.00 90.01 2 A 1 ATOM 17 N N . PHE A 1 3 ? -7.611 -2.406 3.964 1.00 96.63 3 A 1 ATOM 18 C CA . PHE A 1 3 ? -6.393 -3.086 3.531 1.00 97.01 3 A 1 ATOM 19 C C . PHE A 1 3 ? -6.049 -2.739 2.088 1.00 97.87 3 A 1 ATOM 20 O O . PHE A 1 3 ? -4.880 -2.587 1.734 1.00 97.82 3 A 1 ATOM 21 C CB . PHE A 1 3 ? -6.563 -4.600 3.687 1.00 96.37 3 A 1 ATOM 22 C CG . PHE A 1 3 ? -5.427 -5.228 4.450 1.00 94.06 3 A 1 ATOM 23 C CD1 . PHE A 1 3 ? -4.175 -5.333 3.874 1.00 92.31 3 A 1 ATOM 24 C CD2 . PHE A 1 3 ? -5.621 -5.703 5.737 1.00 92.19 3 A 1 ATOM 25 C CE1 . PHE A 1 3 ? -3.118 -5.900 4.568 1.00 91.52 3 A 1 ATOM 26 C CE2 . PHE A 1 3 ? -4.569 -6.275 6.438 1.00 90.55 3 A 1 ATOM 27 C CZ . PHE A 1 3 ? -3.316 -6.377 5.852 1.00 90.88 3 A 1 ATOM 28 N N . ASN A 1 4 ? -7.077 -2.592 1.264 1.00 97.48 4 A 1 ATOM 29 C CA . ASN A 1 4 ? -6.882 -2.271 -0.150 1.00 97.90 4 A 1 ATOM 30 C C . ASN A 1 4 ? -6.192 -0.920 -0.307 1.00 98.25 4 A 1 ATOM 31 O O . ASN A 1 4 ? -5.208 -0.792 -1.035 1.00 98.17 4 A 1 ATOM 32 C CB . ASN A 1 4 ? -8.222 -2.265 -0.884 1.00 97.43 4 A 1 ATOM 33 C CG . ASN A 1 4 ? -8.029 -2.394 -2.380 1.00 95.71 4 A 1 ATOM 34 O OD1 . ASN A 1 4 ? -7.271 -1.656 -2.989 1.00 93.13 4 A 1 ATOM 35 N ND2 . ASN A 1 4 ? -8.722 -3.335 -2.999 1.00 91.68 4 A 1 ATOM 36 N N . THR A 1 5 ? -6.697 0.080 0.382 1.00 97.81 5 A 1 ATOM 37 C CA . THR A 1 5 ? -6.119 1.418 0.307 1.00 97.92 5 A 1 ATOM 38 C C . THR A 1 5 ? -4.718 1.435 0.914 1.00 98.16 5 A 1 ATOM 39 O O . THR A 1 5 ? -3.841 2.164 0.457 1.00 97.83 5 A 1 ATOM 40 C CB . THR A 1 5 ? -7.017 2.449 1.014 1.00 97.61 5 A 1 ATOM 41 O OG1 . THR A 1 5 ? -6.509 3.758 0.757 1.00 95.42 5 A 1 ATOM 42 C CG2 . THR A 1 5 ? -7.069 2.224 2.507 1.00 94.33 5 A 1 ATOM 43 N N . PHE A 1 6 ? -4.515 0.618 1.930 1.00 97.69 6 A 1 ATOM 44 C CA . PHE A 1 6 ? -3.218 0.521 2.587 1.00 97.67 6 A 1 ATOM 45 C C . PHE A 1 6 ? -2.180 -0.067 1.641 1.00 98.07 6 A 1 ATOM 46 O O . PHE A 1 6 ? -1.044 0.408 1.568 1.00 97.96 6 A 1 ATOM 47 C CB . PHE A 1 6 ? -3.343 -0.345 3.844 1.00 97.35 6 A 1 ATOM 48 C CG . PHE A 1 6 ? -2.479 0.143 4.979 1.00 95.95 6 A 1 ATOM 49 C CD1 . PHE A 1 6 ? -2.860 1.245 5.726 1.00 93.64 6 A 1 ATOM 50 C CD2 . PHE A 1 6 ? -1.297 -0.508 5.289 1.00 94.05 6 A 1 ATOM 51 C CE1 . PHE A 1 6 ? -2.071 1.700 6.769 1.00 92.92 6 A 1 ATOM 52 C CE2 . PHE A 1 6 ? -0.499 -0.053 6.331 1.00 92.92 6 A 1 ATOM 53 C CZ . PHE A 1 6 ? -0.887 1.050 7.074 1.00 92.69 6 A 1 ATOM 54 N N . VAL A 1 7 ? -2.581 -1.094 0.907 1.00 98.07 7 A 1 ATOM 55 C CA . VAL A 1 7 ? -1.689 -1.745 -0.055 1.00 98.21 7 A 1 ATOM 56 C C . VAL A 1 7 ? -1.322 -0.785 -1.181 1.00 98.41 7 A 1 ATOM 57 O O . VAL A 1 7 ? -0.171 -0.734 -1.618 1.00 98.37 7 A 1 ATOM 58 C CB . VAL A 1 7 ? -2.336 -3.016 -0.634 1.00 97.90 7 A 1 ATOM 59 C CG1 . VAL A 1 7 ? -1.460 -3.618 -1.728 1.00 96.88 7 A 1 ATOM 60 C CG2 . VAL A 1 7 ? -2.568 -4.043 0.464 1.00 96.61 7 A 1 ATOM 61 N N . VAL A 1 8 ? -2.296 -0.034 -1.640 1.00 97.96 8 A 1 ATOM 62 C CA . VAL A 1 8 ? -2.077 0.932 -2.717 1.00 98.04 8 A 1 ATOM 63 C C . VAL A 1 8 ? -1.070 1.992 -2.287 1.00 98.23 8 A 1 ATOM 64 O O . VAL A 1 8 ? -0.179 2.368 -3.052 1.00 98.21 8 A 1 ATOM 65 C CB . VAL A 1 8 ? -3.398 1.600 -3.134 1.00 97.78 8 A 1 ATOM 66 C CG1 . VAL A 1 8 ? -3.144 2.689 -4.176 1.00 96.57 8 A 1 ATOM 67 C CG2 . VAL A 1 8 ? -4.361 0.562 -3.696 1.00 96.65 8 A 1 ATOM 68 N N . THR A 1 9 ? -1.223 2.467 -1.067 1.00 98.30 9 A 1 ATOM 69 C CA . THR A 1 9 ? -0.324 3.487 -0.532 1.00 98.12 9 A 1 ATOM 70 C C . THR A 1 9 ? 1.096 2.944 -0.403 1.00 98.35 9 A 1 ATOM 71 O O . THR A 1 9 ? 2.065 3.630 -0.735 1.00 98.27 9 A 1 ATOM 72 C CB . THR A 1 9 ? -0.804 3.968 0.842 1.00 97.75 9 A 1 ATOM 73 O OG1 . THR A 1 9 ? -2.152 4.423 0.746 1.00 95.72 9 A 1 ATOM 74 C CG2 . THR A 1 9 ? 0.063 5.110 1.351 1.00 95.11 9 A 1 ATOM 75 N N . ALA A 1 10 ? 1.198 1.719 0.077 1.00 98.17 10 A 1 ATOM 76 C CA . ALA A 1 10 ? 2.501 1.084 0.249 1.00 98.09 10 A 1 ATOM 77 C C . ALA A 1 10 ? 3.181 0.858 -1.098 1.00 98.32 10 A 1 ATOM 78 O O . ALA A 1 10 ? 4.384 1.090 -1.244 1.00 98.09 10 A 1 ATOM 79 C CB . ALA A 1 10 ? 2.333 -0.241 0.985 1.00 97.84 10 A 1 ATOM 80 N N . LEU A 1 11 ? 2.407 0.425 -2.076 1.00 98.33 11 A 1 ATOM 81 C CA . LEU A 1 11 ? 2.933 0.173 -3.415 1.00 98.30 11 A 1 ATOM 82 C C . LEU A 1 11 ? 3.386 1.468 -4.069 1.00 98.46 11 A 1 ATOM 83 O O . LEU A 1 11 ? 4.415 1.508 -4.748 1.00 98.34 11 A 1 ATOM 84 C CB . LEU A 1 11 ? 1.864 -0.498 -4.278 1.00 97.95 11 A 1 ATOM 85 C CG . LEU A 1 11 ? 2.418 -1.149 -5.542 1.00 94.96 11 A 1 ATOM 86 C CD1 . LEU A 1 11 ? 3.166 -2.430 -5.207 1.00 94.30 11 A 1 ATOM 87 C CD2 . LEU A 1 11 ? 1.301 -1.435 -6.532 1.00 94.21 11 A 1 ATOM 88 N N . ALA A 1 12 ? 2.614 2.519 -3.860 1.00 98.48 12 A 1 ATOM 89 C CA . ALA A 1 12 ? 2.942 3.828 -4.421 1.00 98.40 12 A 1 ATOM 90 C C . ALA A 1 12 ? 4.255 4.349 -3.852 1.00 98.53 12 A 1 ATOM 91 O O . ALA A 1 12 ? 5.062 4.943 -4.570 1.00 98.18 12 A 1 ATOM 92 C CB . ALA A 1 12 ? 1.813 4.808 -4.130 1.00 97.98 12 A 1 ATOM 93 N N . SER A 1 13 ? 4.460 4.121 -2.564 1.00 98.48 13 A 1 ATOM 94 C CA . SER A 1 13 ? 5.679 4.554 -1.893 1.00 98.40 13 A 1 ATOM 95 C C . SER A 1 13 ? 6.894 3.813 -2.438 1.00 98.50 13 A 1 ATOM 96 O O . SER A 1 13 ? 7.954 4.402 -2.650 1.00 98.03 13 A 1 ATOM 97 C CB . SER A 1 13 ? 5.567 4.334 -0.385 1.00 97.86 13 A 1 ATOM 98 O OG . SER A 1 13 ? 6.675 4.905 0.273 1.00 93.54 13 A 1 ATOM 99 N N . LEU A 1 14 ? 6.727 2.527 -2.671 1.00 98.36 14 A 1 ATOM 100 C CA . LEU A 1 14 ? 7.807 1.700 -3.206 1.00 98.22 14 A 1 ATOM 101 C C . LEU A 1 14 ? 8.100 2.057 -4.656 1.00 98.37 14 A 1 ATOM 102 O O . LEU A 1 14 ? 9.257 2.070 -5.086 1.00 97.98 14 A 1 ATOM 103 C CB . LEU A 1 14 ? 7.432 0.221 -3.102 1.00 97.72 14 A 1 ATOM 104 C CG . LEU A 1 14 ? 8.586 -0.733 -3.395 1.00 94.21 14 A 1 ATOM 105 C CD1 . LEU A 1 14 ? 9.603 -0.713 -2.266 1.00 93.25 14 A 1 ATOM 106 C CD2 . LEU A 1 14 ? 8.073 -2.146 -3.618 1.00 93.36 14 A 1 ATOM 107 N N . ALA A 1 15 ? 7.050 2.340 -5.404 1.00 98.02 15 A 1 ATOM 108 C CA . ALA A 1 15 ? 7.183 2.703 -6.810 1.00 97.71 15 A 1 ATOM 109 C C . ALA A 1 15 ? 7.850 4.062 -6.971 1.00 97.95 15 A 1 ATOM 110 O O . ALA A 1 15 ? 8.455 4.345 -8.010 1.00 97.42 15 A 1 ATOM 111 C CB . ALA A 1 15 ? 5.808 2.714 -7.476 1.00 96.69 15 A 1 ATOM 112 N N . ALA A 1 16 ? 7.723 4.902 -5.950 1.00 97.74 16 A 1 ATOM 113 C CA . ALA A 1 16 ? 8.316 6.238 -5.976 1.00 97.49 16 A 1 ATOM 114 C C . ALA A 1 16 ? 9.837 6.172 -5.956 1.00 97.78 16 A 1 ATOM 115 O O . ALA A 1 16 ? 10.512 7.102 -6.398 1.00 96.81 16 A 1 ATOM 116 C CB . ALA A 1 16 ? 7.806 7.061 -4.794 1.00 96.34 16 A 1 ATOM 117 N N . ALA A 1 17 ? 10.365 5.065 -5.428 1.00 96.43 17 A 1 ATOM 118 C CA . ALA A 1 17 ? 11.807 4.883 -5.347 1.00 95.07 17 A 1 ATOM 119 C C . ALA A 1 17 ? 12.411 4.557 -6.713 1.00 94.14 17 A 1 ATOM 120 O O . ALA A 1 17 ? 11.685 4.117 -7.611 1.00 91.47 17 A 1 ATOM 121 C CB . ALA A 1 17 ? 12.136 3.788 -4.338 1.00 92.37 17 A 1 ATOM 122 O OXT . ALA A 1 17 ? 13.618 4.727 -6.892 1.00 85.28 17 A 1 #