# 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_spkb14938 # _entry.id spkb14938 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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 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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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" # _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 PRO 3 1 n THR 4 1 n PHE 5 1 n ILE 6 1 n LEU 7 1 n ALA 8 1 n ALA 9 1 n LEU 10 1 n CYS 11 1 n LEU 12 1 n GLY 13 1 n ILE 14 1 n ALA 15 1 n SER 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 @ 2025-07-07 12:57:43)" _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 95.88 _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 88.46 1 1 A ASN 2 2 92.55 1 2 A PRO 3 2 97.26 1 3 A THR 4 2 96.69 1 4 A PHE 5 2 95.84 1 5 A ILE 6 2 97.30 1 6 A LEU 7 2 96.50 1 7 A ALA 8 2 98.16 1 8 A ALA 9 2 98.04 1 9 A LEU 10 2 96.93 1 10 A CYS 11 2 97.48 1 11 A LEU 12 2 96.84 1 12 A GLY 13 2 98.17 1 13 A ILE 14 2 96.81 1 14 A ALA 15 2 98.18 1 15 A SER 16 2 95.70 1 16 A ALA 17 2 92.58 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 ASN . 2 A 2 A 3 1 n PRO . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n CYS . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n ILE . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n SER . 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 ? -7.623 8.875 -5.839 1.00 92.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.833 8.554 -7.036 1.00 93.27 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.553 7.825 -6.631 1.00 93.95 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.022 8.065 -5.551 1.00 92.68 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.470 9.830 -7.781 1.00 90.17 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.712 10.630 -8.150 1.00 87.21 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.305 12.072 -9.141 1.00 83.46 1 A 1 ATOM 8 C CE . MET A 1 1 ? -8.878 12.913 -9.120 1.00 74.27 1 A 1 ATOM 9 N N . ASN A 1 2 ? -5.064 6.953 -7.508 1.00 92.94 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -3.858 6.163 -7.250 1.00 95.78 2 A 1 ATOM 11 C C . ASN A 1 2 ? -3.758 5.730 -5.787 1.00 97.07 2 A 1 ATOM 12 O O . ASN A 1 2 ? -2.832 6.124 -5.077 1.00 97.08 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -2.608 6.945 -7.662 1.00 93.81 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -2.651 8.401 -7.256 1.00 90.78 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -3.010 8.730 -6.154 1.00 87.90 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -2.264 9.271 -8.176 1.00 85.03 2 A 1 ATOM 17 N N . PRO A 1 3 ? -4.717 4.909 -5.328 1.00 97.55 3 A 1 ATOM 18 C CA . PRO A 1 3 ? -4.701 4.426 -3.940 1.00 97.90 3 A 1 ATOM 19 C C . PRO A 1 3 ? -3.519 3.503 -3.674 1.00 98.34 3 A 1 ATOM 20 O O . PRO A 1 3 ? -3.214 3.192 -2.524 1.00 98.01 3 A 1 ATOM 21 C CB . PRO A 1 3 ? -6.031 3.676 -3.802 1.00 96.98 3 A 1 ATOM 22 C CG . PRO A 1 3 ? -6.368 3.248 -5.193 1.00 95.39 3 A 1 ATOM 23 C CD . PRO A 1 3 ? -5.818 4.334 -6.096 1.00 96.68 3 A 1 ATOM 24 N N . THR A 1 4 ? -2.873 3.073 -4.727 1.00 97.79 4 A 1 ATOM 25 C CA . THR A 1 4 ? -1.715 2.186 -4.606 1.00 98.04 4 A 1 ATOM 26 C C . THR A 1 4 ? -0.605 2.838 -3.788 1.00 98.28 4 A 1 ATOM 27 O O . THR A 1 4 ? 0.079 2.172 -3.014 1.00 98.02 4 A 1 ATOM 28 C CB . THR A 1 4 ? -1.173 1.830 -5.989 1.00 97.47 4 A 1 ATOM 29 O OG1 . THR A 1 4 ? -2.252 1.416 -6.820 1.00 94.16 4 A 1 ATOM 30 C CG2 . THR A 1 4 ? -0.155 0.714 -5.896 1.00 93.08 4 A 1 ATOM 31 N N . PHE A 1 5 ? -0.444 4.143 -3.956 1.00 97.70 5 A 1 ATOM 32 C CA . PHE A 1 5 ? 0.586 4.872 -3.216 1.00 97.79 5 A 1 ATOM 33 C C . PHE A 1 5 ? 0.284 4.864 -1.724 1.00 98.16 5 A 1 ATOM 34 O O . PHE A 1 5 ? 1.168 4.645 -0.897 1.00 98.06 5 A 1 ATOM 35 C CB . PHE A 1 5 ? 0.655 6.311 -3.714 1.00 97.34 5 A 1 ATOM 36 C CG . PHE A 1 5 ? 1.451 6.435 -4.987 1.00 96.10 5 A 1 ATOM 37 C CD1 . PHE A 1 5 ? 2.838 6.359 -4.946 1.00 94.07 5 A 1 ATOM 38 C CD2 . PHE A 1 5 ? 0.818 6.632 -6.204 1.00 94.21 5 A 1 ATOM 39 C CE1 . PHE A 1 5 ? 3.586 6.473 -6.112 1.00 93.79 5 A 1 ATOM 40 C CE2 . PHE A 1 5 ? 1.561 6.745 -7.375 1.00 93.46 5 A 1 ATOM 41 C CZ . PHE A 1 5 ? 2.946 6.664 -7.329 1.00 93.58 5 A 1 ATOM 42 N N . ILE A 1 6 ? -0.981 5.094 -1.381 1.00 98.14 6 A 1 ATOM 43 C CA . ILE A 1 6 ? -1.400 5.106 0.019 1.00 98.15 6 A 1 ATOM 44 C C . ILE A 1 6 ? -1.253 3.712 0.619 1.00 98.28 6 A 1 ATOM 45 O O . ILE A 1 6 ? -0.778 3.556 1.745 1.00 98.30 6 A 1 ATOM 46 C CB . ILE A 1 6 ? -2.853 5.586 0.141 1.00 98.06 6 A 1 ATOM 47 C CG1 . ILE A 1 6 ? -2.983 7.011 -0.406 1.00 97.12 6 A 1 ATOM 48 C CG2 . ILE A 1 6 ? -3.297 5.546 1.606 1.00 96.65 6 A 1 ATOM 49 C CD1 . ILE A 1 6 ? -4.425 7.447 -0.571 1.00 93.67 6 A 1 ATOM 50 N N . LEU A 1 7 ? -1.670 2.716 -0.134 1.00 98.16 7 A 1 ATOM 51 C CA . LEU A 1 7 ? -1.578 1.335 0.327 1.00 98.09 7 A 1 ATOM 52 C C . LEU A 1 7 ? -0.119 0.929 0.511 1.00 98.30 7 A 1 ATOM 53 O O . LEU A 1 7 ? 0.228 0.236 1.463 1.00 98.35 7 A 1 ATOM 54 C CB . LEU A 1 7 ? -2.257 0.407 -0.683 1.00 97.82 7 A 1 ATOM 55 C CG . LEU A 1 7 ? -3.124 -0.662 -0.021 1.00 94.12 7 A 1 ATOM 56 C CD1 . LEU A 1 7 ? -4.392 -0.039 0.537 1.00 93.52 7 A 1 ATOM 57 C CD2 . LEU A 1 7 ? -3.458 -1.756 -1.020 1.00 93.62 7 A 1 ATOM 58 N N . ALA A 1 8 ? 0.720 1.360 -0.398 1.00 98.19 8 A 1 ATOM 59 C CA . ALA A 1 8 ? 2.150 1.050 -0.325 1.00 98.21 8 A 1 ATOM 60 C C . ALA A 1 8 ? 2.754 1.649 0.942 1.00 98.38 8 A 1 ATOM 61 O O . ALA A 1 8 ? 3.549 1.007 1.629 1.00 98.16 8 A 1 ATOM 62 C CB . ALA A 1 8 ? 2.857 1.596 -1.557 1.00 97.87 8 A 1 ATOM 63 N N . ALA A 1 9 ? 2.357 2.871 1.253 1.00 98.06 9 A 1 ATOM 64 C CA . ALA A 1 9 ? 2.853 3.545 2.451 1.00 98.11 9 A 1 ATOM 65 C C . ALA A 1 9 ? 2.361 2.825 3.702 1.00 98.28 9 A 1 ATOM 66 O O . ALA A 1 9 ? 3.092 2.689 4.682 1.00 97.96 9 A 1 ATOM 67 C CB . ALA A 1 9 ? 2.377 4.992 2.456 1.00 97.77 9 A 1 ATOM 68 N N . LEU A 1 10 ? 1.114 2.362 3.658 1.00 98.19 10 A 1 ATOM 69 C CA . LEU A 1 10 ? 0.529 1.637 4.783 1.00 98.03 10 A 1 ATOM 70 C C . LEU A 1 10 ? 1.279 0.330 5.012 1.00 98.21 10 A 1 ATOM 71 O O . LEU A 1 10 ? 1.534 -0.062 6.148 1.00 98.04 10 A 1 ATOM 72 C CB . LEU A 1 10 ? -0.948 1.350 4.509 1.00 97.82 10 A 1 ATOM 73 C CG . LEU A 1 10 ? -1.824 1.524 5.748 1.00 95.94 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? -2.406 2.929 5.787 1.00 94.58 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? -2.940 0.491 5.760 1.00 94.66 10 A 1 ATOM 76 N N . CYS A 1 11 ? 1.623 -0.329 3.928 1.00 98.16 11 A 1 ATOM 77 C CA . CYS A 1 11 ? 2.359 -1.594 4.003 1.00 98.13 11 A 1 ATOM 78 C C . CYS A 1 11 ? 3.682 -1.392 4.737 1.00 98.21 11 A 1 ATOM 79 O O . CYS A 1 11 ? 4.080 -2.213 5.563 1.00 97.50 11 A 1 ATOM 80 C CB . CYS A 1 11 ? 2.609 -2.124 2.588 1.00 97.49 11 A 1 ATOM 81 S SG . CYS A 1 11 ? 3.426 -3.725 2.621 1.00 95.37 11 A 1 ATOM 82 N N . LEU A 1 12 ? 4.343 -0.305 4.437 1.00 98.13 12 A 1 ATOM 83 C CA . LEU A 1 12 ? 5.618 0.006 5.080 1.00 98.03 12 A 1 ATOM 84 C C . LEU A 1 12 ? 5.405 0.328 6.557 1.00 98.21 12 A 1 ATOM 85 O O . LEU A 1 12 ? 6.206 -0.054 7.409 1.00 97.86 12 A 1 ATOM 86 C CB . LEU A 1 12 ? 6.287 1.185 4.372 1.00 97.63 12 A 1 ATOM 87 C CG . LEU A 1 12 ? 7.797 1.008 4.226 1.00 96.02 12 A 1 ATOM 88 C CD1 . LEU A 1 12 ? 8.116 0.271 2.930 1.00 94.54 12 A 1 ATOM 89 C CD2 . LEU A 1 12 ? 8.496 2.359 4.244 1.00 94.34 12 A 1 ATOM 90 N N . GLY A 1 13 ? 4.312 1.028 6.843 1.00 98.13 13 A 1 ATOM 91 C CA . GLY A 1 13 ? 3.991 1.383 8.222 1.00 98.11 13 A 1 ATOM 92 C C . GLY A 1 13 ? 3.713 0.157 9.070 1.00 98.36 13 A 1 ATOM 93 O O . GLY A 1 13 ? 4.172 0.055 10.205 1.00 98.09 13 A 1 ATOM 94 N N . ILE A 1 14 ? 2.964 -0.782 8.514 1.00 98.17 14 A 1 ATOM 95 C CA . ILE A 1 14 ? 2.636 -2.021 9.226 1.00 98.04 14 A 1 ATOM 96 C C . ILE A 1 14 ? 3.903 -2.829 9.495 1.00 98.21 14 A 1 ATOM 97 O O . ILE A 1 14 ? 4.073 -3.397 10.574 1.00 97.89 14 A 1 ATOM 98 C CB . ILE A 1 14 ? 1.635 -2.857 8.410 1.00 97.59 14 A 1 ATOM 99 C CG1 . ILE A 1 14 ? 0.295 -2.119 8.318 1.00 95.89 14 A 1 ATOM 100 C CG2 . ILE A 1 14 ? 1.427 -4.224 9.069 1.00 95.62 14 A 1 ATOM 101 C CD1 . ILE A 1 14 ? -0.616 -2.699 7.251 1.00 93.07 14 A 1 ATOM 102 N N . ALA A 1 15 ? 4.775 -2.883 8.518 1.00 98.41 15 A 1 ATOM 103 C CA . ALA A 1 15 ? 6.035 -3.614 8.668 1.00 98.32 15 A 1 ATOM 104 C C . ALA A 1 15 ? 6.909 -2.963 9.737 1.00 98.39 15 A 1 ATOM 105 O O . ALA A 1 15 ? 7.748 -3.621 10.349 1.00 97.90 15 A 1 ATOM 106 C CB . ALA A 1 15 ? 6.767 -3.644 7.331 1.00 97.90 15 A 1 ATOM 107 N N . SER A 1 16 ? 6.705 -1.678 9.952 1.00 97.74 16 A 1 ATOM 108 C CA . SER A 1 16 ? 7.465 -0.930 10.961 1.00 97.54 16 A 1 ATOM 109 C C . SER A 1 16 ? 6.914 -1.158 12.368 1.00 97.60 16 A 1 ATOM 110 O O . SER A 1 16 ? 7.516 -0.737 13.357 1.00 96.18 16 A 1 ATOM 111 C CB . SER A 1 16 ? 7.431 0.560 10.635 1.00 96.24 16 A 1 ATOM 112 O OG . SER A 1 16 ? 8.120 1.298 11.611 1.00 88.92 16 A 1 ATOM 113 N N . ALA A 1 17 ? 5.765 -1.825 12.464 1.00 96.47 17 A 1 ATOM 114 C CA . ALA A 1 17 ? 5.131 -2.074 13.754 1.00 95.40 17 A 1 ATOM 115 C C . ALA A 1 17 ? 5.673 -3.346 14.401 1.00 94.58 17 A 1 ATOM 116 O O . ALA A 1 17 ? 6.273 -4.174 13.697 1.00 90.92 17 A 1 ATOM 117 C CB . ALA A 1 17 ? 3.615 -2.153 13.580 1.00 92.87 17 A 1 ATOM 118 O OXT . ALA A 1 17 ? 5.493 -3.510 15.611 1.00 85.21 17 A 1 #