# 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_spkb14611 # _entry.id spkb14611 # 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" "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" "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 GLY 3 1 n ILE 4 1 n THR 5 1 n VAL 6 1 n LEU 7 1 n ALA 8 1 n ALA 9 1 n LEU 10 1 n LEU 11 1 n ALA 12 1 n CYS 13 1 n ALA 14 1 n SER 15 1 n SER 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 @ 2025-07-08 01:04:25)" _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 95.58 _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 91.61 1 1 A LEU 2 2 93.88 1 2 A GLY 3 2 97.83 1 3 A ILE 4 2 95.98 1 4 A THR 5 2 96.54 1 5 A VAL 6 2 97.50 1 6 A LEU 7 2 95.40 1 7 A ALA 8 2 98.02 1 8 A ALA 9 2 98.11 1 9 A LEU 10 2 97.12 1 10 A LEU 11 2 96.20 1 11 A ALA 12 2 98.09 1 12 A CYS 13 2 96.55 1 13 A ALA 14 2 97.28 1 14 A SER 15 2 94.82 1 15 A SER 16 2 88.41 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 GLY . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n VAL . 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 LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n SER . 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 ? -11.409 -3.938 3.737 1.00 95.27 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.449 -4.750 4.512 1.00 96.28 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.389 -3.860 5.149 1.00 96.82 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.950 -2.881 4.549 1.00 95.76 1 A 1 ATOM 5 C CB . MET A 1 1 ? -9.792 -5.781 3.613 1.00 93.70 1 A 1 ATOM 6 C CG . MET A 1 1 ? -10.669 -7.023 3.460 1.00 89.92 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.317 -6.616 2.927 1.00 87.40 1 A 1 ATOM 8 C CE . MET A 1 1 ? -13.216 -7.969 3.666 1.00 77.74 1 A 1 ATOM 9 N N . LEU A 1 2 ? -8.987 -4.202 6.347 1.00 96.42 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -8.024 -3.410 7.107 1.00 97.18 2 A 1 ATOM 11 C C . LEU A 1 2 ? -6.594 -3.638 6.620 1.00 97.96 2 A 1 ATOM 12 O O . LEU A 1 2 ? -5.873 -2.688 6.317 1.00 97.38 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -8.136 -3.747 8.602 1.00 96.11 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -9.424 -3.274 9.285 1.00 91.58 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -9.603 -1.776 9.083 1.00 88.70 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -10.631 -4.024 8.743 1.00 85.75 2 A 1 ATOM 17 N N . GLY A 1 3 ? -6.199 -4.899 6.564 1.00 97.41 3 A 1 ATOM 18 C CA . GLY A 1 3 ? -4.843 -5.235 6.123 1.00 97.80 3 A 1 ATOM 19 C C . GLY A 1 3 ? -4.588 -4.865 4.676 1.00 98.18 3 A 1 ATOM 20 O O . GLY A 1 3 ? -3.538 -4.329 4.329 1.00 97.93 3 A 1 ATOM 21 N N . ILE A 1 4 ? -5.549 -5.125 3.830 1.00 98.05 4 A 1 ATOM 22 C CA . ILE A 1 4 ? -5.429 -4.817 2.407 1.00 98.15 4 A 1 ATOM 23 C C . ILE A 1 4 ? -5.352 -3.310 2.185 1.00 98.37 4 A 1 ATOM 24 O O . ILE A 1 4 ? -4.647 -2.832 1.294 1.00 98.02 4 A 1 ATOM 25 C CB . ILE A 1 4 ? -6.611 -5.413 1.629 1.00 97.73 4 A 1 ATOM 26 C CG1 . ILE A 1 4 ? -6.666 -6.930 1.832 1.00 94.72 4 A 1 ATOM 27 C CG2 . ILE A 1 4 ? -6.478 -5.092 0.140 1.00 94.07 4 A 1 ATOM 28 C CD1 . ILE A 1 4 ? -7.925 -7.548 1.265 1.00 88.75 4 A 1 ATOM 29 N N . THR A 1 5 ? -6.065 -2.576 2.995 1.00 98.02 5 A 1 ATOM 30 C CA . THR A 1 5 ? -6.063 -1.117 2.898 1.00 98.04 5 A 1 ATOM 31 C C . THR A 1 5 ? -4.668 -0.563 3.159 1.00 98.24 5 A 1 ATOM 32 O O . THR A 1 5 ? -4.201 0.333 2.450 1.00 97.95 5 A 1 ATOM 33 C CB . THR A 1 5 ? -7.047 -0.521 3.905 1.00 97.56 5 A 1 ATOM 34 O OG1 . THR A 1 5 ? -8.335 -1.080 3.687 1.00 93.42 5 A 1 ATOM 35 C CG2 . THR A 1 5 ? -7.139 0.985 3.745 1.00 92.53 5 A 1 ATOM 36 N N . VAL A 1 6 ? -4.005 -1.103 4.155 1.00 97.96 6 A 1 ATOM 37 C CA . VAL A 1 6 ? -2.652 -0.671 4.506 1.00 98.05 6 A 1 ATOM 38 C C . VAL A 1 6 ? -1.689 -0.982 3.366 1.00 98.27 6 A 1 ATOM 39 O O . VAL A 1 6 ? -0.858 -0.150 2.991 1.00 98.09 6 A 1 ATOM 40 C CB . VAL A 1 6 ? -2.179 -1.358 5.796 1.00 97.77 6 A 1 ATOM 41 C CG1 . VAL A 1 6 ? -0.776 -0.905 6.169 1.00 96.30 6 A 1 ATOM 42 C CG2 . VAL A 1 6 ? -3.141 -1.062 6.934 1.00 96.09 6 A 1 ATOM 43 N N . LEU A 1 7 ? -1.818 -2.167 2.819 1.00 97.74 7 A 1 ATOM 44 C CA . LEU A 1 7 ? -0.962 -2.584 1.713 1.00 97.71 7 A 1 ATOM 45 C C . LEU A 1 7 ? -1.207 -1.716 0.485 1.00 98.07 7 A 1 ATOM 46 O O . LEU A 1 7 ? -0.270 -1.328 -0.215 1.00 98.04 7 A 1 ATOM 47 C CB . LEU A 1 7 ? -1.239 -4.051 1.382 1.00 97.33 7 A 1 ATOM 48 C CG . LEU A 1 7 ? -0.378 -5.017 2.186 1.00 92.88 7 A 1 ATOM 49 C CD1 . LEU A 1 7 ? -1.048 -6.374 2.297 1.00 90.73 7 A 1 ATOM 50 C CD2 . LEU A 1 7 ? 0.984 -5.158 1.518 1.00 90.68 7 A 1 ATOM 51 N N . ALA A 1 8 ? -2.452 -1.405 0.229 1.00 97.98 8 A 1 ATOM 52 C CA . ALA A 1 8 ? -2.817 -0.565 -0.903 1.00 98.03 8 A 1 ATOM 53 C C . ALA A 1 8 ? -2.234 0.834 -0.753 1.00 98.32 8 A 1 ATOM 54 O O . ALA A 1 8 ? -1.745 1.421 -1.718 1.00 98.15 8 A 1 ATOM 55 C CB . ALA A 1 8 ? -4.333 -0.493 -1.014 1.00 97.62 8 A 1 ATOM 56 N N . ALA A 1 9 ? -2.280 1.359 0.451 1.00 98.18 9 A 1 ATOM 57 C CA . ALA A 1 9 ? -1.734 2.682 0.733 1.00 98.11 9 A 1 ATOM 58 C C . ALA A 1 9 ? -0.227 2.699 0.524 1.00 98.36 9 A 1 ATOM 59 O O . ALA A 1 9 ? 0.319 3.646 -0.044 1.00 98.07 9 A 1 ATOM 60 C CB . ALA A 1 9 ? -2.065 3.080 2.164 1.00 97.81 9 A 1 ATOM 61 N N . LEU A 1 10 ? 0.433 1.644 0.979 1.00 98.37 10 A 1 ATOM 62 C CA . LEU A 1 10 ? 1.879 1.527 0.823 1.00 98.29 10 A 1 ATOM 63 C C . LEU A 1 10 ? 2.255 1.448 -0.648 1.00 98.40 10 A 1 ATOM 64 O O . LEU A 1 10 ? 3.221 2.073 -1.089 1.00 98.13 10 A 1 ATOM 65 C CB . LEU A 1 10 ? 2.372 0.278 1.552 1.00 98.12 10 A 1 ATOM 66 C CG . LEU A 1 10 ? 2.778 0.549 2.997 1.00 96.46 10 A 1 ATOM 67 C CD1 . LEU A 1 10 ? 2.675 -0.711 3.836 1.00 94.77 10 A 1 ATOM 68 C CD2 . LEU A 1 10 ? 4.201 1.089 3.031 1.00 94.42 10 A 1 ATOM 69 N N . LEU A 1 11 ? 1.487 0.692 -1.395 1.00 98.30 11 A 1 ATOM 70 C CA . LEU A 1 11 ? 1.735 0.533 -2.824 1.00 98.06 11 A 1 ATOM 71 C C . LEU A 1 11 ? 1.543 1.851 -3.553 1.00 98.17 11 A 1 ATOM 72 O O . LEU A 1 11 ? 2.333 2.218 -4.425 1.00 97.80 11 A 1 ATOM 73 C CB . LEU A 1 11 ? 0.791 -0.529 -3.382 1.00 97.70 11 A 1 ATOM 74 C CG . LEU A 1 11 ? 1.450 -1.438 -4.408 1.00 94.85 11 A 1 ATOM 75 C CD1 . LEU A 1 11 ? 0.805 -2.812 -4.393 1.00 92.59 11 A 1 ATOM 76 C CD2 . LEU A 1 11 ? 1.371 -0.838 -5.789 1.00 92.11 11 A 1 ATOM 77 N N . ALA A 1 12 ? 0.508 2.574 -3.198 1.00 98.37 12 A 1 ATOM 78 C CA . ALA A 1 12 ? 0.232 3.871 -3.806 1.00 98.21 12 A 1 ATOM 79 C C . ALA A 1 12 ? 1.331 4.872 -3.479 1.00 98.32 12 A 1 ATOM 80 O O . ALA A 1 12 ? 1.735 5.661 -4.331 1.00 97.81 12 A 1 ATOM 81 C CB . ALA A 1 12 ? -1.111 4.386 -3.318 1.00 97.76 12 A 1 ATOM 82 N N . CYS A 1 13 ? 1.812 4.834 -2.253 1.00 98.13 13 A 1 ATOM 83 C CA . CYS A 1 13 ? 2.875 5.737 -1.815 1.00 98.02 13 A 1 ATOM 84 C C . CYS A 1 13 ? 4.195 5.404 -2.501 1.00 98.06 13 A 1 ATOM 85 O O . CYS A 1 13 ? 4.920 6.292 -2.948 1.00 97.05 13 A 1 ATOM 86 C CB . CYS A 1 13 ? 3.035 5.643 -0.297 1.00 97.11 13 A 1 ATOM 87 S SG . CYS A 1 13 ? 3.927 7.049 0.368 1.00 90.90 13 A 1 ATOM 88 N N . ALA A 1 14 ? 4.495 4.120 -2.577 1.00 97.72 14 A 1 ATOM 89 C CA . ALA A 1 14 ? 5.730 3.661 -3.215 1.00 97.54 14 A 1 ATOM 90 C C . ALA A 1 14 ? 5.685 3.855 -4.724 1.00 97.74 14 A 1 ATOM 91 O O . ALA A 1 14 ? 6.720 4.015 -5.370 1.00 96.82 14 A 1 ATOM 92 C CB . ALA A 1 14 ? 5.968 2.193 -2.885 1.00 96.57 14 A 1 ATOM 93 N N . SER A 1 15 ? 4.502 3.847 -5.279 1.00 97.44 15 A 1 ATOM 94 C CA . SER A 1 15 ? 4.307 4.015 -6.715 1.00 96.99 15 A 1 ATOM 95 C C . SER A 1 15 ? 4.233 5.488 -7.104 1.00 96.62 15 A 1 ATOM 96 O O . SER A 1 15 ? 3.698 5.840 -8.155 1.00 94.16 15 A 1 ATOM 97 C CB . SER A 1 15 ? 3.033 3.305 -7.160 1.00 95.52 15 A 1 ATOM 98 O OG . SER A 1 15 ? 3.037 3.106 -8.552 1.00 88.17 15 A 1 ATOM 99 N N . SER A 1 16 ? 4.783 6.332 -6.269 1.00 95.07 16 A 1 ATOM 100 C CA . SER A 1 16 ? 4.761 7.771 -6.511 1.00 93.49 16 A 1 ATOM 101 C C . SER A 1 16 ? 6.028 8.215 -7.239 1.00 91.34 16 A 1 ATOM 102 O O . SER A 1 16 ? 5.939 9.092 -8.112 1.00 84.55 16 A 1 ATOM 103 C CB . SER A 1 16 ? 4.613 8.527 -5.196 1.00 89.64 16 A 1 ATOM 104 O OG . SER A 1 16 ? 4.479 9.904 -5.454 1.00 82.47 16 A 1 ATOM 105 O OXT . SER A 1 16 ? 7.102 7.700 -6.925 1.00 82.28 16 A 1 #