# 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_spkb43681 # _entry.id spkb43681 # 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" "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 ALA 2 1 n CYS 3 1 n VAL 4 1 n LEU 5 1 n ALA 6 1 n CYS 7 1 n VAL 8 1 n ALA 9 1 n VAL 10 1 n LEU 11 1 n ILE 12 1 n GLY 13 1 n ALA 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 @ 2025-07-02 23:53:39)" _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 95.95 _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 89.33 1 1 A ALA 2 2 96.88 1 2 A CYS 3 2 96.70 1 3 A VAL 4 2 97.59 1 4 A LEU 5 2 96.85 1 5 A ALA 6 2 98.04 1 6 A CYS 7 2 97.11 1 7 A VAL 8 2 97.57 1 8 A ALA 9 2 97.64 1 9 A VAL 10 2 97.71 1 10 A LEU 11 2 96.76 1 11 A ILE 12 2 96.11 1 12 A GLY 13 2 97.84 1 13 A ALA 14 2 97.36 1 14 A ALA 15 2 97.05 1 15 A SER 16 2 93.72 1 16 A ALA 17 2 89.52 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 ALA . 2 A 2 A 3 1 n CYS . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n CYS . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n ALA . 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 ? 6.315 5.044 13.755 1.00 94.07 1 A 1 ATOM 2 C CA . MET A 1 1 ? 6.049 4.247 12.548 1.00 94.49 1 A 1 ATOM 3 C C . MET A 1 1 ? 5.135 5.006 11.591 1.00 95.15 1 A 1 ATOM 4 O O . MET A 1 1 ? 4.141 4.474 11.100 1.00 93.74 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.389 2.924 12.926 1.00 91.70 1 A 1 ATOM 6 C CG . MET A 1 1 ? 6.259 2.075 13.830 1.00 86.99 1 A 1 ATOM 7 S SD . MET A 1 1 ? 5.425 0.561 14.338 1.00 84.16 1 A 1 ATOM 8 C CE . MET A 1 1 ? 6.706 -0.163 15.358 1.00 74.34 1 A 1 ATOM 9 N N . ALA A 1 2 ? 5.480 6.259 11.350 1.00 96.43 2 A 1 ATOM 10 C CA . ALA A 1 2 ? 4.677 7.103 10.466 1.00 97.11 2 A 1 ATOM 11 C C . ALA A 1 2 ? 4.947 6.792 8.999 1.00 97.84 2 A 1 ATOM 12 O O . ALA A 1 2 ? 4.033 6.776 8.176 1.00 97.13 2 A 1 ATOM 13 C CB . ALA A 1 2 ? 4.968 8.568 10.759 1.00 95.91 2 A 1 ATOM 14 N N . CYS A 1 3 ? 6.215 6.536 8.673 1.00 97.11 3 A 1 ATOM 15 C CA . CYS A 1 3 ? 6.602 6.230 7.295 1.00 97.59 3 A 1 ATOM 16 C C . CYS A 1 3 ? 5.969 4.923 6.831 1.00 98.03 3 A 1 ATOM 17 O O . CYS A 1 3 ? 5.604 4.770 5.668 1.00 97.37 3 A 1 ATOM 18 C CB . CYS A 1 3 ? 8.124 6.138 7.174 1.00 96.47 3 A 1 ATOM 19 S SG . CYS A 1 3 ? 8.667 5.933 5.465 1.00 93.63 3 A 1 ATOM 20 N N . VAL A 1 4 ? 5.832 3.976 7.761 1.00 97.88 4 A 1 ATOM 21 C CA . VAL A 1 4 ? 5.233 2.677 7.450 1.00 98.19 4 A 1 ATOM 22 C C . VAL A 1 4 ? 3.792 2.848 6.994 1.00 98.37 4 A 1 ATOM 23 O O . VAL A 1 4 ? 3.381 2.295 5.973 1.00 98.08 4 A 1 ATOM 24 C CB . VAL A 1 4 ? 5.277 1.747 8.668 1.00 97.89 4 A 1 ATOM 25 C CG1 . VAL A 1 4 ? 4.624 0.410 8.335 1.00 96.42 4 A 1 ATOM 26 C CG2 . VAL A 1 4 ? 6.717 1.539 9.117 1.00 96.33 4 A 1 ATOM 27 N N . LEU A 1 5 ? 3.029 3.613 7.754 1.00 98.03 5 A 1 ATOM 28 C CA . LEU A 1 5 ? 1.626 3.845 7.425 1.00 98.06 5 A 1 ATOM 29 C C . LEU A 1 5 ? 1.497 4.574 6.094 1.00 98.21 5 A 1 ATOM 30 O O . LEU A 1 5 ? 0.624 4.267 5.282 1.00 98.07 5 A 1 ATOM 31 C CB . LEU A 1 5 ? 0.960 4.661 8.533 1.00 97.85 5 A 1 ATOM 32 C CG . LEU A 1 5 ? -0.533 4.890 8.321 1.00 95.54 5 A 1 ATOM 33 C CD1 . LEU A 1 5 ? -1.275 3.566 8.286 1.00 94.67 5 A 1 ATOM 34 C CD2 . LEU A 1 5 ? -1.087 5.777 9.424 1.00 94.40 5 A 1 ATOM 35 N N . ALA A 1 6 ? 2.372 5.544 5.872 1.00 98.24 6 A 1 ATOM 36 C CA . ALA A 1 6 ? 2.362 6.317 4.635 1.00 98.14 6 A 1 ATOM 37 C C . ALA A 1 6 ? 2.715 5.437 3.439 1.00 98.25 6 A 1 ATOM 38 O O . ALA A 1 6 ? 2.067 5.497 2.394 1.00 97.76 6 A 1 ATOM 39 C CB . ALA A 1 6 ? 3.342 7.477 4.746 1.00 97.81 6 A 1 ATOM 40 N N . CYS A 1 7 ? 3.747 4.611 3.596 1.00 97.70 7 A 1 ATOM 41 C CA . CYS A 1 7 ? 4.182 3.724 2.525 1.00 97.78 7 A 1 ATOM 42 C C . CYS A 1 7 ? 3.113 2.682 2.214 1.00 97.88 7 A 1 ATOM 43 O O . CYS A 1 7 ? 2.850 2.370 1.054 1.00 97.10 7 A 1 ATOM 44 C CB . CYS A 1 7 ? 5.488 3.030 2.922 1.00 97.31 7 A 1 ATOM 45 S SG . CYS A 1 7 ? 6.901 4.160 2.957 1.00 94.90 7 A 1 ATOM 46 N N . VAL A 1 8 ? 2.499 2.145 3.263 1.00 98.07 8 A 1 ATOM 47 C CA . VAL A 1 8 ? 1.447 1.144 3.096 1.00 98.04 8 A 1 ATOM 48 C C . VAL A 1 8 ? 0.271 1.736 2.332 1.00 98.12 8 A 1 ATOM 49 O O . VAL A 1 8 ? -0.318 1.084 1.466 1.00 97.81 8 A 1 ATOM 50 C CB . VAL A 1 8 ? 0.969 0.621 4.459 1.00 97.77 8 A 1 ATOM 51 C CG1 . VAL A 1 8 ? -0.268 -0.256 4.300 1.00 96.60 8 A 1 ATOM 52 C CG2 . VAL A 1 8 ? 2.084 -0.169 5.130 1.00 96.59 8 A 1 ATOM 53 N N . ALA A 1 9 ? -0.067 2.975 2.649 1.00 97.84 9 A 1 ATOM 54 C CA . ALA A 1 9 ? -1.175 3.651 1.978 1.00 97.74 9 A 1 ATOM 55 C C . ALA A 1 9 ? -0.920 3.744 0.478 1.00 97.90 9 A 1 ATOM 56 O O . ALA A 1 9 ? -1.827 3.553 -0.333 1.00 97.38 9 A 1 ATOM 57 C CB . ALA A 1 9 ? -1.364 5.046 2.566 1.00 97.35 9 A 1 ATOM 58 N N . VAL A 1 10 ? 0.320 4.026 0.104 1.00 98.29 10 A 1 ATOM 59 C CA . VAL A 1 10 ? 0.694 4.121 -1.305 1.00 98.19 10 A 1 ATOM 60 C C . VAL A 1 10 ? 0.576 2.761 -1.979 1.00 98.38 10 A 1 ATOM 61 O O . VAL A 1 10 ? 0.096 2.652 -3.110 1.00 98.04 10 A 1 ATOM 62 C CB . VAL A 1 10 ? 2.127 4.646 -1.456 1.00 97.78 10 A 1 ATOM 63 C CG1 . VAL A 1 10 ? 2.536 4.676 -2.923 1.00 96.76 10 A 1 ATOM 64 C CG2 . VAL A 1 10 ? 2.240 6.035 -0.847 1.00 96.51 10 A 1 ATOM 65 N N . LEU A 1 11 ? 1.016 1.720 -1.275 1.00 97.94 11 A 1 ATOM 66 C CA . LEU A 1 11 ? 0.964 0.363 -1.808 1.00 97.92 11 A 1 ATOM 67 C C . LEU A 1 11 ? -0.478 -0.063 -2.041 1.00 98.14 11 A 1 ATOM 68 O O . LEU A 1 11 ? -0.787 -0.730 -3.028 1.00 97.87 11 A 1 ATOM 69 C CB . LEU A 1 11 ? 1.637 -0.608 -0.835 1.00 97.60 11 A 1 ATOM 70 C CG . LEU A 1 11 ? 3.147 -0.408 -0.709 1.00 95.64 11 A 1 ATOM 71 C CD1 . LEU A 1 11 ? 3.714 -1.312 0.373 1.00 94.67 11 A 1 ATOM 72 C CD2 . LEU A 1 11 ? 3.833 -0.680 -2.041 1.00 94.29 11 A 1 ATOM 73 N N . ILE A 1 12 ? -1.356 0.330 -1.138 1.00 97.89 12 A 1 ATOM 74 C CA . ILE A 1 12 ? -2.770 0.003 -1.260 1.00 97.63 12 A 1 ATOM 75 C C . ILE A 1 12 ? -3.342 0.628 -2.523 1.00 97.77 12 A 1 ATOM 76 O O . ILE A 1 12 ? -4.128 0.009 -3.247 1.00 97.49 12 A 1 ATOM 77 C CB . ILE A 1 12 ? -3.549 0.498 -0.036 1.00 97.11 12 A 1 ATOM 78 C CG1 . ILE A 1 12 ? -3.103 -0.259 1.218 1.00 95.54 12 A 1 ATOM 79 C CG2 . ILE A 1 12 ? -5.049 0.304 -0.253 1.00 95.01 12 A 1 ATOM 80 C CD1 . ILE A 1 12 ? -3.640 0.344 2.501 1.00 90.42 12 A 1 ATOM 81 N N . GLY A 1 13 ? -2.938 1.853 -2.797 1.00 97.77 13 A 1 ATOM 82 C CA . GLY A 1 13 ? -3.403 2.540 -3.993 1.00 97.65 13 A 1 ATOM 83 C C . GLY A 1 13 ? -2.941 1.835 -5.251 1.00 98.09 13 A 1 ATOM 84 O O . GLY A 1 13 ? -3.680 1.731 -6.232 1.00 97.87 13 A 1 ATOM 85 N N . ALA A 1 14 ? -1.710 1.327 -5.229 1.00 97.64 14 A 1 ATOM 86 C CA . ALA A 1 14 ? -1.154 0.608 -6.370 1.00 97.59 14 A 1 ATOM 87 C C . ALA A 1 14 ? -1.872 -0.719 -6.572 1.00 97.86 14 A 1 ATOM 88 O O . ALA A 1 14 ? -2.108 -1.141 -7.705 1.00 96.94 14 A 1 ATOM 89 C CB . ALA A 1 14 ? 0.335 0.367 -6.158 1.00 96.79 14 A 1 ATOM 90 N N . ALA A 1 15 ? -2.210 -1.388 -5.473 1.00 97.45 15 A 1 ATOM 91 C CA . ALA A 1 15 ? -2.915 -2.665 -5.536 1.00 97.26 15 A 1 ATOM 92 C C . ALA A 1 15 ? -4.348 -2.474 -6.012 1.00 97.47 15 A 1 ATOM 93 O O . ALA A 1 15 ? -4.947 -3.382 -6.589 1.00 96.57 15 A 1 ATOM 94 C CB . ALA A 1 15 ? -2.909 -3.333 -4.166 1.00 96.52 15 A 1 ATOM 95 N N . SER A 1 16 ? -4.894 -1.298 -5.762 1.00 96.39 16 A 1 ATOM 96 C CA . SER A 1 16 ? -6.263 -0.984 -6.171 1.00 96.06 16 A 1 ATOM 97 C C . SER A 1 16 ? -6.368 -0.838 -7.684 1.00 95.83 16 A 1 ATOM 98 O O . SER A 1 16 ? -7.459 -0.914 -8.255 1.00 93.48 16 A 1 ATOM 99 C CB . SER A 1 16 ? -6.737 0.304 -5.508 1.00 94.16 16 A 1 ATOM 100 O OG . SER A 1 16 ? -8.068 0.592 -5.874 1.00 86.43 16 A 1 ATOM 101 N N . ALA A 1 17 ? -5.230 -0.640 -8.338 1.00 94.75 17 A 1 ATOM 102 C CA . ALA A 1 17 ? -5.202 -0.463 -9.783 1.00 92.98 17 A 1 ATOM 103 C C . ALA A 1 17 ? -4.927 -1.787 -10.492 1.00 92.12 17 A 1 ATOM 104 O O . ALA A 1 17 ? -4.124 -2.578 -9.985 1.00 86.71 17 A 1 ATOM 105 C CB . ALA A 1 17 ? -4.154 0.572 -10.169 1.00 88.84 17 A 1 ATOM 106 O OXT . ALA A 1 17 ? -5.504 -2.033 -11.554 1.00 81.74 17 A 1 #