# 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_spkb26656 # _entry.id spkb26656 # 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" "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" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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 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 LYS 2 1 n VAL 3 1 n VAL 4 1 n ALA 5 1 n LEU 6 1 n PHE 7 1 n LEU 8 1 n PHE 9 1 n GLY 10 1 n LEU 11 1 n ALA 12 1 n LEU 13 1 n ALA 14 1 n ALA 15 1 n ALA 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 @ 2025-07-11 18:25:39)" _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 95.14 _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 88.34 1 1 A LYS 2 2 90.49 1 2 A VAL 3 2 96.89 1 3 A VAL 4 2 97.51 1 4 A ALA 5 2 98.17 1 5 A LEU 6 2 95.57 1 6 A PHE 7 2 96.06 1 7 A LEU 8 2 96.72 1 8 A PHE 9 2 95.24 1 9 A GLY 10 2 98.08 1 10 A LEU 11 2 96.01 1 11 A ALA 12 2 98.28 1 12 A LEU 13 2 95.70 1 13 A ALA 14 2 97.85 1 14 A ALA 15 2 96.49 1 15 A ALA 16 2 89.47 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 LYS . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n GLY . 10 A 10 A 11 1 n LEU . 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 ALA . 15 A 15 A 16 1 n ALA . 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 ? 2.384 11.012 2.159 1.00 93.64 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.388 10.013 1.724 1.00 94.29 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.759 8.613 2.214 1.00 94.78 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.239 7.785 1.451 1.00 91.71 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.316 9.989 0.203 1.00 90.53 1 A 1 ATOM 6 C CG . MET A 1 1 ? 0.860 11.309 -0.374 1.00 86.17 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.712 11.213 -2.159 1.00 83.12 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.231 12.856 -2.615 1.00 72.46 1 A 1 ATOM 9 N N . LYS A 1 2 ? 1.539 8.365 3.476 1.00 95.08 2 A 1 ATOM 10 C CA . LYS A 1 2 ? 1.848 7.053 4.046 1.00 95.97 2 A 1 ATOM 11 C C . LYS A 1 2 ? 0.676 6.087 3.879 1.00 96.45 2 A 1 ATOM 12 O O . LYS A 1 2 ? 0.871 4.877 3.807 1.00 96.23 2 A 1 ATOM 13 C CB . LYS A 1 2 ? 2.212 7.208 5.518 1.00 94.95 2 A 1 ATOM 14 C CG . LYS A 1 2 ? 1.159 7.956 6.316 1.00 90.28 2 A 1 ATOM 15 C CD . LYS A 1 2 ? 1.761 8.471 7.611 1.00 86.92 2 A 1 ATOM 16 C CE . LYS A 1 2 ? 0.797 9.377 8.338 1.00 81.84 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 1.540 10.343 9.180 1.00 76.71 2 A 1 ATOM 18 N N . VAL A 1 3 ? -0.511 6.623 3.803 1.00 97.49 3 A 1 ATOM 19 C CA . VAL A 1 3 ? -1.716 5.810 3.627 1.00 97.98 3 A 1 ATOM 20 C C . VAL A 1 3 ? -1.788 5.257 2.208 1.00 98.21 3 A 1 ATOM 21 O O . VAL A 1 3 ? -2.134 4.093 1.996 1.00 97.65 3 A 1 ATOM 22 C CB . VAL A 1 3 ? -2.974 6.636 3.936 1.00 97.37 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? -4.214 5.779 3.789 1.00 95.01 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? -2.896 7.213 5.339 1.00 94.49 3 A 1 ATOM 25 N N . VAL A 1 4 ? -1.460 6.100 1.249 1.00 98.16 4 A 1 ATOM 26 C CA . VAL A 1 4 ? -1.482 5.705 -0.164 1.00 98.29 4 A 1 ATOM 27 C C . VAL A 1 4 ? -0.457 4.607 -0.420 1.00 98.37 4 A 1 ATOM 28 O O . VAL A 1 4 ? -0.725 3.640 -1.135 1.00 98.12 4 A 1 ATOM 29 C CB . VAL A 1 4 ? -1.198 6.915 -1.068 1.00 97.98 4 A 1 ATOM 30 C CG1 . VAL A 1 4 ? -1.212 6.507 -2.531 1.00 96.01 4 A 1 ATOM 31 C CG2 . VAL A 1 4 ? -2.225 8.010 -0.820 1.00 95.64 4 A 1 ATOM 32 N N . ALA A 1 5 ? 0.704 4.763 0.160 1.00 98.14 5 A 1 ATOM 33 C CA . ALA A 1 5 ? 1.776 3.783 -0.008 1.00 98.25 5 A 1 ATOM 34 C C . ALA A 1 5 ? 1.357 2.429 0.560 1.00 98.38 5 A 1 ATOM 35 O O . ALA A 1 5 ? 1.654 1.383 -0.012 1.00 98.10 5 A 1 ATOM 36 C CB . ALA A 1 5 ? 3.026 4.282 0.697 1.00 97.98 5 A 1 ATOM 37 N N . LEU A 1 6 ? 0.671 2.462 1.672 1.00 97.87 6 A 1 ATOM 38 C CA . LEU A 1 6 ? 0.193 1.245 2.322 1.00 97.93 6 A 1 ATOM 39 C C . LEU A 1 6 ? -0.856 0.555 1.459 1.00 98.20 6 A 1 ATOM 40 O O . LEU A 1 6 ? -0.942 -0.672 1.428 1.00 98.13 6 A 1 ATOM 41 C CB . LEU A 1 6 ? -0.405 1.602 3.679 1.00 97.78 6 A 1 ATOM 42 C CG . LEU A 1 6 ? -0.286 0.473 4.691 1.00 93.09 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? 1.055 0.548 5.404 1.00 90.37 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? -1.417 0.546 5.701 1.00 91.22 6 A 1 ATOM 45 N N . PHE A 1 7 ? -1.639 1.351 0.771 1.00 97.69 7 A 1 ATOM 46 C CA . PHE A 1 7 ? -2.697 0.845 -0.100 1.00 97.75 7 A 1 ATOM 47 C C . PHE A 1 7 ? -2.103 -0.019 -1.206 1.00 98.13 7 A 1 ATOM 48 O O . PHE A 1 7 ? -2.559 -1.136 -1.458 1.00 98.10 7 A 1 ATOM 49 C CB . PHE A 1 7 ? -3.448 2.023 -0.713 1.00 97.71 7 A 1 ATOM 50 C CG . PHE A 1 7 ? -4.931 1.769 -0.823 1.00 96.47 7 A 1 ATOM 51 C CD1 . PHE A 1 7 ? -5.407 0.629 -1.436 1.00 93.98 7 A 1 ATOM 52 C CD2 . PHE A 1 7 ? -5.836 2.691 -0.315 1.00 94.68 7 A 1 ATOM 53 C CE1 . PHE A 1 7 ? -6.770 0.395 -1.542 1.00 93.74 7 A 1 ATOM 54 C CE2 . PHE A 1 7 ? -7.201 2.468 -0.423 1.00 94.04 7 A 1 ATOM 55 C CZ . PHE A 1 7 ? -7.668 1.319 -1.035 1.00 94.34 7 A 1 ATOM 56 N N . LEU A 1 8 ? -1.079 0.505 -1.850 1.00 97.68 8 A 1 ATOM 57 C CA . LEU A 1 8 ? -0.428 -0.207 -2.948 1.00 97.75 8 A 1 ATOM 58 C C . LEU A 1 8 ? 0.378 -1.390 -2.431 1.00 98.00 8 A 1 ATOM 59 O O . LEU A 1 8 ? 0.356 -2.471 -3.014 1.00 98.13 8 A 1 ATOM 60 C CB . LEU A 1 8 ? 0.481 0.765 -3.698 1.00 97.72 8 A 1 ATOM 61 C CG . LEU A 1 8 ? -0.290 1.806 -4.507 1.00 95.66 8 A 1 ATOM 62 C CD1 . LEU A 1 8 ? 0.541 3.062 -4.686 1.00 94.40 8 A 1 ATOM 63 C CD2 . LEU A 1 8 ? -0.667 1.232 -5.867 1.00 94.40 8 A 1 ATOM 64 N N . PHE A 1 9 ? 1.083 -1.169 -1.344 1.00 97.68 9 A 1 ATOM 65 C CA . PHE A 1 9 ? 1.903 -2.218 -0.750 1.00 97.51 9 A 1 ATOM 66 C C . PHE A 1 9 ? 1.040 -3.377 -0.266 1.00 98.01 9 A 1 ATOM 67 O O . PHE A 1 9 ? 1.367 -4.539 -0.490 1.00 97.82 9 A 1 ATOM 68 C CB . PHE A 1 9 ? 2.697 -1.635 0.414 1.00 97.05 9 A 1 ATOM 69 C CG . PHE A 1 9 ? 3.840 -2.522 0.823 1.00 95.15 9 A 1 ATOM 70 C CD1 . PHE A 1 9 ? 4.980 -2.613 0.034 1.00 93.50 9 A 1 ATOM 71 C CD2 . PHE A 1 9 ? 3.772 -3.259 1.995 1.00 93.62 9 A 1 ATOM 72 C CE1 . PHE A 1 9 ? 6.034 -3.430 0.408 1.00 92.58 9 A 1 ATOM 73 C CE2 . PHE A 1 9 ? 4.828 -4.082 2.373 1.00 92.26 9 A 1 ATOM 74 C CZ . PHE A 1 9 ? 5.959 -4.167 1.578 1.00 92.46 9 A 1 ATOM 75 N N . GLY A 1 10 ? -0.037 -3.040 0.391 1.00 97.92 10 A 1 ATOM 76 C CA . GLY A 1 10 ? -0.944 -4.064 0.899 1.00 97.96 10 A 1 ATOM 77 C C . GLY A 1 10 ? -1.561 -4.876 -0.219 1.00 98.27 10 A 1 ATOM 78 O O . GLY A 1 10 ? -1.730 -6.091 -0.100 1.00 98.17 10 A 1 ATOM 79 N N . LEU A 1 11 ? -1.892 -4.211 -1.297 1.00 98.03 11 A 1 ATOM 80 C CA . LEU A 1 11 ? -2.491 -4.866 -2.460 1.00 97.91 11 A 1 ATOM 81 C C . LEU A 1 11 ? -1.496 -5.807 -3.122 1.00 98.16 11 A 1 ATOM 82 O O . LEU A 1 11 ? -1.824 -6.948 -3.444 1.00 97.75 11 A 1 ATOM 83 C CB . LEU A 1 11 ? -2.947 -3.810 -3.465 1.00 97.45 11 A 1 ATOM 84 C CG . LEU A 1 11 ? -3.890 -4.370 -4.522 1.00 94.69 11 A 1 ATOM 85 C CD1 . LEU A 1 11 ? -5.331 -4.046 -4.174 1.00 92.19 11 A 1 ATOM 86 C CD2 . LEU A 1 11 ? -3.545 -3.811 -5.892 1.00 91.88 11 A 1 ATOM 87 N N . ALA A 1 12 ? -0.289 -5.319 -3.330 1.00 98.35 12 A 1 ATOM 88 C CA . ALA A 1 12 ? 0.756 -6.113 -3.971 1.00 98.35 12 A 1 ATOM 89 C C . ALA A 1 12 ? 1.092 -7.347 -3.143 1.00 98.50 12 A 1 ATOM 90 O O . ALA A 1 12 ? 1.335 -8.423 -3.686 1.00 98.14 12 A 1 ATOM 91 C CB . ALA A 1 12 ? 1.999 -5.254 -4.165 1.00 98.05 12 A 1 ATOM 92 N N . LEU A 1 13 ? 1.105 -7.186 -1.842 1.00 97.93 13 A 1 ATOM 93 C CA . LEU A 1 13 ? 1.414 -8.286 -0.933 1.00 97.85 13 A 1 ATOM 94 C C . LEU A 1 13 ? 0.319 -9.344 -0.971 1.00 98.10 13 A 1 ATOM 95 O O . LEU A 1 13 ? 0.598 -10.545 -0.982 1.00 97.80 13 A 1 ATOM 96 C CB . LEU A 1 13 ? 1.571 -7.740 0.483 1.00 97.40 13 A 1 ATOM 97 C CG . LEU A 1 13 ? 2.246 -8.714 1.436 1.00 93.85 13 A 1 ATOM 98 C CD1 . LEU A 1 13 ? 3.751 -8.694 1.232 1.00 91.37 13 A 1 ATOM 99 C CD2 . LEU A 1 13 ? 1.911 -8.365 2.874 1.00 91.28 13 A 1 ATOM 100 N N . ALA A 1 14 ? -0.907 -8.903 -0.983 1.00 98.15 14 A 1 ATOM 101 C CA . ALA A 1 14 ? -2.048 -9.814 -1.017 1.00 98.03 14 A 1 ATOM 102 C C . ALA A 1 14 ? -2.191 -10.471 -2.381 1.00 98.15 14 A 1 ATOM 103 O O . ALA A 1 14 ? -2.640 -11.614 -2.482 1.00 97.49 14 A 1 ATOM 104 C CB . ALA A 1 14 ? -3.318 -9.056 -0.659 1.00 97.43 14 A 1 ATOM 105 N N . ALA A 1 15 ? -1.822 -9.755 -3.424 1.00 97.33 15 A 1 ATOM 106 C CA . ALA A 1 15 ? -1.919 -10.249 -4.798 1.00 96.76 15 A 1 ATOM 107 C C . ALA A 1 15 ? -0.700 -11.074 -5.195 1.00 97.03 15 A 1 ATOM 108 O O . ALA A 1 15 ? -0.486 -11.352 -6.372 1.00 95.95 15 A 1 ATOM 109 C CB . ALA A 1 15 ? -2.088 -9.072 -5.757 1.00 95.40 15 A 1 ATOM 110 N N . ALA A 1 16 ? 0.092 -11.481 -4.222 1.00 94.72 16 A 1 ATOM 111 C CA . ALA A 1 16 ? 1.307 -12.244 -4.473 1.00 93.34 16 A 1 ATOM 112 C C . ALA A 1 16 ? 1.005 -13.520 -5.255 1.00 92.04 16 A 1 ATOM 113 O O . ALA A 1 16 ? 0.089 -14.259 -4.877 1.00 87.37 16 A 1 ATOM 114 C CB . ALA A 1 16 ? 1.991 -12.584 -3.159 1.00 88.88 16 A 1 ATOM 115 O OXT . ALA A 1 16 ? 1.708 -13.789 -6.232 1.00 80.47 16 A 1 #