# 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_spkb07274 # _entry.id spkb07274 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[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 GLN 2 1 n THR 3 1 n SER 4 1 n ALA 5 1 n LEU 6 1 n LEU 7 1 n LEU 8 1 n ALA 9 1 n ALA 10 1 n GLN 11 1 n ALA 12 1 n LEU 13 1 n VAL 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 21:03:10)" _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 94.94 _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 87.86 1 1 A GLN 2 2 86.51 1 2 A THR 3 2 91.98 1 3 A SER 4 2 95.62 1 4 A ALA 5 2 97.61 1 5 A LEU 6 2 96.45 1 6 A LEU 7 2 97.06 1 7 A LEU 8 2 96.65 1 8 A ALA 9 2 97.95 1 9 A ALA 10 2 98.11 1 10 A GLN 11 2 95.18 1 11 A ALA 12 2 98.40 1 12 A LEU 13 2 96.74 1 13 A VAL 14 2 97.60 1 14 A ALA 15 2 98.01 1 15 A SER 16 2 95.76 1 16 A ALA 17 2 93.15 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 GLN . 2 A 2 A 3 1 n THR . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n GLN . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n VAL . 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 ? 3.701 1.566 14.392 1.00 93.05 1 A 1 ATOM 2 C CA . MET A 1 1 ? 2.405 1.780 13.726 1.00 92.94 1 A 1 ATOM 3 C C . MET A 1 1 ? 2.629 2.161 12.266 1.00 93.46 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.993 3.293 11.969 1.00 91.87 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.636 2.893 14.436 1.00 89.99 1 A 1 ATOM 6 C CG . MET A 1 1 ? 1.285 2.528 15.865 1.00 86.44 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.742 3.970 16.798 1.00 83.46 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.461 3.226 18.393 1.00 71.70 1 A 1 ATOM 9 N N . GLN A 1 2 ? 2.426 1.206 11.375 1.00 90.62 2 A 1 ATOM 10 C CA . GLN A 1 2 ? 2.607 1.445 9.949 1.00 92.83 2 A 1 ATOM 11 C C . GLN A 1 2 ? 1.384 0.980 9.164 1.00 94.05 2 A 1 ATOM 12 O O . GLN A 1 2 ? 1.501 0.441 8.066 1.00 91.69 2 A 1 ATOM 13 C CB . GLN A 1 2 ? 3.871 0.735 9.465 1.00 90.37 2 A 1 ATOM 14 C CG . GLN A 1 2 ? 5.138 1.459 9.879 1.00 84.57 2 A 1 ATOM 15 C CD . GLN A 1 2 ? 6.380 0.818 9.293 1.00 82.92 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? 6.307 -0.011 8.387 1.00 76.06 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? 7.543 1.185 9.788 1.00 75.46 2 A 1 ATOM 18 N N . THR A 1 3 ? 0.212 1.191 9.730 1.00 92.64 3 A 1 ATOM 19 C CA . THR A 1 3 ? -1.041 0.808 9.080 1.00 94.16 3 A 1 ATOM 20 C C . THR A 1 3 ? -1.237 1.595 7.788 1.00 95.13 3 A 1 ATOM 21 O O . THR A 1 3 ? -1.830 1.096 6.830 1.00 93.62 3 A 1 ATOM 22 C CB . THR A 1 3 ? -2.230 1.039 10.019 1.00 92.33 3 A 1 ATOM 23 O OG1 . THR A 1 3 ? -1.897 0.607 11.336 1.00 88.63 3 A 1 ATOM 24 C CG2 . THR A 1 3 ? -3.452 0.271 9.543 1.00 87.38 3 A 1 ATOM 25 N N . SER A 1 4 ? -0.715 2.807 7.759 1.00 96.37 4 A 1 ATOM 26 C CA . SER A 1 4 ? -0.800 3.653 6.574 1.00 97.07 4 A 1 ATOM 27 C C . SER A 1 4 ? -0.037 3.035 5.409 1.00 97.70 4 A 1 ATOM 28 O O . SER A 1 4 ? -0.413 3.197 4.250 1.00 96.97 4 A 1 ATOM 29 C CB . SER A 1 4 ? -0.251 5.042 6.882 1.00 95.68 4 A 1 ATOM 30 O OG . SER A 1 4 ? -1.117 5.737 7.755 1.00 89.94 4 A 1 ATOM 31 N N . ALA A 1 5 ? 1.038 2.317 5.726 1.00 97.11 5 A 1 ATOM 32 C CA . ALA A 1 5 ? 1.845 1.654 4.707 1.00 97.70 5 A 1 ATOM 33 C C . ALA A 1 5 ? 1.037 0.563 4.009 1.00 98.20 5 A 1 ATOM 34 O O . ALA A 1 5 ? 1.170 0.361 2.800 1.00 97.87 5 A 1 ATOM 35 C CB . ALA A 1 5 ? 3.098 1.066 5.346 1.00 97.15 5 A 1 ATOM 36 N N . LEU A 1 6 ? 0.194 -0.129 4.778 1.00 97.77 6 A 1 ATOM 37 C CA . LEU A 1 6 ? -0.657 -1.179 4.230 1.00 97.95 6 A 1 ATOM 38 C C . LEU A 1 6 ? -1.698 -0.581 3.291 1.00 98.23 6 A 1 ATOM 39 O O . LEU A 1 6 ? -1.994 -1.149 2.239 1.00 98.08 6 A 1 ATOM 40 C CB . LEU A 1 6 ? -1.337 -1.948 5.368 1.00 97.67 6 A 1 ATOM 41 C CG . LEU A 1 6 ? -0.450 -3.000 6.024 1.00 95.39 6 A 1 ATOM 42 C CD1 . LEU A 1 6 ? -0.989 -3.379 7.395 1.00 93.57 6 A 1 ATOM 43 C CD2 . LEU A 1 6 ? -0.361 -4.241 5.139 1.00 92.96 6 A 1 ATOM 44 N N . LEU A 1 7 ? -2.223 0.564 3.676 1.00 98.09 7 A 1 ATOM 45 C CA . LEU A 1 7 ? -3.210 1.261 2.855 1.00 98.13 7 A 1 ATOM 46 C C . LEU A 1 7 ? -2.583 1.714 1.541 1.00 98.31 7 A 1 ATOM 47 O O . LEU A 1 7 ? -3.204 1.622 0.479 1.00 98.28 7 A 1 ATOM 48 C CB . LEU A 1 7 ? -3.765 2.459 3.628 1.00 98.03 7 A 1 ATOM 49 C CG . LEU A 1 7 ? -4.869 2.091 4.621 1.00 96.09 7 A 1 ATOM 50 C CD1 . LEU A 1 7 ? -4.965 3.128 5.729 1.00 94.80 7 A 1 ATOM 51 C CD2 . LEU A 1 7 ? -6.206 1.976 3.901 1.00 94.71 7 A 1 ATOM 52 N N . LEU A 1 8 ? -1.356 2.186 1.626 1.00 98.11 8 A 1 ATOM 53 C CA . LEU A 1 8 ? -0.625 2.634 0.448 1.00 98.10 8 A 1 ATOM 54 C C . LEU A 1 8 ? -0.356 1.461 -0.488 1.00 98.33 8 A 1 ATOM 55 O O . LEU A 1 8 ? -0.504 1.576 -1.705 1.00 98.28 8 A 1 ATOM 56 C CB . LEU A 1 8 ? 0.692 3.288 0.869 1.00 97.91 8 A 1 ATOM 57 C CG . LEU A 1 8 ? 1.173 4.359 -0.109 1.00 94.32 8 A 1 ATOM 58 C CD1 . LEU A 1 8 ? 0.518 5.701 0.201 1.00 93.95 8 A 1 ATOM 59 C CD2 . LEU A 1 8 ? 2.684 4.491 -0.057 1.00 94.19 8 A 1 ATOM 60 N N . ALA A 1 9 ? 0.034 0.334 0.098 1.00 97.92 9 A 1 ATOM 61 C CA . ALA A 1 9 ? 0.314 -0.871 -0.674 1.00 97.94 9 A 1 ATOM 62 C C . ALA A 1 9 ? -0.949 -1.373 -1.371 1.00 98.27 9 A 1 ATOM 63 O O . ALA A 1 9 ? -0.894 -1.839 -2.511 1.00 98.04 9 A 1 ATOM 64 C CB . ALA A 1 9 ? 0.881 -1.948 0.244 1.00 97.58 9 A 1 ATOM 65 N N . ALA A 1 10 ? -2.074 -1.260 -0.687 1.00 98.17 10 A 1 ATOM 66 C CA . ALA A 1 10 ? -3.355 -1.684 -1.240 1.00 98.15 10 A 1 ATOM 67 C C . ALA A 1 10 ? -3.717 -0.850 -2.466 1.00 98.39 10 A 1 ATOM 68 O O . ALA A 1 10 ? -4.243 -1.374 -3.449 1.00 98.06 10 A 1 ATOM 69 C CB . ALA A 1 10 ? -4.438 -1.561 -0.173 1.00 97.80 10 A 1 ATOM 70 N N . GLN A 1 11 ? -3.414 0.431 -2.413 1.00 98.12 11 A 1 ATOM 71 C CA . GLN A 1 11 ? -3.689 1.335 -3.528 1.00 98.04 11 A 1 ATOM 72 C C . GLN A 1 11 ? -2.884 0.931 -4.753 1.00 98.34 11 A 1 ATOM 73 O O . GLN A 1 11 ? -3.400 0.938 -5.875 1.00 97.91 11 A 1 ATOM 74 C CB . GLN A 1 11 ? -3.357 2.772 -3.131 1.00 97.35 11 A 1 ATOM 75 C CG . GLN A 1 11 ? -4.434 3.391 -2.260 1.00 95.45 11 A 1 ATOM 76 C CD . GLN A 1 11 ? -4.061 4.782 -1.792 1.00 93.66 11 A 1 ATOM 77 O OE1 . GLN A 1 11 ? -3.219 4.956 -0.922 1.00 89.32 11 A 1 ATOM 78 N NE2 . GLN A 1 11 ? -4.665 5.800 -2.376 1.00 88.45 11 A 1 ATOM 79 N N . ALA A 1 12 ? -1.624 0.573 -4.522 1.00 98.47 12 A 1 ATOM 80 C CA . ALA A 1 12 ? -0.751 0.146 -5.611 1.00 98.49 12 A 1 ATOM 81 C C . ALA A 1 12 ? -1.249 -1.159 -6.226 1.00 98.61 12 A 1 ATOM 82 O O . ALA A 1 12 ? -1.190 -1.340 -7.446 1.00 98.20 12 A 1 ATOM 83 C CB . ALA A 1 12 ? 0.675 -0.016 -5.093 1.00 98.25 12 A 1 ATOM 84 N N . LEU A 1 13 ? -1.741 -2.053 -5.383 1.00 98.37 13 A 1 ATOM 85 C CA . LEU A 1 13 ? -2.262 -3.337 -5.838 1.00 98.34 13 A 1 ATOM 86 C C . LEU A 1 13 ? -3.519 -3.151 -6.681 1.00 98.47 13 A 1 ATOM 87 O O . LEU A 1 13 ? -3.657 -3.747 -7.750 1.00 98.06 13 A 1 ATOM 88 C CB . LEU A 1 13 ? -2.562 -4.230 -4.631 1.00 97.98 13 A 1 ATOM 89 C CG . LEU A 1 13 ? -2.686 -5.707 -4.980 1.00 95.48 13 A 1 ATOM 90 C CD1 . LEU A 1 13 ? -1.327 -6.391 -4.899 1.00 93.80 13 A 1 ATOM 91 C CD2 . LEU A 1 13 ? -3.672 -6.397 -4.057 1.00 93.39 13 A 1 ATOM 92 N N . VAL A 1 14 ? -4.425 -2.327 -6.194 1.00 98.54 14 A 1 ATOM 93 C CA . VAL A 1 14 ? -5.677 -2.050 -6.900 1.00 98.40 14 A 1 ATOM 94 C C . VAL A 1 14 ? -5.404 -1.352 -8.228 1.00 98.43 14 A 1 ATOM 95 O O . VAL A 1 14 ? -6.065 -1.624 -9.234 1.00 97.88 14 A 1 ATOM 96 C CB . VAL A 1 14 ? -6.617 -1.204 -6.024 1.00 97.77 14 A 1 ATOM 97 C CG1 . VAL A 1 14 ? -7.859 -0.785 -6.798 1.00 95.88 14 A 1 ATOM 98 C CG2 . VAL A 1 14 ? -7.027 -1.978 -4.780 1.00 96.32 14 A 1 ATOM 99 N N . ALA A 1 15 ? -4.430 -0.459 -8.225 1.00 98.34 15 A 1 ATOM 100 C CA . ALA A 1 15 ? -4.060 0.274 -9.434 1.00 98.19 15 A 1 ATOM 101 C C . ALA A 1 15 ? -3.471 -0.662 -10.487 1.00 98.30 15 A 1 ATOM 102 O O . ALA A 1 15 ? -3.594 -0.408 -11.686 1.00 97.61 15 A 1 ATOM 103 C CB . ALA A 1 15 ? -3.059 1.373 -9.090 1.00 97.62 15 A 1 ATOM 104 N N . SER A 1 16 ? -2.835 -1.735 -10.030 1.00 97.83 16 A 1 ATOM 105 C CA . SER A 1 16 ? -2.224 -2.718 -10.925 1.00 97.66 16 A 1 ATOM 106 C C . SER A 1 16 ? -3.229 -3.766 -11.400 1.00 97.69 16 A 1 ATOM 107 O O . SER A 1 16 ? -2.904 -4.610 -12.237 1.00 96.11 16 A 1 ATOM 108 C CB . SER A 1 16 ? -1.048 -3.401 -10.227 1.00 96.44 16 A 1 ATOM 109 O OG . SER A 1 16 ? -0.241 -4.089 -11.154 1.00 88.82 16 A 1 ATOM 110 N N . ALA A 1 17 ? -4.435 -3.713 -10.871 1.00 96.97 17 A 1 ATOM 111 C CA . ALA A 1 17 ? -5.478 -4.667 -11.216 1.00 95.51 17 A 1 ATOM 112 C C . ALA A 1 17 ? -6.397 -4.112 -12.307 1.00 94.31 17 A 1 ATOM 113 O O . ALA A 1 17 ? -6.261 -2.938 -12.686 1.00 91.76 17 A 1 ATOM 114 C CB . ALA A 1 17 ? -6.266 -5.035 -9.961 1.00 93.24 17 A 1 ATOM 115 O OXT . ALA A 1 17 ? -7.265 -4.855 -12.785 1.00 87.09 17 A 1 #