# 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_spkb26600 # _entry.id spkb26600 # 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" "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" "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 PHE 4 1 n ILE 5 1 n LEU 6 1 n ALA 7 1 n CYS 8 1 n LEU 9 1 n VAL 10 1 n ALA 11 1 n LEU 12 1 n ALA 13 1 n LEU 14 1 n ALA 15 # _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 @ 2025-07-13 14:21:57)" _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 95.93 _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 90.74 1 1 A LYS 2 2 93.19 1 2 A VAL 3 2 97.21 1 3 A PHE 4 2 95.85 1 4 A ILE 5 2 97.38 1 5 A LEU 6 2 96.52 1 6 A ALA 7 2 98.22 1 7 A CYS 8 2 97.58 1 8 A LEU 9 2 97.06 1 9 A VAL 10 2 97.75 1 10 A ALA 11 2 98.22 1 11 A LEU 12 2 95.85 1 12 A ALA 13 2 97.76 1 13 A LEU 14 2 94.95 1 14 A ALA 15 2 93.60 1 15 # _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 PHE . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n CYS . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 # _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 ? -2.094 10.176 0.820 1.00 95.01 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.073 9.301 1.496 1.00 95.63 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.381 8.085 2.115 1.00 96.19 1 A 1 ATOM 4 O O . MET A 1 1 ? -1.388 7.604 1.591 1.00 94.45 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.124 8.831 0.494 1.00 93.33 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.229 9.853 0.304 1.00 89.25 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.855 9.827 -1.379 1.00 85.60 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.541 11.470 -1.496 1.00 76.44 1 A 1 ATOM 9 N N . LYS A 1 2 ? -2.900 7.612 3.216 1.00 97.20 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -2.310 6.476 3.927 1.00 97.53 2 A 1 ATOM 11 C C . LYS A 1 2 ? -2.850 5.144 3.400 1.00 97.85 2 A 1 ATOM 12 O O . LYS A 1 2 ? -2.112 4.170 3.267 1.00 97.55 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -2.609 6.615 5.415 1.00 96.96 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -1.575 5.937 6.270 1.00 93.90 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -1.206 6.811 7.467 1.00 90.51 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -2.303 6.786 8.519 1.00 86.27 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -2.030 7.793 9.559 1.00 80.94 2 A 1 ATOM 18 N N . VAL A 1 3 ? -4.130 5.112 3.122 1.00 97.86 3 A 1 ATOM 19 C CA . VAL A 1 3 ? -4.769 3.893 2.622 1.00 98.14 3 A 1 ATOM 20 C C . VAL A 1 3 ? -4.185 3.457 1.282 1.00 98.38 3 A 1 ATOM 21 O O . VAL A 1 3 ? -4.066 2.267 0.998 1.00 98.09 3 A 1 ATOM 22 C CB . VAL A 1 3 ? -6.291 4.103 2.480 1.00 97.69 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? -6.963 4.066 3.835 1.00 95.44 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? -6.589 5.420 1.781 1.00 94.89 3 A 1 ATOM 25 N N . PHE A 1 4 ? -3.832 4.434 0.467 1.00 97.84 4 A 1 ATOM 26 C CA . PHE A 1 4 ? -3.280 4.145 -0.856 1.00 97.92 4 A 1 ATOM 27 C C . PHE A 1 4 ? -1.929 3.458 -0.746 1.00 98.10 4 A 1 ATOM 28 O O . PHE A 1 4 ? -1.662 2.475 -1.433 1.00 97.75 4 A 1 ATOM 29 C CB . PHE A 1 4 ? -3.139 5.445 -1.645 1.00 97.80 4 A 1 ATOM 30 C CG . PHE A 1 4 ? -4.272 5.657 -2.612 1.00 96.08 4 A 1 ATOM 31 C CD1 . PHE A 1 4 ? -5.537 5.984 -2.159 1.00 93.72 4 A 1 ATOM 32 C CD2 . PHE A 1 4 ? -4.057 5.516 -3.978 1.00 93.91 4 A 1 ATOM 33 C CE1 . PHE A 1 4 ? -6.581 6.173 -3.051 1.00 93.46 4 A 1 ATOM 34 C CE2 . PHE A 1 4 ? -5.096 5.709 -4.877 1.00 93.82 4 A 1 ATOM 35 C CZ . PHE A 1 4 ? -6.362 6.039 -4.415 1.00 93.97 4 A 1 ATOM 36 N N . ILE A 1 5 ? -1.105 3.958 0.115 1.00 98.05 5 A 1 ATOM 37 C CA . ILE A 1 5 ? 0.222 3.393 0.323 1.00 98.09 5 A 1 ATOM 38 C C . ILE A 1 5 ? 0.113 1.979 0.879 1.00 98.16 5 A 1 ATOM 39 O O . ILE A 1 5 ? 0.900 1.096 0.539 1.00 98.10 5 A 1 ATOM 40 C CB . ILE A 1 5 ? 1.035 4.258 1.299 1.00 98.16 5 A 1 ATOM 41 C CG1 . ILE A 1 5 ? 0.709 5.741 1.123 1.00 97.23 5 A 1 ATOM 42 C CG2 . ILE A 1 5 ? 2.521 4.015 1.080 1.00 96.98 5 A 1 ATOM 43 C CD1 . ILE A 1 5 ? 1.197 6.572 2.288 1.00 94.26 5 A 1 ATOM 44 N N . LEU A 1 6 ? -0.848 1.789 1.726 1.00 98.38 6 A 1 ATOM 45 C CA . LEU A 1 6 ? -1.062 0.484 2.343 1.00 98.33 6 A 1 ATOM 46 C C . LEU A 1 6 ? -1.450 -0.549 1.294 1.00 98.39 6 A 1 ATOM 47 O O . LEU A 1 6 ? -0.973 -1.684 1.313 1.00 98.34 6 A 1 ATOM 48 C CB . LEU A 1 6 ? -2.167 0.593 3.392 1.00 98.17 6 A 1 ATOM 49 C CG . LEU A 1 6 ? -1.945 -0.325 4.584 1.00 94.27 6 A 1 ATOM 50 C CD1 . LEU A 1 6 ? -0.990 0.327 5.575 1.00 92.79 6 A 1 ATOM 51 C CD2 . LEU A 1 6 ? -3.265 -0.645 5.266 1.00 93.48 6 A 1 ATOM 52 N N . ALA A 1 7 ? -2.321 -0.151 0.392 1.00 98.26 7 A 1 ATOM 53 C CA . ALA A 1 7 ? -2.778 -1.038 -0.676 1.00 98.25 7 A 1 ATOM 54 C C . ALA A 1 7 ? -1.612 -1.453 -1.564 1.00 98.40 7 A 1 ATOM 55 O O . ALA A 1 7 ? -1.520 -2.604 -1.991 1.00 98.17 7 A 1 ATOM 56 C CB . ALA A 1 7 ? -3.847 -0.335 -1.501 1.00 98.02 7 A 1 ATOM 57 N N . CYS A 1 8 ? -0.736 -0.525 -1.821 1.00 98.02 8 A 1 ATOM 58 C CA . CYS A 1 8 ? 0.432 -0.785 -2.657 1.00 98.09 8 A 1 ATOM 59 C C . CYS A 1 8 ? 1.389 -1.740 -1.954 1.00 98.23 8 A 1 ATOM 60 O O . CYS A 1 8 ? 1.994 -2.605 -2.581 1.00 97.90 8 A 1 ATOM 61 C CB . CYS A 1 8 ? 1.133 0.531 -2.968 1.00 97.89 8 A 1 ATOM 62 S SG . CYS A 1 8 ? 2.342 0.358 -4.286 1.00 95.37 8 A 1 ATOM 63 N N . LEU A 1 9 ? 1.506 -1.569 -0.668 1.00 98.14 9 A 1 ATOM 64 C CA . LEU A 1 9 ? 2.383 -2.414 0.136 1.00 98.18 9 A 1 ATOM 65 C C . LEU A 1 9 ? 1.901 -3.858 0.128 1.00 98.39 9 A 1 ATOM 66 O O . LEU A 1 9 ? 2.695 -4.788 -0.009 1.00 98.28 9 A 1 ATOM 67 C CB . LEU A 1 9 ? 2.416 -1.887 1.569 1.00 98.07 9 A 1 ATOM 68 C CG . LEU A 1 9 ? 3.632 -2.357 2.349 1.00 96.34 9 A 1 ATOM 69 C CD1 . LEU A 1 9 ? 4.798 -1.409 2.123 1.00 94.52 9 A 1 ATOM 70 C CD2 . LEU A 1 9 ? 3.315 -2.451 3.829 1.00 94.53 9 A 1 ATOM 71 N N . VAL A 1 10 ? 0.620 -4.033 0.279 1.00 98.35 10 A 1 ATOM 72 C CA . VAL A 1 10 ? 0.024 -5.367 0.291 1.00 98.28 10 A 1 ATOM 73 C C . VAL A 1 10 ? 0.240 -6.061 -1.042 1.00 98.42 10 A 1 ATOM 74 O O . VAL A 1 10 ? 0.571 -7.246 -1.094 1.00 98.24 10 A 1 ATOM 75 C CB . VAL A 1 10 ? -1.477 -5.286 0.590 1.00 97.98 10 A 1 ATOM 76 C CG1 . VAL A 1 10 ? -2.099 -6.669 0.560 1.00 96.46 10 A 1 ATOM 77 C CG2 . VAL A 1 10 ? -1.710 -4.639 1.944 1.00 96.55 10 A 1 ATOM 78 N N . ALA A 1 11 ? 0.036 -5.327 -2.109 1.00 98.30 11 A 1 ATOM 79 C CA . ALA A 1 11 ? 0.207 -5.873 -3.452 1.00 98.30 11 A 1 ATOM 80 C C . ALA A 1 11 ? 1.664 -6.245 -3.703 1.00 98.47 11 A 1 ATOM 81 O O . ALA A 1 11 ? 1.952 -7.250 -4.349 1.00 98.08 11 A 1 ATOM 82 C CB . ALA A 1 11 ? -0.261 -4.855 -4.478 1.00 97.95 11 A 1 ATOM 83 N N . LEU A 1 12 ? 2.557 -5.445 -3.192 1.00 98.18 12 A 1 ATOM 84 C CA . LEU A 1 12 ? 3.989 -5.686 -3.354 1.00 98.05 12 A 1 ATOM 85 C C . LEU A 1 12 ? 4.411 -6.947 -2.622 1.00 98.26 12 A 1 ATOM 86 O O . LEU A 1 12 ? 5.145 -7.774 -3.162 1.00 97.87 12 A 1 ATOM 87 C CB . LEU A 1 12 ? 4.774 -4.493 -2.815 1.00 97.59 12 A 1 ATOM 88 C CG . LEU A 1 12 ? 6.223 -4.472 -3.271 1.00 94.15 12 A 1 ATOM 89 C CD1 . LEU A 1 12 ? 6.338 -3.754 -4.605 1.00 91.23 12 A 1 ATOM 90 C CD2 . LEU A 1 12 ? 7.096 -3.796 -2.235 1.00 91.50 12 A 1 ATOM 91 N N . ALA A 1 13 ? 3.951 -7.091 -1.410 1.00 97.84 13 A 1 ATOM 92 C CA . ALA A 1 13 ? 4.282 -8.255 -0.594 1.00 97.89 13 A 1 ATOM 93 C C . ALA A 1 13 ? 3.681 -9.526 -1.178 1.00 98.13 13 A 1 ATOM 94 O O . ALA A 1 13 ? 4.243 -10.611 -1.039 1.00 97.50 13 A 1 ATOM 95 C CB . ALA A 1 13 ? 3.774 -8.043 0.825 1.00 97.42 13 A 1 ATOM 96 N N . LEU A 1 14 ? 2.543 -9.385 -1.806 1.00 97.74 14 A 1 ATOM 97 C CA . LEU A 1 14 ? 1.853 -10.522 -2.409 1.00 97.59 14 A 1 ATOM 98 C C . LEU A 1 14 ? 2.651 -11.081 -3.573 1.00 97.74 14 A 1 ATOM 99 O O . LEU A 1 14 ? 2.809 -12.297 -3.705 1.00 96.88 14 A 1 ATOM 100 C CB . LEU A 1 14 ? 0.469 -10.092 -2.887 1.00 96.79 14 A 1 ATOM 101 C CG . LEU A 1 14 ? -0.529 -11.237 -2.942 1.00 93.42 14 A 1 ATOM 102 C CD1 . LEU A 1 14 ? -1.820 -10.845 -2.249 1.00 90.24 14 A 1 ATOM 103 C CD2 . LEU A 1 14 ? -0.804 -11.635 -4.381 1.00 89.19 14 A 1 ATOM 104 N N . ALA A 1 15 ? 3.135 -10.210 -4.408 1.00 96.90 15 A 1 ATOM 105 C CA . ALA A 1 15 ? 3.913 -10.607 -5.575 1.00 96.07 15 A 1 ATOM 106 C C . ALA A 1 15 ? 5.277 -11.123 -5.145 1.00 95.62 15 A 1 ATOM 107 O O . ALA A 1 15 ? 5.550 -12.329 -5.326 1.00 92.81 15 A 1 ATOM 108 C CB . ALA A 1 15 ? 4.057 -9.428 -6.529 1.00 93.89 15 A 1 ATOM 109 O OXT . ALA A 1 15 ? 6.062 -10.335 -4.635 1.00 86.31 15 A 1 #