Structure of PDB 7ytv Chain A Binding Site BS01

Receptor Information
>7ytv Chain A (length=317) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHTKVVIIGSPAAHTAAIYLSRAELKPVLYEGMANQLTTTTDIENFPGFP
DGIGGAELMENMRKQSIRFGTEVITETISRVDLSSKPFKLWTEWNDGPDK
EPACTADAVIIATGANARRLNLPGEETYWQNGISACAVCDGAVPIFRNKP
LYVIGGGDSAAEEAMFLAKYGSSVTVLVRRDKLRASKAMAKRLLAHPKVT
VRFNTVATEVLGEKKPNGLMTHLRIKNTVTGEEEIVDANGLFYAVGHDPA
TALVKGQIDLDEDGYIITKPGTSYTSREGVFACGDVQDKRYRQAITSAGS
GCIAALEAEKFIAEAES
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain7ytv Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ytv In vitro antifungal and antibiofilm activities of auranofin against itraconazole-resistant Aspergillus fumigatus.
Resolution3.866 Å
Binding residue
(original residue number in PDB)		G165 G166 D167 S168 R193 V254 G255
Binding residue
(residue number reindexed from 1)		G156 G157 D158 S159 R184 V245 G246
Annotation score4
Enzymatic activity
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019430 removal of superoxide radicals
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ytv, PDBe:7ytv, PDBj:7ytv
PDBsum7ytv
PubMed37037064
UniProtA0A229Y1X4

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