Structure of PDB 7ytv Chain B Binding Site BS02

Receptor Information
>7ytv Chain B (length=321) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVHTKVVIIGSGPAAHTAAIYLSRAELKPVLYEGMANAAGGQLTTTTDIE
NFPGFPDGIGGAELMENMRKQSIRFGTEVITETISRVDLSSKPFKLWTEW
NDGPDKEPACTADAVIIATGANARRLNLPGEETYWQNGISACAVCDGAVP
IFRNKPLYVIGGDSAAEEAMFLAKYGSSVTVLVRRDKLRASKAMAKRLLA
HPKVTVRFNTVATEVLGEKKPNGLMTHLRIKNTVTGEEEIVDANGLFYAV
GHDPATALVKGQIDLDEDGYIITKPGTSYTSREGVFACGVQDKRYRQAIT
SAGSGCIAALEAEKFIAEAES
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7ytv Chain B Residue 402 [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)		I9 G10 S11 G12 P13 A14 Y32 A41 Q45 L46 T49 N54 T86 I87 T122 G123 W138 A144 C148 L262 R301 Q302 A303 S306
Binding residue
(residue number reindexed from 1)		I9 G10 S11 G12 P13 A14 Y32 A38 Q42 L43 T46 N51 T83 I84 T119 G120 W135 A141 C145 L258 R296 Q297 A298 S301
Annotation score2
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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