Structure of PDB 6bpy Chain B Binding Site BS01

Receptor Information
>6bpy Chain B (length=319) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVHTKVVIIGSGPAAHTAAIYLSRAELKPVLYEGMLGQLTTTTDIENFPG
FPDGIGGAELMENMRKQSIRFGTEVITETISRVDLSSKPFKLWTEWNDGP
DKEPACTADAVIIATGANARRLNLPGEETYWQNGISACAVCDGAVPIFRN
KPLYVIGGGDSAAEEAMFLAKYGSSVTVLVRRDKLRASKAMAKRLLAHPK
VTVRFNTVATEVLGEKKPNGLMTHLRIKNTVTGEEEIVDANGLFYAVGHD
PATALVKGQIDLDEDGYIITKPGTSYTSREGVFACGDVQDKRYRQAITSA
GSGCIAALEAEKFIAEAES
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 chain6bpy Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bpy Structure, Mechanism, and Inhibition ofAspergillus fumigatusThioredoxin Reductase.
Resolution3.201 Å
Binding residue
(original residue number in PDB)		I9 G10 S11 G12 P13 A14 Y32 E33 G34 G44 L46 T49 N54 I87 T122 G123 W138 C148 G293 D294 Q302 A303 S306
Binding residue
(residue number reindexed from 1)		I9 G10 S11 G12 P13 A14 Y32 E33 G34 G37 L39 T42 N47 I80 T115 G116 W131 C141 G286 D287 Q295 A296 S299
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:6bpy, PDBe:6bpy, PDBj:6bpy
PDBsum6bpy
PubMed30642940
UniProtA0A229Y1X4

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