Structure of PDB 8aui Chain A Binding Site BS03

Receptor Information
>8aui Chain A (length=360) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALFEPYTLKDVTLRNRIAIPPMCQFMAEDGLINDWHQVHYASMARGGAG
LLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIA
HAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLD
DIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYG
GSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIEL
ARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSA
WGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTL
PAPYAHWLER
Ligand information
Ligand IDO8R
InChIInChI=1S/C7H11NO5/c1-5(9)6(8-11)7(10)13-4-3-12-2/h11H,3-4H2,1-2H3/b8-6-
InChIKeyQNWLIKDDTJMEGE-VURMDHGXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCOC(=O)\C(=N/O)C(C)=O
CACTVS 3.385COCCOC(=O)C(=NO)C(C)=O
OpenEye OEToolkits 3.1.0.0CC(=O)C(=NO)C(=O)OCCOC
OpenEye OEToolkits 3.1.0.0CC(=O)/C(=N/O)/C(=O)OCCOC
FormulaC7 H11 N O5
Name2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate;
2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
ChEMBL
DrugBank
ZINC
PDB chain8aui Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8aui Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		A91 A92 P352
Binding residue
(residue number reindexed from 1)		A90 A91 P351
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:8aui, PDBe:8aui, PDBj:8aui
PDBsum8aui
PubMed36846821
UniProtQ9R9V9

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