Structure of PDB 8auh Chain A Binding Site BS02

Receptor Information
>8auh Chain A (length=365) 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
PAPYAHWLERYRLEH
Ligand information
Ligand IDL9I
InChIInChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5-
InChIKeyIACSYDRIOYGJNH-ALCCZGGFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)C(=N/O)\C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)/C(=N\O)/C(=O)C
CACTVS 3.385CCOC(=O)C(=NO)C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)C(=NO)C(=O)C
FormulaC6 H9 N O4
Nameethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate
ChEMBL
DrugBank
ZINCZINC000012345800
PDB chain8auh Chain A Residue 402 [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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PDB8auh Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		H178 H181 Y183 F269 W302
Binding residue
(residue number reindexed from 1)		H177 H180 Y182 F268 W301
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:8auh, PDBe:8auh, PDBj:8auh
PDBsum8auh
PubMed36846821
UniProtQ9R9V9

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