Structure of PDB 8a8i Chain B Binding Site BS02

Receptor Information
>8a8i Chain B (length=359) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGLINDWHQVHYASMARGGAG
LLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIA
HAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLD
DIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYG
GSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIEL
ARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSA
WGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTL
PAPYAHWLE
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 chain8a8i Chain B 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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PDB8a8i Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		H178 H181 Y183 F269
Binding residue
(residue number reindexed from 1)		H177 H180 Y182 F268
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:8a8i, PDBe:8a8i, PDBj:8a8i
PDBsum8a8i
PubMed36846821
UniProtQ9R9V9

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