Structure of PDB 6scg Chain A Binding Site BS02

Receptor Information
>6scg Chain A (length=406) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMLWHKLPKSIYFRRGSLPIALDEVITDGHKRALIVTDRFLFNNGYADQI
TSVLKAAGVETEVFFEVEADPTLSIVRKGAELANSFKPDVIIALGGGSPM
DAAKIMWVMYEHPETHFEELALRFMDIRKRIYKFPKMGVKAKMIAVTTTS
GTGSEVTPFAVVTDDATGQKYPLADYALTPDMAIVDANLVMDMPKSLCAF
GGLDAVTHAMEAYVSVLASEFSDGQALQALKLLKEYLPASYHEGSKNPVA
RERVHSAATIAGIAFANAFLGVCHSMAHKLGSQFHIPHGLANALLICNVI
RYNANPQARRRYAEIADHLGLSAPGDRTAAKIEKLLAWLETLKAELGIPK
SIREAGVQEADFLANVDKLSEDAFDDQCTGANPRYPLISELKQILLDTYY
GRDYVE
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain6scg Chain A Residue 1005 [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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PDB6scg High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D653 H657 H723 H737
Binding residue
(residue number reindexed from 1)		D204 H208 H274 H288
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
1.2.1.10: acetaldehyde dehydrogenase (acetylating).
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6scg, PDBe:6scg, PDBj:6scg
PDBsum6scg
PubMed32880589
UniProtP0A9Q7|ADHE_ECOLI Bifunctional aldehyde-alcohol dehydrogenase AdhE (Gene Name=adhE)

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