Structure of PDB 1e3i Chain A Binding Site BS02

Receptor Information
>1e3i Chain A (length=376) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDI
NATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRC
KLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSF
SQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPGSTCA
VFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPREL
DKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKV
DEMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTH
ALPFESINDAIDLMKEGKSIRTILTF
Ligand information
Ligand IDCXF
InChIInChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
InChIKeySWGXDLRCJNEEGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)NC=O
ACDLabs 10.04
CACTVS 3.341		O=CNC1CCCCC1
FormulaC7 H13 N O
NameCYCLOHEXYLFORMAMIDE
ChEMBLCHEMBL46778
DrugBankDB03559
ZINCZINC000000332634
PDB chain1e3i Chain A Residue 378 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e3i Crystal Structure of Mouse Class II Alcohol Dehydrogenase Reveal Determinants of Substrate Specificity and Catalytic Efficiency
Resolution2.08 Å
Binding residue
(original residue number in PDB)		T48 H67 F93 M145 C178
Binding residue
(residue number reindexed from 1)		T48 H67 F93 M145 C178
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C46 P47 T48 N51 H67 E68 C97 C100 C103 C111 R115 C178 S182 R371
Catalytic site (residue number reindexed from 1) C46 P47 T48 N51 H67 E68 C97 C100 C103 C111 R115 C178 S182 R371
Enzyme Commision number 1.1.1.105: all-trans-retinol dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0003960 NADPH:quinone reductase activity
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0004032 aldose reductase (NADPH) activity
GO:0004745 all-trans-retinol dehydrogenase (NAD+) activity
GO:0005503 all-trans retinal binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0018479 benzaldehyde dehydrogenase (NAD+) activity
GO:0019841 retinol binding
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0001523 retinoid metabolic process
GO:0006066 alcohol metabolic process
GO:0006067 ethanol metabolic process
GO:0006081 cellular aldehyde metabolic process
GO:0006629 lipid metabolic process
GO:0010430 fatty acid omega-oxidation
GO:0042572 retinol metabolic process
GO:0044282 small molecule catabolic process
GO:0046164 alcohol catabolic process
GO:1901661 quinone metabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

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Cellular Component
External links
PDB RCSB:1e3i, PDBe:1e3i, PDBj:1e3i
PDBsum1e3i
PubMed10970744
UniProtQ9QYY9|ADH4_MOUSE All-trans-retinol dehydrogenase [NAD(+)] ADH4 (Gene Name=Adh4)

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