Structure of PDB 3cos Chain A Binding Site BS02

Receptor Information
>3cos Chain A (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDA
TVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRK
CKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTST
FSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTC
AVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRD
LHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVA
AGSKGLTVFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDAL
VTHTLPFDKISEAFDLMNQGKSIRTILIF
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain3cos Chain A Residue 502 [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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PDB3cos Crystal structure of human class II alcohol dehydrogenase (ADH4) in complex with NAD and Zn.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C99 C102 C105 C113
Binding residue
(residue number reindexed from 1)		C98 C101 C104 C112
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C47 H48 T49 T52 H69 E70 C99 C102 C105 C113 S117 C180 T184 R375
Catalytic site (residue number reindexed from 1) C46 H47 T48 T51 H68 E69 C98 C101 C104 C112 S116 C179 T183 R374
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:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0018479 benzaldehyde dehydrogenase (NAD+) activity
GO:0019841 retinol binding
GO:0046872 metal ion binding
GO:0051287 NAD binding
GO:0051903 S-(hydroxymethyl)glutathione dehydrogenase [NAD(P)+] activity
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:0046164 alcohol catabolic process
GO:0046294 formaldehyde catabolic process
GO:1901661 quinone metabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cos, PDBe:3cos, PDBj:3cos
PDBsum3cos
PubMed
UniProtP08319|ADH4_HUMAN All-trans-retinol dehydrogenase [NAD(+)] ADH4 (Gene Name=ADH4)

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