Structure of PDB 1u3v Chain B Binding Site BS04

Receptor Information
>1u3v Chain B (length=374) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICRTDD
HVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKC
RVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYT
VVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGL
GGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPI
QEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQN
LSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVL
PFEKINEGFDLLHSGKSIRTVLTF
Ligand information
Ligand IDHPL
InChIInChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)
InChIKeyYAUHDTOEJHVKJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCNC=O
ACDLabs 10.04O=CNCCCCCCC
FormulaC8 H17 N O
NameHEPTYLFORMAMIDE;
N-HEPTYLFORMAMIDE
ChEMBLCHEMBL43719
DrugBankDB04105
ZINCZINC000001598919
PDB chain1u3v Chain B Residue 2378 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1u3v Structure of three class I human alcohol dehydrogenases complexed with isoenzyme specific formamide inhibitors
Resolution1.65 Å
Binding residue
(original residue number in PDB)		T48 H67 F93 C174
Binding residue
(residue number reindexed from 1)		T48 H67 F93 C174
Annotation score1
Binding affinityMOAD: Ki=0.33uM
BindingDB: Ki=330nM
Enzymatic activity
Catalytic site (original residue number in PDB) C46 R47 T48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1) C46 R47 T48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Enzyme Commision number 1.1.1.105: all-trans-retinol dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0004745 all-trans-retinol dehydrogenase (NAD+) activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0001523 retinoid metabolic process
GO:0006629 lipid metabolic process
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1u3v, PDBe:1u3v, PDBj:1u3v
PDBsum1u3v
PubMed15449945
UniProtP00325|ADH1B_HUMAN All-trans-retinol dehydrogenase [NAD(+)] ADH1B (Gene Name=ADH1B)

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