Structure of PDB 1u3t Chain B Binding Site BS04

Receptor Information
>1u3t 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]
STAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDD
HVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKC
RICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYT
VVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGL
GGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPI
QEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQN
LSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVL
PFEKINEGFDLLHSGKSIRTILMF
Ligand information
Ligand IDCCB
InChIInChI=1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2
InChIKeyDWGVYBRKKSJLNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(C1)N(C=O)C2CCC2
ACDLabs 10.04O=CN(C1CCC1)C2CCCC2
CACTVS 3.341O=CN(C1CCCC1)C2CCC2
FormulaC10 H17 N O
NameCYCLOBUTYL(CYCLOPENTYL)FORMAMIDE;
N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE
ChEMBLCHEMBL45844
DrugBankDB04065
ZINC
PDB chain1u3t 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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PDB1u3t Structure of three class I human alcohol dehydrogenases complexed with isoenzyme specific formamide inhibitors
Resolution2.49 Å
Binding residue
(original residue number in PDB)		T48 H67 A93 I94 C174 I318
Binding residue
(residue number reindexed from 1)		T48 H67 A93 I94 C174 I318
Annotation score1
Binding affinityMOAD: Ki=0.36uM
BindingDB: Ki=360nM
Enzymatic activity
Catalytic site (original residue number in PDB) C46 G47 T48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1) C46 G47 T48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
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
GO:1990362 butanol dehydrogenase (NAD+) activity
Biological Process
GO:0006066 alcohol 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:1u3t, PDBe:1u3t, PDBj:1u3t
PDBsum1u3t
PubMed15449945
UniProtP07327|ADH1A_HUMAN Alcohol dehydrogenase 1A (Gene Name=ADH1A)

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