Structure of PDB 3ovm Chain A Binding Site BS02

Receptor Information
>3ovm Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRAT
DKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQF
PLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGT
AEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERK
GMVAAWSQRLQTIWKEEPIPCTAHWHF
Ligand information
Ligand IDMZC
InChIInChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)
InChIKeyMPZVHKLZCUEJFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC
ACDLabs 12.01O=C(OC)Nc1cc2c(cc1)ncc2CCNC(=O)C
CACTVS 3.370COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
FormulaC14 H17 N3 O3
Namemethyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamate
ChEMBLCHEMBL504585
DrugBank
ZINCZINC000002567732
PDB chain3ovm Chain A Residue 233 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ovm X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		F126 I128 F178
Binding residue
(residue number reindexed from 1)		F125 I127 F177
Annotation score1
Binding affinityMOAD: ic50=37100nM
BindingDB: IC50=58nM
Enzymatic activity
Catalytic site (original residue number in PDB) G149 Y155 N161
Catalytic site (residue number reindexed from 1) G148 Y154 N160
Enzyme Commision number 1.10.5.1: ribosyldihydronicotinamide dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0001512 dihydronicotinamide riboside quinone reductase activity
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016661 oxidoreductase activity, acting on other nitrogenous compounds as donors
GO:0031404 chloride ion binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0071949 FAD binding
GO:1904408 melatonin binding
GO:1905594 resveratrol binding
Biological Process
GO:1901662 quinone catabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ovm, PDBe:3ovm, PDBj:3ovm
PDBsum3ovm
PubMed21538647
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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