Structure of PDB 3owh Chain A Binding Site BS03

Receptor Information
>3owh 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 ID52X
InChIInChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyBMRSKORHUNWKLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NCCc1c2cc(ccc2[nH]c1I)NC(=O)OC
CACTVS 3.370COC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
ACDLabs 12.01O=C(OC)Nc1cc2c(cc1)nc(I)c2CCNC(=O)C
FormulaC14 H16 I N3 O3
Namemethyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}carbamate
ChEMBLCHEMBL511675
DrugBank
ZINCZINC000040860052
PDB chain3owh Chain A Residue 232 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3owh X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		G68 Q122 F126 F131 F178
Binding residue
(residue number reindexed from 1)		G67 Q121 F125 F130 F177
Annotation score1
Binding affinityMOAD: ic50=1900nM
BindingDB: IC50=0.302nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3owh, PDBe:3owh, PDBj:3owh
PDBsum3owh
PubMed21538647
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

[Back to BioLiP]