Structure of PDB 3ox1 Chain B Binding Site BS03

Receptor Information
>3ox1 Chain B (length=229) 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
GMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
Ligand information
Ligand ID695
InChIInChI=1S/C15H18N2O3S/c1-11(18)17-9-8-13-5-3-4-12-6-7-14(10-15(12)13)21(19,20)16-2/h3-7,10,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyLMMCCCKILDSFAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NCCc1cccc2c1cc(cc2)S(=O)(=O)NC
ACDLabs 12.01O=S(=O)(NC)c2ccc1c(c(ccc1)CCNC(=O)C)c2
CACTVS 3.370CN[S](=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1
FormulaC15 H18 N2 O3 S
NameN-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide
ChEMBLCHEMBL1738752
DrugBank
ZINCZINC000066166993
PDB chain3ox1 Chain B Residue 233 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ox1 X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G68 F126 F178
Binding residue
(residue number reindexed from 1)		G67 F125 F177
Annotation score1
Binding affinityMOAD: ic50=7100nM
BindingDB: IC50=4.9nM
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:3ox1, PDBe:3ox1, PDBj:3ox1
PDBsum3ox1
PubMed21538647
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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