Structure of PDB 3te7 Chain B Binding Site BS02

Receptor Information
>3te7 Chain B (length=228) 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
GMVAAWSQRLQTIWKEEPIPCTAHWHFG
Ligand information
Ligand IDTE7
InChIInChI=1S/C19H20N4O2/c1-22(2)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(25-3)4-7-16(13)23(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyNJTQMNXHSDDMHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CN(C)CCNc1ccc2c3c1C(=O)c4cc(ccc4-n3cn2)OC
ACDLabs 12.01O=C2c1c(ccc(OC)c1)n3c4c2c(NCCN(C)C)ccc4nc3
CACTVS 3.370COc1ccc2n3cnc4ccc(NCCN(C)C)c(C(=O)c2c1)c34
FormulaC19 H20 N4 O2
Name5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[4,5,1-de]acridin-6-one
ChEMBLCHEMBL125750
DrugBank
ZINCZINC000100901356
PDB chain3te7 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3te7 Novel Inhibitors of NRH:Quinone Oxidoreductase 2 (NQO2): Crystal Structures, Biochemical Activity, and Intracellular Effects of Imidazoacridin-6-ones.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F126 F178
Binding residue
(residue number reindexed from 1)		F125 F177
Annotation score1
Binding affinityMOAD: ic50=59nM
BindingDB: IC50=3200nM
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:3te7, PDBe:3te7, PDBj:3te7
PDBsum3te7
PubMed21859103
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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