Structure of PDB 3nhu Chain A Binding Site BS03

Receptor Information
>3nhu Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRA
TDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQ
FPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGG
TAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEER
KGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
Ligand information
Ligand IDM42
InChIInChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)
InChIKeyXCKXJOHJSMHNFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C=C(c3c(N1)c2OCOc2cc3)C
OpenEye OEToolkits 1.7.0CC1=CC(=O)Nc2c1ccc3c2OCO3
CACTVS 3.370CC1=CC(=O)Nc2c3OCOc3ccc12
FormulaC11 H9 N O3
Name6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
ChEMBLCHEMBL482693
DrugBank
ZINCZINC000045483732
PDB chain3nhu 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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PDB3nhu Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F126 F178
Binding residue
(residue number reindexed from 1)		F126 F178
Annotation score1
Binding affinityBindingDB: IC50=10800nM
Enzymatic activity
Catalytic site (original residue number in PDB) G149 Y155 N161
Catalytic site (residue number reindexed from 1) G149 Y155 N161
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:3nhu, PDBe:3nhu, PDBj:3nhu
PDBsum3nhu
PubMed
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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