Structure of PDB 3nfr Chain B Binding Site BS01

Receptor Information
>3nfr Chain B (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 IDEWQ
InChIInChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3
InChIKeyBYYQQWLTZFBHIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2C=C(c1c(c(OC)cc(OC)c1)N2C)C
CACTVS 3.370COc1cc(OC)c2N(C)C(=O)C=C(C)c2c1
OpenEye OEToolkits 1.7.0CC1=CC(=O)N(c2c1cc(cc2OC)OC)C
FormulaC13 H15 N O3
Name6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
ChEMBLCHEMBL493173
DrugBank
ZINCZINC000040955907
PDB chain3nfr Chain A Residue 232 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nfr X-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human Quinone Reductase 2
Resolution1.57 Å
Binding residue
(original residue number in PDB)		F126 F178
Binding residue
(residue number reindexed from 1)		F126 F178
Annotation score1
Binding affinityBindingDB: IC50=1900nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:3nfr, PDBe:3nfr, PDBj:3nfr
PDBsum3nfr
PubMed
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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