Structure of PDB 3gam Chain B Binding Site BS02

Receptor Information
>3gam 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 IDMXX
InChIInChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
InChIKeyFTGZPMFPUDKJBX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(OC)c2C(=CC(=O)N(C)c12)C
ACDLabs 10.04O=C2C=C(c1c(OC)ccc(OC)c1N2C)C
OpenEye OEToolkits 1.5.0CC1=CC(=O)N(c2c1c(ccc2OC)OC)C
FormulaC13 H15 N O3
Name5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
ChEMBLCHEMBL490867
DrugBankDB08228
ZINCZINC000001423886
PDB chain3gam Chain B Residue 231 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gam Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		W105 G149 G150 N161
Binding residue
(residue number reindexed from 1)		W105 G149 G150 N161
Annotation score1
Binding affinityMOAD: ic50=4.1uM
BindingDB: IC50=4100nM
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:3gam, PDBe:3gam, PDBj:3gam
PDBsum3gam
PubMed19265439
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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