Structure of PDB 3g5m Chain A Binding Site BS05

Receptor Information
>3g5m 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 IDXM5
InChIInChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
InChIKeyDPXXJCMMMXZVSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C=C(OC)c3c(N1C)c2OCOc2cc3
CACTVS 3.341COC1=CC(=O)N(C)c2c3OCOc3ccc12
OpenEye OEToolkits 1.5.0CN1c2c(ccc3c2OCO3)C(=CC1=O)OC
FormulaC12 H11 N O4
Name6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
ChEMBLCHEMBL492762
DrugBankDB08744
ZINCZINC000000900156
PDB chain3g5m Chain B Residue 232 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g5m Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		F126 I128 F178
Binding residue
(residue number reindexed from 1)		F126 I128 F178
Annotation score1
Binding affinityMOAD: ic50=54.1uM
BindingDB: IC50=54100nM
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:3g5m, PDBe:3g5m, PDBj:3g5m
PDBsum3g5m
PubMed19265439
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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