Structure of PDB 3ox2 Chain B Binding Site BS01

Receptor Information
>3ox2 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 ID79X
InChIInChI=1S/C17H13NO4/c1-21-15-7-11-12(8-16(15)22-2)17(20)18-13-4-3-10(19)5-9(13)6-14(11)18/h3-8,19H,1-2H3
InChIKeyIRPIYZBBHNVOHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc-2c(cc1OC)C(=O)n3c2cc4c3ccc(c4)O
CACTVS 3.370COc1cc2C(=O)n3c4ccc(O)cc4cc3c2cc1OC
ACDLabs 12.01O=C3c4c(c2cc1c(ccc(O)c1)n23)cc(OC)c(OC)c4
FormulaC17 H13 N O4
Name2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one
ChEMBL
DrugBank
ZINCZINC000033963622
PDB chain3ox2 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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PDB3ox2 X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		W105 F106 N161
Binding residue
(residue number reindexed from 1)		W105 F106 N161
Annotation score1
Binding affinityMOAD: ic50=704nM
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:3ox2, PDBe:3ox2, PDBj:3ox2
PDBsum3ox2
PubMed21538647
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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