Structure of PDB 3ox3 Chain B Binding Site BS01

Receptor Information
>3ox3 Chain B (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRAT
DKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQF
PLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGT
AEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERK
GMVAAWSQRLQTIWKEEPIPCTAHWHFG
Ligand information
Ligand ID4X4
InChIInChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11-12,24H,8,10H2,1H3,(H,23,26)
InChIKeyWIMLBKFZRMRSHL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCC4=C1C(=CC=C(OC)N1)n3cc2cccnc2c34)c5occc5
CACTVS 3.370COC1=CC=C2n3cc4cccnc4c3C(=C2N1)CCNC(=O)c5occc5
OpenEye OEToolkits 1.7.0COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5
FormulaC21 H18 N4 O3
NameN-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000066166061
PDB chain3ox3 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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PDB3ox3 X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W105 F106 M154 I194
Binding residue
(residue number reindexed from 1)		W104 F105 M153 I193
Annotation score1
Binding affinityMOAD: ic50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) G149 Y155 N161
Catalytic site (residue number reindexed from 1) G148 Y154 N160
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:3ox3, PDBe:3ox3, PDBj:3ox3
PDBsum3ox3
PubMed21538647
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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