Structure of PDB 3owx Chain A Binding Site BS03

Receptor Information
>3owx Chain A (length=227) 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
GMVAAWSQRLQTIWKEEPIPCTAHWHF
Ligand information
Ligand IDXRA
InChIInChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
InChIKeyIENZQIKPVFGBNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)c4occc4
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4
CACTVS 3.370COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4
FormulaC19 H21 N5 O4
Name2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;
Prazosin
ChEMBLCHEMBL2
DrugBankDB00457
ZINCZINC000095616601
PDB chain3owx 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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PDB3owx X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W105 N161
Binding residue
(residue number reindexed from 1)		W104 N160
Annotation score1
Binding affinityMOAD: ic50=17600nM
BindingDB: IC50=7.8nM
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:3owx, PDBe:3owx, PDBj:3owx
PDBsum3owx
PubMed21538647
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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