Structure of PDB 3uxe Chain B Binding Site BS01

Receptor Information
>3uxe 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 ID465
InChIInChI=1S/C13H10ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3H,1,15H2,2H3,(H2,16,20)
InChIKeyIRLASAQBVTZKMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3c(\N=C)c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N
OpenEye OEToolkits 1.7.6CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O
CACTVS 3.370CN1C(=O)c2cc(nc3c(N=C)c(Cl)c(N)c1c23)C(N)=O
FormulaC13 H10 Cl N5 O2
Name8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000095921278
PDB chain3uxe Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uxe Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F126 F178
Binding residue
(residue number reindexed from 1)		F126 F178
Annotation score1
Binding affinityMOAD: ic50=0.0041uM
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:3uxe, PDBe:3uxe, PDBj:3uxe
PDBsum3uxe
PubMed22206487
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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