Structure of PDB 4fgk Chain B Binding Site BS01

Receptor Information
>4fgk 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 ID0TX
InChIInChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyWHTVZRBIWZFKQO-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl
CACTVS 3.370CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.7.6CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
CACTVS 3.370CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
ACDLabs 12.01Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
FormulaC18 H26 Cl N3
Name(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
ChEMBLCHEMBL250447
DrugBank
ZINCZINC000019144231
PDB chain4fgk Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fgk Crystal structures of quinone reductase 2 bound to antimalarial drugs reveal conformational change upon reduction
Resolution1.401 Å
Binding residue
(original residue number in PDB)		W105 F106 Y155 N161
Binding residue
(residue number reindexed from 1)		W105 F106 Y155 N161
Annotation score1
Binding affinityBindingDB: IC50=1500nM
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:4fgk, PDBe:4fgk, PDBj:4fgk
PDBsum4fgk
PubMed
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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