Structure of PDB 4fgl Chain D Binding Site BS01

Receptor Information
>4fgl Chain D (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFE
PRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLV
IFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVT
TGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASE
EERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
Ligand information
Ligand IDCLQ
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-/m1/s1
InChIKeyWHTVZRBIWZFKQO-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
CACTVS 3.341CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
CACTVS 3.341CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.5.0CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl
ACDLabs 10.04Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
FormulaC18 H26 Cl N3
NameN4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE;
CHLOROQUINE
ChEMBLCHEMBL252715
DrugBank
ZINCZINC000019144226
PDB chain4fgl Chain C Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fgl Crystal structures of quinone reductase 2 bound to antimalarial drugs reveal conformational change upon reduction
Resolution1.2 Å
Binding residue
(original residue number in PDB)		F126 I128
Binding residue
(residue number reindexed from 1)		F129 I131
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G149 Y155 N161
Catalytic site (residue number reindexed from 1) G152 Y158 N164
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:4fgl, PDBe:4fgl, PDBj:4fgl
PDBsum4fgl
PubMed
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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