Structure of PDB 4fgj Chain B Binding Site BS01

Receptor Information
>4fgj 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 ID1PQ
InChIInChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1
InChIKeyINDBQLZJXZLFIT-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](CCCN)Nc1cc(cc2c1nccc2)OC
CACTVS 3.370COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
OpenEye OEToolkits 1.7.6CC(CCCN)Nc1cc(cc2c1nccc2)OC
CACTVS 3.370COc1cc(N[CH](C)CCCN)c2ncccc2c1
FormulaC15 H21 N3 O
Name(4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;
primaquine
ChEMBLCHEMBL249843
DrugBank
ZINCZINC000001530862
PDB chain4fgj Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4fgj Crystal structures of quinone reductase 2 bound to antimalarial drugs reveal conformational change upon reduction
Resolution1.346 Å
Binding residue
(original residue number in PDB)		F126 G174 F178
Binding residue
(residue number reindexed from 1)		F126 G174 F178
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4fgj, PDBe:4fgj, PDBj:4fgj
PDBsum4fgj
PubMed
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

[Back to BioLiP]