Structure of PDB 3jsx Chain B Binding Site BS02

Receptor Information
>3jsx Chain B (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIIS
RKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQF
PLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGS
GSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARI
QILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKF
GLSVGHHLGKSIPTDNQIKA
Ligand information
Ligand IDCC2
InChIInChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3
InChIKeyCLIXIKBUGAHFJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1cc2OC(=O)C(=C(O)c2cc1C)Cc3cccc4ccccc34
ACDLabs 11.02O=C2Oc1cc(c(cc1C(O)=C2Cc4c3ccccc3ccc4)C)C
OpenEye OEToolkits 1.7.0Cc1cc2c(cc1C)OC(=O)C(=C2O)Cc3cccc4c3cccc4
FormulaC22 H18 O3
Name4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one
ChEMBLCHEMBL569169
DrugBank
ZINCZINC000045254451
PDB chain3jsx Chain A Residue 547 [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]
PDB3jsx Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1).
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y126 Y128 M131 F232
Binding residue
(residue number reindexed from 1)		Y125 Y127 M130 F231
Annotation score1
Binding affinityMOAD: ic50=7.7nM
BindingDB: IC50=1095nM
Enzymatic activity
Catalytic site (original residue number in PDB) G149 Y155 H161
Catalytic site (residue number reindexed from 1) G148 Y154 H160
Enzyme Commision number 1.6.5.2: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0004128 cytochrome-b5 reductase activity, acting on NAD(P)H
GO:0004784 superoxide dismutase activity
GO:0005515 protein binding
GO:0008753 NADPH dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
Biological Process
GO:0000209 protein polyubiquitination
GO:0002931 response to ischemia
GO:0006116 NADH oxidation
GO:0006743 ubiquinone metabolic process
GO:0006801 superoxide metabolic process
GO:0006805 xenobiotic metabolic process
GO:0006809 nitric oxide biosynthetic process
GO:0006979 response to oxidative stress
GO:0007271 synaptic transmission, cholinergic
GO:0007584 response to nutrient
GO:0009410 response to xenobiotic stimulus
GO:0009636 response to toxic substance
GO:0009725 response to hormone
GO:0009743 response to carbohydrate
GO:0014070 response to organic cyclic compound
GO:0014075 response to amine
GO:0019430 removal of superoxide radicals
GO:0030163 protein catabolic process
GO:0032355 response to estradiol
GO:0032496 response to lipopolysaccharide
GO:0033574 response to testosterone
GO:0034599 cellular response to oxidative stress
GO:0042177 negative regulation of protein catabolic process
GO:0042360 vitamin E metabolic process
GO:0042373 vitamin K metabolic process
GO:0043066 negative regulation of apoptotic process
GO:0043279 response to alkaloid
GO:0043525 positive regulation of neuron apoptotic process
GO:0045087 innate immune response
GO:0045454 cell redox homeostasis
GO:0045471 response to ethanol
GO:0051602 response to electrical stimulus
GO:0070301 cellular response to hydrogen peroxide
GO:0070995 NADPH oxidation
GO:0071248 cellular response to metal ion
GO:0110076 negative regulation of ferroptosis
GO:1904772 response to tetrachloromethane
GO:1904844 response to L-glutamine
GO:1904880 response to hydrogen sulfide
GO:1905395 response to flavonoid
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0030425 dendrite
GO:0043025 neuronal cell body
GO:0045202 synapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3jsx, PDBe:3jsx, PDBj:3jsx
PDBsum3jsx
PubMed19877692
UniProtP15559|NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (Gene Name=NQO1)

[Back to BioLiP]