Structure of PDB 3jsx Chain B

Receptor sequence

>3jsxB (length=270) Species: 9606 (Homo sapiens) [Search protein sequence]

GRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIIS
RKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQF
PLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGS
GSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARI
QILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKF
GLSVGHHLGKSIPTDNQIKA

3D structure

PDB

3jsx Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1).

Chain

Resolution

2.45 Å

3D
structure

Catalytic site residues are labeled in the structure
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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).

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	FAD	B	Q66 P68	Q65 P67
BS02	CC2	B	Y126 Y128 M131 F232	Y125 Y127 M130 F231	MOAD: ic50=7.7nM BindingDB: IC50=1095nM
BS03	FAD	B	H11 S16 F17 N18 P102 L103 Q104 W105 F106 T147 T148 G149 G150 Y155 I192 R200 L204	H10 S15 F16 N17 P101 L102 Q103 W104 F105 T146 T147 G148 G149 Y154 I191 R199 L203
BS04	CC2	B	W105 G150 H161 H194	W104 G149 H160 H193	MOAD: ic50=7.7nM BindingDB: IC50=1095nM

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

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:3jsx, PDBe:3jsx, PDBj:3jsx
PDBsum	3jsx
PubMed	19877692
UniProt	P15559\|NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (Gene Name=NQO1)

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