Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3JSX

X-ray Crystal structure of NAD(P)H: Quinone Oxidoreductase-1 (NQO1) bound to the coumarin-based inhibitor AS1

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000209	biological_process	protein polyubiquitination
A	0003723	molecular_function	RNA binding
A	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
A	0004128	molecular_function	cytochrome-b5 reductase activity, acting on NAD(P)H
A	0005515	molecular_function	protein binding
A	0005634	cellular_component	nucleus
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006743	biological_process	ubiquinone metabolic process
A	0006805	biological_process	xenobiotic metabolic process
A	0006809	biological_process	nitric oxide biosynthetic process
A	0006979	biological_process	response to oxidative stress
A	0007271	biological_process	synaptic transmission, cholinergic
A	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
A	0009636	biological_process	response to toxic substance
A	0016491	molecular_function	oxidoreductase activity
A	0019430	biological_process	removal of superoxide radicals
A	0030163	biological_process	protein catabolic process
A	0032496	biological_process	response to lipopolysaccharide
A	0034599	biological_process	cellular response to oxidative stress
A	0042177	biological_process	negative regulation of protein catabolic process
A	0042360	biological_process	vitamin E metabolic process
A	0042373	biological_process	vitamin K metabolic process
A	0042802	molecular_function	identical protein binding
A	0045087	biological_process	innate immune response
A	0045202	cellular_component	synapse
A	0045454	biological_process	cell redox homeostasis
A	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
A	0061771	biological_process	response to caloric restriction
A	0110076	biological_process	negative regulation of ferroptosis
B	0000209	biological_process	protein polyubiquitination
B	0003723	molecular_function	RNA binding
B	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
B	0004128	molecular_function	cytochrome-b5 reductase activity, acting on NAD(P)H
B	0005515	molecular_function	protein binding
B	0005634	cellular_component	nucleus
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006743	biological_process	ubiquinone metabolic process
B	0006805	biological_process	xenobiotic metabolic process
B	0006809	biological_process	nitric oxide biosynthetic process
B	0006979	biological_process	response to oxidative stress
B	0007271	biological_process	synaptic transmission, cholinergic
B	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
B	0009636	biological_process	response to toxic substance
B	0016491	molecular_function	oxidoreductase activity
B	0019430	biological_process	removal of superoxide radicals
B	0030163	biological_process	protein catabolic process
B	0032496	biological_process	response to lipopolysaccharide
B	0034599	biological_process	cellular response to oxidative stress
B	0042177	biological_process	negative regulation of protein catabolic process
B	0042360	biological_process	vitamin E metabolic process
B	0042373	biological_process	vitamin K metabolic process
B	0042802	molecular_function	identical protein binding
B	0045087	biological_process	innate immune response
B	0045202	cellular_component	synapse
B	0045454	biological_process	cell redox homeostasis
B	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
B	0061771	biological_process	response to caloric restriction
B	0110076	biological_process	negative regulation of ferroptosis
C	0000209	biological_process	protein polyubiquitination
C	0003723	molecular_function	RNA binding
C	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
C	0004128	molecular_function	cytochrome-b5 reductase activity, acting on NAD(P)H
C	0005515	molecular_function	protein binding
C	0005634	cellular_component	nucleus
C	0005737	cellular_component	cytoplasm
C	0005829	cellular_component	cytosol
C	0006743	biological_process	ubiquinone metabolic process
C	0006805	biological_process	xenobiotic metabolic process
C	0006809	biological_process	nitric oxide biosynthetic process
C	0006979	biological_process	response to oxidative stress
C	0007271	biological_process	synaptic transmission, cholinergic
C	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
C	0009636	biological_process	response to toxic substance
C	0016491	molecular_function	oxidoreductase activity
C	0019430	biological_process	removal of superoxide radicals
C	0030163	biological_process	protein catabolic process
C	0032496	biological_process	response to lipopolysaccharide
C	0034599	biological_process	cellular response to oxidative stress
C	0042177	biological_process	negative regulation of protein catabolic process
C	0042360	biological_process	vitamin E metabolic process
C	0042373	biological_process	vitamin K metabolic process
C	0042802	molecular_function	identical protein binding
C	0045087	biological_process	innate immune response
C	0045202	cellular_component	synapse
C	0045454	biological_process	cell redox homeostasis
C	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
C	0061771	biological_process	response to caloric restriction
C	0110076	biological_process	negative regulation of ferroptosis
D	0000209	biological_process	protein polyubiquitination
D	0003723	molecular_function	RNA binding
D	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
D	0004128	molecular_function	cytochrome-b5 reductase activity, acting on NAD(P)H
D	0005515	molecular_function	protein binding
D	0005634	cellular_component	nucleus
D	0005737	cellular_component	cytoplasm
D	0005829	cellular_component	cytosol
D	0006743	biological_process	ubiquinone metabolic process
D	0006805	biological_process	xenobiotic metabolic process
D	0006809	biological_process	nitric oxide biosynthetic process
D	0006979	biological_process	response to oxidative stress
D	0007271	biological_process	synaptic transmission, cholinergic
D	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
D	0009636	biological_process	response to toxic substance
D	0016491	molecular_function	oxidoreductase activity
D	0019430	biological_process	removal of superoxide radicals
D	0030163	biological_process	protein catabolic process
D	0032496	biological_process	response to lipopolysaccharide
D	0034599	biological_process	cellular response to oxidative stress
D	0042177	biological_process	negative regulation of protein catabolic process
D	0042360	biological_process	vitamin E metabolic process
D	0042373	biological_process	vitamin K metabolic process
D	0042802	molecular_function	identical protein binding
D	0045087	biological_process	innate immune response
D	0045202	cellular_component	synapse
D	0045454	biological_process	cell redox homeostasis
D	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
D	0061771	biological_process	response to caloric restriction
D	0110076	biological_process	negative regulation of ferroptosis
E	0000209	biological_process	protein polyubiquitination
E	0003723	molecular_function	RNA binding
E	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
E	0004128	molecular_function	cytochrome-b5 reductase activity, acting on NAD(P)H
E	0005515	molecular_function	protein binding
E	0005634	cellular_component	nucleus
E	0005737	cellular_component	cytoplasm
E	0005829	cellular_component	cytosol
E	0006743	biological_process	ubiquinone metabolic process
E	0006805	biological_process	xenobiotic metabolic process
E	0006809	biological_process	nitric oxide biosynthetic process
E	0006979	biological_process	response to oxidative stress
E	0007271	biological_process	synaptic transmission, cholinergic
E	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
E	0009636	biological_process	response to toxic substance
E	0016491	molecular_function	oxidoreductase activity
E	0019430	biological_process	removal of superoxide radicals
E	0030163	biological_process	protein catabolic process
E	0032496	biological_process	response to lipopolysaccharide
E	0034599	biological_process	cellular response to oxidative stress
E	0042177	biological_process	negative regulation of protein catabolic process
E	0042360	biological_process	vitamin E metabolic process
E	0042373	biological_process	vitamin K metabolic process
E	0042802	molecular_function	identical protein binding
E	0045087	biological_process	innate immune response
E	0045202	cellular_component	synapse
E	0045454	biological_process	cell redox homeostasis
E	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
E	0061771	biological_process	response to caloric restriction
E	0110076	biological_process	negative regulation of ferroptosis
F	0000209	biological_process	protein polyubiquitination
F	0003723	molecular_function	RNA binding
F	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
F	0004128	molecular_function	cytochrome-b5 reductase activity, acting on NAD(P)H
F	0005515	molecular_function	protein binding
F	0005634	cellular_component	nucleus
F	0005737	cellular_component	cytoplasm
F	0005829	cellular_component	cytosol
F	0006743	biological_process	ubiquinone metabolic process
F	0006805	biological_process	xenobiotic metabolic process
F	0006809	biological_process	nitric oxide biosynthetic process
F	0006979	biological_process	response to oxidative stress
F	0007271	biological_process	synaptic transmission, cholinergic
F	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
F	0009636	biological_process	response to toxic substance
F	0016491	molecular_function	oxidoreductase activity
F	0019430	biological_process	removal of superoxide radicals
F	0030163	biological_process	protein catabolic process
F	0032496	biological_process	response to lipopolysaccharide
F	0034599	biological_process	cellular response to oxidative stress
F	0042177	biological_process	negative regulation of protein catabolic process
F	0042360	biological_process	vitamin E metabolic process
F	0042373	biological_process	vitamin K metabolic process
F	0042802	molecular_function	identical protein binding
F	0045087	biological_process	innate immune response
F	0045202	cellular_component	synapse
F	0045454	biological_process	cell redox homeostasis
F	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
F	0061771	biological_process	response to caloric restriction
F	0110076	biological_process	negative regulation of ferroptosis
G	0000209	biological_process	protein polyubiquitination
G	0003723	molecular_function	RNA binding
G	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
G	0004128	molecular_function	cytochrome-b5 reductase activity, acting on NAD(P)H
G	0005515	molecular_function	protein binding
G	0005634	cellular_component	nucleus
G	0005737	cellular_component	cytoplasm
G	0005829	cellular_component	cytosol
G	0006743	biological_process	ubiquinone metabolic process
G	0006805	biological_process	xenobiotic metabolic process
G	0006809	biological_process	nitric oxide biosynthetic process
G	0006979	biological_process	response to oxidative stress
G	0007271	biological_process	synaptic transmission, cholinergic
G	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
G	0009636	biological_process	response to toxic substance
G	0016491	molecular_function	oxidoreductase activity
G	0019430	biological_process	removal of superoxide radicals
G	0030163	biological_process	protein catabolic process
G	0032496	biological_process	response to lipopolysaccharide
G	0034599	biological_process	cellular response to oxidative stress
G	0042177	biological_process	negative regulation of protein catabolic process
G	0042360	biological_process	vitamin E metabolic process
G	0042373	biological_process	vitamin K metabolic process
G	0042802	molecular_function	identical protein binding
G	0045087	biological_process	innate immune response
G	0045202	cellular_component	synapse
G	0045454	biological_process	cell redox homeostasis
G	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
G	0061771	biological_process	response to caloric restriction
G	0110076	biological_process	negative regulation of ferroptosis
H	0000209	biological_process	protein polyubiquitination
H	0003723	molecular_function	RNA binding
H	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
H	0004128	molecular_function	cytochrome-b5 reductase activity, acting on NAD(P)H
H	0005515	molecular_function	protein binding
H	0005634	cellular_component	nucleus
H	0005737	cellular_component	cytoplasm
H	0005829	cellular_component	cytosol
H	0006743	biological_process	ubiquinone metabolic process
H	0006805	biological_process	xenobiotic metabolic process
H	0006809	biological_process	nitric oxide biosynthetic process
H	0006979	biological_process	response to oxidative stress
H	0007271	biological_process	synaptic transmission, cholinergic
H	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
H	0009636	biological_process	response to toxic substance
H	0016491	molecular_function	oxidoreductase activity
H	0019430	biological_process	removal of superoxide radicals
H	0030163	biological_process	protein catabolic process
H	0032496	biological_process	response to lipopolysaccharide
H	0034599	biological_process	cellular response to oxidative stress
H	0042177	biological_process	negative regulation of protein catabolic process
H	0042360	biological_process	vitamin E metabolic process
H	0042373	biological_process	vitamin K metabolic process
H	0042802	molecular_function	identical protein binding
H	0045087	biological_process	innate immune response
H	0045202	cellular_component	synapse
H	0045454	biological_process	cell redox homeostasis
H	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
H	0061771	biological_process	response to caloric restriction
H	0110076	biological_process	negative regulation of ferroptosis

Functional Information from PDB Data

site_id	AC1
Number of Residues	23
Details	BINDING SITE FOR RESIDUE FAD A 601

Chain	Residue
A	HIS11
A	TRP105
A	PHE106
A	THR147
A	THR148
A	GLY149
A	GLY150
A	TYR155
A	ILE192
A	ARG200
A	HOH278
A	THR15
A	HOH302
A	CC2547
B	ILE50
B	GLN66
A	SER16
A	PHE17
A	ASN18
A	ALA20
A	PRO102
A	LEU103
A	GLN104

site_id	AC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE CC2 A 547

Chain	Residue
A	TRP105
A	GLY149
A	GLY150
A	MET154
A	HIS161
A	FAD601
B	TYR126
B	TYR128
B	MET131
B	PHE232
F	GLN233

site_id	AC3
Number of Residues	23
Details	BINDING SITE FOR RESIDUE FAD B 601

Chain	Residue
A	GLN66
B	HIS11
B	THR15
B	SER16
B	PHE17
B	ASN18
B	ALA20
B	PRO102
B	LEU103
B	GLN104
B	TRP105
B	PHE106
B	THR147
B	THR148
B	GLY149
B	GLY150
B	TYR155
B	ILE192
B	ARG200
B	LEU204
B	HOH349
B	HOH389
B	CC2547

site_id	AC4
Number of Residues	12
Details	BINDING SITE FOR RESIDUE CC2 B 547

Chain	Residue
A	TYR126
A	TYR128
A	MET131
A	PHE178
A	PHE232
B	TRP105
B	GLY149
B	GLY150
B	MET154
B	HIS161
B	HIS194
B	FAD601

site_id	AC5
Number of Residues	21
Details	BINDING SITE FOR RESIDUE FAD C 601

Chain	Residue
C	HIS11
C	THR15
C	SER16
C	PHE17
C	ASN18
C	ALA20
C	PRO102
C	LEU103
C	GLN104
C	TRP105
C	PHE106
C	THR147
C	THR148
C	GLY149
C	GLY150
C	TYR155
C	ILE192
C	ARG200
C	LEU204
C	CC2547
D	GLN66

site_id	AC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE CC2 C 547

Chain	Residue
D	TYR128
D	PHE178
C	TRP105
C	GLY149
C	GLY150
C	MET154
C	HIS161
C	HIS194
C	HOH319
C	FAD601
D	TYR126

site_id	AC7
Number of Residues	20
Details	BINDING SITE FOR RESIDUE FAD D 601

Chain	Residue
C	GLN66
D	HIS11
D	THR15
D	SER16
D	PHE17
D	ASN18
D	ALA20
D	LEU103
D	GLN104
D	TRP105
D	PHE106
D	THR147
D	THR148
D	GLY149
D	GLY150
D	TYR155
D	ILE192
D	ARG200
D	HOH384
D	CC2547

site_id	AC8
Number of Residues	14
Details	BINDING SITE FOR RESIDUE CC2 D 547

Chain	Residue
C	TYR126
C	TYR128
C	MET131
C	PHE178
C	PHE232
D	TRP105
D	GLY149
D	GLY150
D	MET154
D	HIS161
D	HIS194
D	HOH279
D	FAD601
E	GLN233

site_id	AC9
Number of Residues	22
Details	BINDING SITE FOR RESIDUE FAD E 601

Chain	Residue
E	HIS11
E	THR15
E	SER16
E	PHE17
E	ASN18
E	ALA20
E	PRO102
E	LEU103
E	GLN104
E	TRP105
E	PHE106
E	THR147
E	THR148
E	GLY149
E	GLY150
E	TYR155
E	ILE192
E	ARG200
E	LEU204
E	HOH315
E	CC2547
G	GLN66

site_id	BC1
Number of Residues	11
Details	BINDING SITE FOR RESIDUE CC2 E 547

Chain	Residue
E	TRP105
E	GLY149
E	GLY150
E	MET154
E	HIS161
E	HIS194
E	FAD601
G	TYR128
G	MET131
G	PHE178
G	PHE232

site_id	BC2
Number of Residues	21
Details	BINDING SITE FOR RESIDUE FAD F 601

Chain	Residue
F	HIS11
F	THR15
F	SER16
F	PHE17
F	ASN18
F	ALA20
F	LEU103
F	GLN104
F	TRP105
F	PHE106
F	THR147
F	THR148
F	GLY149
F	GLY150
F	TYR155
F	ILE192
F	ARG200
F	LEU204
F	CC2547
H	GLN66
H	PRO68

site_id	BC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE CC2 F 547

Chain	Residue
F	TRP105
F	GLY149
F	GLY150
F	MET154
F	HIS161
F	FAD601
H	TYR126
H	TYR128
H	PHE178

site_id	BC4
Number of Residues	21
Details	BINDING SITE FOR RESIDUE FAD G 601

Chain	Residue
E	GLN66
E	PRO68
G	HIS11
G	THR15
G	SER16
G	PHE17
G	ASN18
G	ALA20
G	LEU103
G	GLN104
G	TRP105
G	PHE106
G	THR147
G	THR148
G	GLY149
G	GLY150
G	TYR155
G	ILE192
G	ARG200
G	LEU204
G	CC2547

site_id	BC5
Number of Residues	13
Details	BINDING SITE FOR RESIDUE CC2 G 547

Chain	Residue
C	GLN233
E	TYR128
E	MET131
E	PHE232
G	TRP105
G	GLY149
G	GLY150
G	MET154
G	HIS161
G	HIS194
G	HOH289
G	HOH385
G	FAD601

site_id	BC6
Number of Residues	20
Details	BINDING SITE FOR RESIDUE FAD H 601

Chain	Residue
F	GLN66
H	HIS11
H	THR15
H	SER16
H	PHE17
H	ASN18
H	ALA20
H	PRO102
H	LEU103
H	GLN104
H	TRP105
H	PHE106
H	THR147
H	THR148
H	GLY149
H	GLY150
H	TYR155
H	ILE192
H	ARG200
H	CC2547

site_id	BC7
Number of Residues	11
Details	BINDING SITE FOR RESIDUE CC2 H 547

Chain	Residue
B	GLN233
F	TYR126
F	TYR128
F	PHE232
H	TRP105
H	GLY149
H	GLY150
H	MET154
H	HIS161
H	HIS194
H	FAD601

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	88
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10543876","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10706635","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11735396","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	16
Details	Binding site: {}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	8
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	24
Details	Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2)","evidences":[{"source":"PubMed","id":"28112733","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	3
Details	M-CSA 3

Chain	Residue	Details
A	GLY149	electrostatic stabiliser, hydrogen bond donor
A	TYR155	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
A	HIS161	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay

site_id	MCSA2
Number of Residues	3
Details	M-CSA 3

Chain	Residue	Details
B	GLY149	electrostatic stabiliser, hydrogen bond donor
B	TYR155	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
B	HIS161	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay

site_id	MCSA3
Number of Residues	3
Details	M-CSA 3

Chain	Residue	Details
C	GLY149	electrostatic stabiliser, hydrogen bond donor
C	TYR155	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
C	HIS161	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay

site_id	MCSA4
Number of Residues	3
Details	M-CSA 3

Chain	Residue	Details
D	GLY149	electrostatic stabiliser, hydrogen bond donor
D	TYR155	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
D	HIS161	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay

site_id	MCSA5
Number of Residues	3
Details	M-CSA 3

Chain	Residue	Details
E	GLY149	electrostatic stabiliser, hydrogen bond donor
E	TYR155	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
E	HIS161	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay

site_id	MCSA6
Number of Residues	3
Details	M-CSA 3

Chain	Residue	Details
F	GLY149	electrostatic stabiliser, hydrogen bond donor
F	TYR155	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
F	HIS161	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay

site_id	MCSA7
Number of Residues	3
Details	M-CSA 3

Chain	Residue	Details
G	GLY149	electrostatic stabiliser, hydrogen bond donor
G	TYR155	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
G	HIS161	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay

site_id	MCSA8
Number of Residues	3
Details	M-CSA 3

Chain	Residue	Details
H	GLY149	electrostatic stabiliser, hydrogen bond donor
H	TYR155	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
H	HIS161	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)