Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

1KBQ

Complex of Human NAD(P)H quinone Oxidoreductase with 5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione (ES936)

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	25
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	LEU204
A	THR15
A	HOH735
A	HOH788
C	GLN66
C	TYR67
C	PRO68
C	936701
A	SER16
A	PHE17
A	ASN18
A	ALA20
A	PRO102
A	LEU103
A	GLN104

site_id	AC2
Number of Residues	26
Details	BINDING SITE FOR RESIDUE FAD B 602

Chain	Residue
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	ILE201
B	LEU204
B	HOH780
B	HOH784
D	GLN66
D	PRO68
D	936702
D	HOH734

site_id	AC3
Number of Residues	29
Details	BINDING SITE FOR RESIDUE FAD C 603

Chain	Residue
A	ILE50
A	GLN66
A	TYR67
A	PRO68
A	GLU117
A	936703
A	HOH786
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	HOH726
C	HOH768
C	HOH775

site_id	AC4
Number of Residues	27
Details	BINDING SITE FOR RESIDUE FAD D 604

Chain	Residue
D	GLY149
D	GLY150
D	TYR155
D	ILE192
D	ARG200
D	LEU204
D	HOH772
D	HOH795
B	ILE50
B	GLN66
B	TYR67
B	PRO68
B	936704
B	HOH807
D	HIS11
D	THR15
D	SER16
D	PHE17
D	ASN18
D	ALA20
D	PRO102
D	LEU103
D	GLN104
D	TRP105
D	PHE106
D	THR147
D	THR148

site_id	AC5
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 936 C 701

Chain	Residue
A	TRP105
A	PHE106
A	GLY150
A	MET154
A	HIS161
A	FAD601
C	PRO68
C	TYR126
C	TYR128
C	PHE178
C	PHE232
C	PHE236

site_id	AC6
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 936 D 702

Chain	Residue
B	TRP105
B	PHE106
B	MET154
B	HIS161
B	FAD602
D	PRO68
D	TYR126
D	TYR128
D	MET131
D	PHE178
D	PHE232
D	PHE236
D	HOH774

site_id	AC7
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 936 A 703

Chain	Residue
A	PRO68
A	TYR126
A	TYR128
A	PHE178
A	PHE232
A	PHE236
A	HOH803
C	TRP105
C	PHE106
C	GLY149
C	GLY150
C	MET154
C	HIS161
C	FAD603

site_id	AC8
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 936 B 704

Chain	Residue
B	PRO68
B	TYR126
B	TYR128
B	PHE178
B	PHE232
B	PHE236
D	TRP105
D	PHE106
D	GLY149
D	GLY150
D	MET154
D	HIS161
D	FAD604

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	196
Details	Region: {"description":"Important for apoenzyme conformational stability","evidences":[{"source":"PubMed","id":"28291250","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	44
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_FI3
Number of Residues	8
Details	Binding site: {}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	4
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	12
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	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 1d4a

Chain	Residue	Details
A	TYR155
A	HIS161
A	GLY149

site_id	CSA2
Number of Residues	3
Details	Annotated By Reference To The Literature 1d4a

Chain	Residue	Details
B	TYR155
B	HIS161
B	GLY149

site_id	CSA3
Number of Residues	3
Details	Annotated By Reference To The Literature 1d4a

Chain	Residue	Details
C	TYR155
C	HIS161
C	GLY149

site_id	CSA4
Number of Residues	3
Details	Annotated By Reference To The Literature 1d4a

Chain	Residue	Details
D	TYR155
D	HIS161
D	GLY149

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

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)