1KBO

Complex of Human recombinant NAD(P)H:Quinone Oxide reductase type 1 with 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione (ES1340)

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	13
Details	BINDING SITE FOR RESIDUE 340 C 701

Chain	Residue
A	TRP105
C	TYR128
C	MET131
C	PHE178
C	PHE232
A	PHE106
A	GLY149
A	GLY150
A	MET154
A	HIS161
A	FAD601
C	PRO68
C	TYR126

---

site_id	AC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 340 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	PHE236

---

site_id	AC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 340 A 703

Chain	Residue
A	PRO68
A	TYR126
A	TYR128
A	PHE178
C	TRP105
C	GLY149
C	GLY150
C	HIS161
C	FAD603

---

site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 340 B 704

Chain	Residue
B	PRO68
B	TYR126
B	TYR128
B	MET131
B	PHE178
D	TRP105
D	GLY149
D	MET154
D	HIS161
D	FAD604

---

site_id	AC5
Number of Residues	25
Details	BINDING SITE FOR RESIDUE FAD A 601

Chain	Residue
A	HIS11
A	THR15
A	SER16
A	PHE17
A	ASN18
A	ALA20
A	PRO102
A	LEU103
A	GLN104
A	TRP105
A	PHE106
A	THR147
A	THR148
A	GLY149
A	GLY150
A	TYR155
A	ILE192
A	ARG200
A	ILE201
A	LEU204
C	GLN66
C	TYR67
C	PRO68
C	GLU117
C	340701

---

site_id	AC6
Number of Residues	23
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	LEU204
D	GLN66
D	TYR67
D	PRO68
D	340702

---

site_id	AC7
Number of Residues	24
Details	BINDING SITE FOR RESIDUE FAD C 603

Chain	Residue
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
A	ILE50
A	GLN66
A	TYR67
A	GLU117
A	340703
C	HIS11
C	THR15
C	SER16

---

site_id	AC8
Number of Residues	25
Details	BINDING SITE FOR RESIDUE FAD D 604

Chain	Residue
B	ILE50
B	GLN66
B	TYR67
B	PRO68
B	340704
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
D	GLY149
D	GLY150
D	TYR155
D	ILE192
D	ARG200
D	LEU204
D	HOH727

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	28
Details	BINDING: BINDING => ECO:0000269|PubMed:10543876, ECO:0000269|PubMed:10706635, ECO:0000269|PubMed:11735396

Chain	Residue	Details
A	HIS11
B	GLN66
B	LEU103
B	THR147
B	TYR155
B	ARG200
C	HIS11
C	PHE17
C	GLN66
C	LEU103
C	THR147
A	PHE17
C	TYR155
C	ARG200
D	HIS11
D	PHE17
D	GLN66
D	LEU103
D	THR147
D	TYR155
D	ARG200
A	GLN66
A	LEU103
A	THR147
A	TYR155
A	ARG200
B	HIS11
B	PHE17

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING:

Chain	Residue	Details
A	ALA125
B	ALA125
C	ALA125
D	ALA125

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163

Chain	Residue	Details
A	SER81
B	SER81
C	SER81
D	SER81

---

site_id	SWS_FT_FI4
Number of Residues	12
Details	CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2) => ECO:0007744|PubMed:28112733

Chain	Residue	Details
A	LYS249
D	LYS249
D	LYS250
A	LYS250
B	LYS249
B	LYS250
C	LYS249
C	LYS250

---

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

---