6LLC

Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	binding site for residue SO4 A 2303

Chain	Residue
A	ALA197
A	ARG200
A	LYS239

---

site_id	AC2
Number of Residues	3
Details	binding site for residue SO4 D 303

Chain	Residue
D	ALA197
D	ARG200
D	LYS239

---

site_id	AC3
Number of Residues	3
Details	binding site for residue SO4 F 2302

Chain	Residue
H	ALA197
H	ARG200
I	LYS239

---

site_id	AC4
Number of Residues	3
Details	binding site for residue SO4 J 303

Chain	Residue
G	LYS239
J	ALA197
J	ARG200

---

site_id	AC5
Number of Residues	7
Details	binding site for Di-peptide EHL B 2302 and MET B 131

Chain	Residue
B	THR127
B	ALA130
B	TYR132
B	ASP133
B	LYS134
B	GLY135
B	PHE178

---

site_id	AC6
Number of Residues	5
Details	binding site for Di-peptide EHL D 301 and MET D 131

Chain	Residue
D	THR127
D	ALA130
D	TYR132
D	ASP133
D	LYS134

---

site_id	AC7
Number of Residues	5
Details	binding site for Di-peptide EHL D 301 and MET D 131

Chain	Residue
D	THR127
D	ALA130
D	TYR132
D	ASP133
D	LYS134

---

site_id	AC8
Number of Residues	15
Details	binding site for Di-peptide EHL E 2302 and MET C 131

Chain	Residue
C	THR127
C	ALA130
C	TYR132
C	ASP133
C	LYS134
C	GLY135
C	ILE160
C	PHE178
C	HOH2401
E	THR127
E	TYR128
E	ALA130
E	TYR132
E	ASP133
E	LYS134

---

site_id	AC9
Number of Residues	15
Details	binding site for Di-peptide EHL E 2302 and MET C 131

Chain	Residue
C	THR127
C	ALA130
C	TYR132
C	ASP133
C	LYS134
C	GLY135
C	ILE160
C	PHE178
C	HOH2401
E	THR127
E	TYR128
E	ALA130
E	TYR132
E	ASP133
E	LYS134

---

site_id	AD1
Number of Residues	6
Details	binding site for Di-peptide EHL H 301 and TYR H 128

Chain	Residue
H	THR127
H	ALA129
H	ALA130
H	MET131
H	PHE232
H	PHE236

---

site_id	AD2
Number of Residues	7
Details	binding site for Di-peptide EHL J 301 and MET J 131

Chain	Residue
J	THR127
J	ALA130
J	TYR132
J	ASP133
J	LYS134
J	GLY135
J	PHE178

---

site_id	AD3
Number of Residues	7
Details	binding site for Di-peptide EHL L 301 and MET L 131

Chain	Residue
K	ILE160
L	THR127
L	ALA130
L	TYR132
L	ASP133
L	LYS134
L	PHE178

---

site_id	AD4
Number of Residues	7
Details	binding site for Di-peptide EHL L 301 and MET L 131

Chain	Residue
K	ILE160
L	THR127
L	ALA130
L	TYR132
L	ASP133
L	LYS134
L	PHE178

---

site_id	AD5
Number of Residues	5
Details	binding site for Di-peptide EHL L 301 and TYR L 128

Chain	Residue
L	THR127
L	ALA129
L	ALA130
L	PHE232
L	PHE236

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	98
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	132
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	24
Details	Binding site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	12
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	36
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	MCSA10
Number of Residues	3
Details	M-CSA 3

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

---

site_id	MCSA11
Number of Residues	3
Details	M-CSA 3

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

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site_id	MCSA12
Number of Residues	3
Details	M-CSA 3

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

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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

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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

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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

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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

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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

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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

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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

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site_id	MCSA9
Number of Residues	3
Details	M-CSA 3

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

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