6L3X

Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004176	molecular_function	ATP-dependent peptidase activity
A	0004252	molecular_function	serine-type endopeptidase activity
A	0005737	cellular_component	cytoplasm
A	0006508	biological_process	proteolysis
A	0008236	molecular_function	serine-type peptidase activity
B	0004176	molecular_function	ATP-dependent peptidase activity
B	0004252	molecular_function	serine-type endopeptidase activity
B	0005737	cellular_component	cytoplasm
B	0006508	biological_process	proteolysis
B	0008236	molecular_function	serine-type peptidase activity
C	0004176	molecular_function	ATP-dependent peptidase activity
C	0004252	molecular_function	serine-type endopeptidase activity
C	0005737	cellular_component	cytoplasm
C	0006508	biological_process	proteolysis
C	0008236	molecular_function	serine-type peptidase activity
D	0004176	molecular_function	ATP-dependent peptidase activity
D	0004252	molecular_function	serine-type endopeptidase activity
D	0005737	cellular_component	cytoplasm
D	0006508	biological_process	proteolysis
D	0008236	molecular_function	serine-type peptidase activity
E	0004176	molecular_function	ATP-dependent peptidase activity
E	0004252	molecular_function	serine-type endopeptidase activity
E	0005737	cellular_component	cytoplasm
E	0006508	biological_process	proteolysis
E	0008236	molecular_function	serine-type peptidase activity
F	0004176	molecular_function	ATP-dependent peptidase activity
F	0004252	molecular_function	serine-type endopeptidase activity
F	0005737	cellular_component	cytoplasm
F	0006508	biological_process	proteolysis
F	0008236	molecular_function	serine-type peptidase activity
G	0004176	molecular_function	ATP-dependent peptidase activity
G	0004252	molecular_function	serine-type endopeptidase activity
G	0005737	cellular_component	cytoplasm
G	0006508	biological_process	proteolysis
G	0008236	molecular_function	serine-type peptidase activity
H	0004176	molecular_function	ATP-dependent peptidase activity
H	0004252	molecular_function	serine-type endopeptidase activity
H	0005737	cellular_component	cytoplasm
H	0006508	biological_process	proteolysis
H	0008236	molecular_function	serine-type peptidase activity
I	0004176	molecular_function	ATP-dependent peptidase activity
I	0004252	molecular_function	serine-type endopeptidase activity
I	0005737	cellular_component	cytoplasm
I	0006508	biological_process	proteolysis
I	0008236	molecular_function	serine-type peptidase activity
J	0004176	molecular_function	ATP-dependent peptidase activity
J	0004252	molecular_function	serine-type endopeptidase activity
J	0005737	cellular_component	cytoplasm
J	0006508	biological_process	proteolysis
J	0008236	molecular_function	serine-type peptidase activity
K	0004176	molecular_function	ATP-dependent peptidase activity
K	0004252	molecular_function	serine-type endopeptidase activity
K	0005737	cellular_component	cytoplasm
K	0006508	biological_process	proteolysis
K	0008236	molecular_function	serine-type peptidase activity
L	0004176	molecular_function	ATP-dependent peptidase activity
L	0004252	molecular_function	serine-type endopeptidase activity
L	0005737	cellular_component	cytoplasm
L	0006508	biological_process	proteolysis
L	0008236	molecular_function	serine-type peptidase activity
M	0004176	molecular_function	ATP-dependent peptidase activity
M	0004252	molecular_function	serine-type endopeptidase activity
M	0005737	cellular_component	cytoplasm
M	0006508	biological_process	proteolysis
M	0008236	molecular_function	serine-type peptidase activity
N	0004176	molecular_function	ATP-dependent peptidase activity
N	0004252	molecular_function	serine-type endopeptidase activity
N	0005737	cellular_component	cytoplasm
N	0006508	biological_process	proteolysis
N	0008236	molecular_function	serine-type peptidase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	10
Details	binding site for residue E4U A 201

Chain	Residue
A	GLY68
A	HOH303
A	GLY69
A	SER70
A	VAL71
A	SER98
A	MET99
A	HIS123
A	PRO125
A	LEU126

---

site_id	AC2
Number of Residues	10
Details	binding site for residue E4U B 201

Chain	Residue
B	GLY68
B	GLY69
B	SER70
B	VAL71
B	SER98
B	MET99
B	HIS123
B	GLN124
B	PRO125
B	LEU126

---

site_id	AC3
Number of Residues	11
Details	binding site for residue E4U C 201

Chain	Residue
C	GLY68
C	GLY69
C	SER70
C	VAL71
C	SER98
C	MET99
C	HIS123
C	PRO125
C	LEU126
C	GLY127
C	HOH304

---

site_id	AC4
Number of Residues	11
Details	binding site for residue E4U D 201

Chain	Residue
D	GLY68
D	GLY69
D	SER70
D	VAL71
D	SER98
D	MET99
D	HIS123
D	PRO125
D	LEU126
D	GLY127
D	GLY128

---

site_id	AC5
Number of Residues	12
Details	binding site for residue E4U E 201

Chain	Residue
E	GLY68
E	GLY69
E	SER70
E	VAL71
E	SER98
E	MET99
E	HIS123
E	GLN124
E	PRO125
E	LEU126
E	GLY127
E	HOH301

---

site_id	AC6
Number of Residues	10
Details	binding site for residue E4U F 201

Chain	Residue
F	GLY68
F	GLY69
F	SER70
F	VAL71
F	SER98
F	MET99
F	HIS123
F	PRO125
F	LEU126
F	GLY127

---

site_id	AC7
Number of Residues	11
Details	binding site for residue E4U G 201

Chain	Residue
G	GLY68
G	GLY69
G	SER70
G	VAL71
G	SER98
G	MET99
G	HIS123
G	PRO125
G	LEU126
G	GLY127
G	HOH301

---

site_id	AC8
Number of Residues	11
Details	binding site for residue E4U H 201

Chain	Residue
H	GLY68
H	GLY69
H	SER70
H	VAL71
H	SER98
H	MET99
H	HIS123
H	PRO125
H	LEU126
H	GLY127
H	HOH303

---

site_id	AC9
Number of Residues	12
Details	binding site for residue E4U I 201

Chain	Residue
I	GLY68
I	GLY69
I	SER70
I	VAL71
I	SER98
I	MET99
I	HIS123
I	GLN124
I	PRO125
I	LEU126
I	GLY127
I	HOH304

---

site_id	AD1
Number of Residues	10
Details	binding site for residue E4U J 201

Chain	Residue
J	GLY69
J	SER70
J	VAL71
J	SER98
J	MET99
J	HIS123
J	GLN124
J	PRO125
J	LEU126
J	GLY68

---

site_id	AD2
Number of Residues	12
Details	binding site for residue E4U K 201

Chain	Residue
K	GLY68
K	GLY69
K	SER70
K	VAL71
K	SER98
K	MET99
K	HIS123
K	GLN124
K	PRO125
K	LEU126
K	GLY127
K	HOH306

---

site_id	AD3
Number of Residues	12
Details	binding site for residue E4U L 201

Chain	Residue
L	GLY68
L	GLY69
L	SER70
L	VAL71
L	SER98
L	MET99
L	HIS123
L	GLN124
L	PRO125
L	LEU126
L	HOH302
L	HOH305

---

site_id	AD4
Number of Residues	10
Details	binding site for residue E4U M 201

Chain	Residue
M	GLY68
M	GLY69
M	SER70
M	VAL71
M	SER98
M	MET99
M	HIS123
M	PRO125
M	LEU126
M	GLY127

---

site_id	AD5
Number of Residues	11
Details	binding site for residue E4U N 201

Chain	Residue
N	GLY68
N	GLY69
N	SER70
N	VAL71
N	SER98
N	MET99
N	HIS123
N	GLN124
N	PRO125
N	LEU126
N	GLY127

---

Functional Information from PROSITE/UniProt

site_id	PS00381
Number of Residues	12
Details	CLP_PROTEASE_SER Endopeptidase Clp serine active site. TicIGmAASMGS

Chain	Residue	Details
A	THR90-SER101

---

site_id	PS00382
Number of Residues	14
Details	CLP_PROTEASE_HIS Endopeptidase Clp histidine active site. RfalPnaeVMIHQP

Chain	Residue	Details
A	ARG112-PRO125

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	14
Details	ACT_SITE: Nucleophile => ECO:0000255|HAMAP-Rule:MF_00444

Chain	Residue	Details
A	SER98
J	SER98
K	SER98
L	SER98
M	SER98
N	SER98
B	SER98
C	SER98
D	SER98
E	SER98
F	SER98
G	SER98
H	SER98
I	SER98

---

site_id	SWS_FT_FI2
Number of Residues	14
Details	ACT_SITE: ACT_SITE => ECO:0000255|HAMAP-Rule:MF_00444

Chain	Residue	Details
A	HIS123
J	HIS123
K	HIS123
L	HIS123
M	HIS123
N	HIS123
B	HIS123
C	HIS123
D	HIS123
E	HIS123
F	HIS123
G	HIS123
H	HIS123
I	HIS123

---