Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

6L40

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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
A	0008236	molecular_function	serine-type peptidase activity
A	0009368	cellular_component	endopeptidase Clp complex
A	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
B	0008236	molecular_function	serine-type peptidase activity
B	0009368	cellular_component	endopeptidase Clp complex
B	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
C	0008236	molecular_function	serine-type peptidase activity
C	0009368	cellular_component	endopeptidase Clp complex
C	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
D	0008236	molecular_function	serine-type peptidase activity
D	0009368	cellular_component	endopeptidase Clp complex
D	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
E	0008236	molecular_function	serine-type peptidase activity
E	0009368	cellular_component	endopeptidase Clp complex
E	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
F	0008236	molecular_function	serine-type peptidase activity
F	0009368	cellular_component	endopeptidase Clp complex
F	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
G	0008236	molecular_function	serine-type peptidase activity
G	0009368	cellular_component	endopeptidase Clp complex
G	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
H	0008236	molecular_function	serine-type peptidase activity
H	0009368	cellular_component	endopeptidase Clp complex
H	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
I	0008236	molecular_function	serine-type peptidase activity
I	0009368	cellular_component	endopeptidase Clp complex
I	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
J	0008236	molecular_function	serine-type peptidase activity
J	0009368	cellular_component	endopeptidase Clp complex
J	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
K	0008236	molecular_function	serine-type peptidase activity
K	0009368	cellular_component	endopeptidase Clp complex
K	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
L	0008236	molecular_function	serine-type peptidase activity
L	0009368	cellular_component	endopeptidase Clp complex
L	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
M	0008236	molecular_function	serine-type peptidase activity
M	0009368	cellular_component	endopeptidase Clp complex
M	0051117	molecular_function	ATPase binding
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	0006515	biological_process	protein quality control for misfolded or incompletely synthesized proteins
N	0008236	molecular_function	serine-type peptidase activity
N	0009368	cellular_component	endopeptidase Clp complex
N	0051117	molecular_function	ATPase binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	10
Details	binding site for residue FN3 E 201

Chain	Residue
E	GLY68
E	HOH323
E	GLY69
E	VAL71
E	SER98
E	MET99
E	HIS123
E	PRO125
E	LEU126
E	HIS142

site_id	AC2
Number of Residues	14
Details	binding site for residue FN3 A 201

Chain	Residue
A	GLY68
A	GLY69
A	SER70
A	VAL71
A	SER98
A	MET99
A	HIS123
A	GLN124
A	PRO125
A	LEU126
A	HIS142
A	THR146
A	HOH327
A	HOH336

site_id	AC3
Number of Residues	11
Details	binding site for residue FN3 B 201

Chain	Residue
B	GLY68
B	GLY69
B	VAL71
B	SER98
B	MET99
B	HIS123
B	PRO125
B	LEU126
B	ILE143
B	LEU150
B	HOH322

site_id	AC4
Number of Residues	12
Details	binding site for residue FN3 C 201

Chain	Residue
C	GLY68
C	GLY69
C	SER70
C	VAL71
C	SER98
C	MET99
C	HIS123
C	GLN124
C	PRO125
C	LEU126
C	HIS142
C	HOH324

site_id	AC5
Number of Residues	11
Details	binding site for residue FN3 D 201

Chain	Residue
D	GLY69
D	VAL71
D	SER98
D	MET99
D	HIS123
D	GLN124
D	PRO125
D	LEU126
D	HIS142
D	ILE143
D	HOH325

site_id	AC6
Number of Residues	12
Details	binding site for residue FN3 F 201

Chain	Residue
F	GLY68
F	GLY69
F	SER70
F	VAL71
F	SER98
F	MET99
F	HIS123
F	GLN124
F	PRO125
F	LEU126
F	ILE143
F	HOH312

site_id	AC7
Number of Residues	12
Details	binding site for residue FN3 G 201

Chain	Residue
G	GLY68
G	GLY69
G	VAL71
G	SER98
G	MET99
G	HIS123
G	GLN124
G	PRO125
G	LEU126
G	HIS142
G	ILE143
G	HOH308

site_id	AC8
Number of Residues	13
Details	binding site for residue FN3 H 201

Chain	Residue
H	GLY68
H	GLY69
H	SER70
H	VAL71
H	SER98
H	MET99
H	HIS123
H	GLN124
H	PRO125
H	LEU126
H	HIS142
H	ILE143
H	HOH328

site_id	AC9
Number of Residues	11
Details	binding site for residue FN3 I 201

Chain	Residue
I	MET99
I	HIS123
I	GLN124
I	PRO125
I	LEU126
I	HIS142
I	HOH324
I	GLY68
I	GLY69
I	VAL71
I	SER98

site_id	AD1
Number of Residues	12
Details	binding site for residue FN3 J 201

Chain	Residue
J	GLY68
J	GLY69
J	SER70
J	VAL71
J	SER98
J	MET99
J	HIS123
J	GLN124
J	PRO125
J	LEU126
J	ILE143
J	HOH317

site_id	AD2
Number of Residues	12
Details	binding site for residue FN3 K 201

Chain	Residue
K	GLY68
K	GLY69
K	VAL71
K	SER98
K	MET99
K	HIS123
K	GLN124
K	PRO125
K	LEU126
K	HIS142
K	ILE143
K	HOH305

site_id	AD3
Number of Residues	10
Details	binding site for residue FN3 L 201

Chain	Residue
L	GLY68
L	GLY69
L	VAL71
L	SER98
L	MET99
L	HIS123
L	PRO125
L	LEU126
L	HOH301
L	HOH324

site_id	AD4
Number of Residues	12
Details	binding site for residue FN3 M 201

Chain	Residue
M	GLY68
M	GLY69
M	SER70
M	VAL71
M	SER98
M	MET99
M	HIS123
M	GLN124
M	PRO125
M	LEU126
M	HIS142
M	HOH326

site_id	AD5
Number of Residues	12
Details	binding site for residue FN3 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	ILE143
N	HOH315

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
E	THR90-SER101

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

Chain	Residue	Details
E	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
E	SER98
J	SER98
K	SER98
L	SER98
M	SER98
N	SER98
A	SER98
B	SER98
C	SER98
D	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
E	HIS123
J	HIS123
K	HIS123
L	HIS123
M	HIS123
N	HIS123
A	HIS123
B	HIS123
C	HIS123
D	HIS123
F	HIS123
G	HIS123
H	HIS123
I	HIS123

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