Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4TYD

Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003724	molecular_function	RNA helicase activity
A	0006508	biological_process	proteolysis
A	0008233	molecular_function	peptidase activity
A	0008236	molecular_function	serine-type peptidase activity
A	0016787	molecular_function	hydrolase activity
A	0019028	cellular_component	viral capsid
A	0019062	biological_process	virion attachment to host cell
A	0019087	biological_process	symbiont-mediated transformation of host cell
A	0033644	cellular_component	host cell membrane
A	0043657	cellular_component	host cell
A	0044423	cellular_component	virion component
A	0046718	biological_process	symbiont entry into host cell
A	0046872	molecular_function	metal ion binding
A	0055036	cellular_component	virion membrane
B	0003724	molecular_function	RNA helicase activity
B	0006508	biological_process	proteolysis
B	0008233	molecular_function	peptidase activity
B	0008236	molecular_function	serine-type peptidase activity
B	0016787	molecular_function	hydrolase activity
B	0019028	cellular_component	viral capsid
B	0019062	biological_process	virion attachment to host cell
B	0019087	biological_process	symbiont-mediated transformation of host cell
B	0033644	cellular_component	host cell membrane
B	0043657	cellular_component	host cell
B	0044423	cellular_component	virion component
B	0046718	biological_process	symbiont entry into host cell
B	0046872	molecular_function	metal ion binding
B	0055036	cellular_component	virion membrane
C	0003724	molecular_function	RNA helicase activity
C	0006508	biological_process	proteolysis
C	0008233	molecular_function	peptidase activity
C	0008236	molecular_function	serine-type peptidase activity
C	0016787	molecular_function	hydrolase activity
C	0019028	cellular_component	viral capsid
C	0019062	biological_process	virion attachment to host cell
C	0019087	biological_process	symbiont-mediated transformation of host cell
C	0033644	cellular_component	host cell membrane
C	0043657	cellular_component	host cell
C	0044423	cellular_component	virion component
C	0046718	biological_process	symbiont entry into host cell
C	0046872	molecular_function	metal ion binding
C	0055036	cellular_component	virion membrane
D	0003724	molecular_function	RNA helicase activity
D	0006508	biological_process	proteolysis
D	0008233	molecular_function	peptidase activity
D	0008236	molecular_function	serine-type peptidase activity
D	0016787	molecular_function	hydrolase activity
D	0019028	cellular_component	viral capsid
D	0019062	biological_process	virion attachment to host cell
D	0019087	biological_process	symbiont-mediated transformation of host cell
D	0033644	cellular_component	host cell membrane
D	0043657	cellular_component	host cell
D	0044423	cellular_component	virion component
D	0046718	biological_process	symbiont entry into host cell
D	0046872	molecular_function	metal ion binding
D	0055036	cellular_component	virion membrane
E	0003724	molecular_function	RNA helicase activity
E	0006508	biological_process	proteolysis
E	0008233	molecular_function	peptidase activity
E	0008236	molecular_function	serine-type peptidase activity
E	0016787	molecular_function	hydrolase activity
E	0019028	cellular_component	viral capsid
E	0019062	biological_process	virion attachment to host cell
E	0019087	biological_process	symbiont-mediated transformation of host cell
E	0033644	cellular_component	host cell membrane
E	0043657	cellular_component	host cell
E	0044423	cellular_component	virion component
E	0046718	biological_process	symbiont entry into host cell
E	0046872	molecular_function	metal ion binding
E	0055036	cellular_component	virion membrane
F	0003724	molecular_function	RNA helicase activity
F	0006508	biological_process	proteolysis
F	0008233	molecular_function	peptidase activity
F	0008236	molecular_function	serine-type peptidase activity
F	0016787	molecular_function	hydrolase activity
F	0019028	cellular_component	viral capsid
F	0019062	biological_process	virion attachment to host cell
F	0019087	biological_process	symbiont-mediated transformation of host cell
F	0033644	cellular_component	host cell membrane
F	0043657	cellular_component	host cell
F	0044423	cellular_component	virion component
F	0046718	biological_process	symbiont entry into host cell
F	0046872	molecular_function	metal ion binding
F	0055036	cellular_component	virion membrane
G	0003724	molecular_function	RNA helicase activity
G	0006508	biological_process	proteolysis
G	0008233	molecular_function	peptidase activity
G	0008236	molecular_function	serine-type peptidase activity
G	0016787	molecular_function	hydrolase activity
G	0019028	cellular_component	viral capsid
G	0019062	biological_process	virion attachment to host cell
G	0019087	biological_process	symbiont-mediated transformation of host cell
G	0033644	cellular_component	host cell membrane
G	0043657	cellular_component	host cell
G	0044423	cellular_component	virion component
G	0046718	biological_process	symbiont entry into host cell
G	0046872	molecular_function	metal ion binding
G	0055036	cellular_component	virion membrane
H	0003724	molecular_function	RNA helicase activity
H	0006508	biological_process	proteolysis
H	0008233	molecular_function	peptidase activity
H	0008236	molecular_function	serine-type peptidase activity
H	0016787	molecular_function	hydrolase activity
H	0019028	cellular_component	viral capsid
H	0019062	biological_process	virion attachment to host cell
H	0019087	biological_process	symbiont-mediated transformation of host cell
H	0033644	cellular_component	host cell membrane
H	0043657	cellular_component	host cell
H	0044423	cellular_component	virion component
H	0046718	biological_process	symbiont entry into host cell
H	0046872	molecular_function	metal ion binding
H	0055036	cellular_component	virion membrane
J	0003724	molecular_function	RNA helicase activity
J	0006508	biological_process	proteolysis
J	0008233	molecular_function	peptidase activity
J	0008236	molecular_function	serine-type peptidase activity
J	0016787	molecular_function	hydrolase activity
J	0019028	cellular_component	viral capsid
J	0019062	biological_process	virion attachment to host cell
J	0019087	biological_process	symbiont-mediated transformation of host cell
J	0033644	cellular_component	host cell membrane
J	0043657	cellular_component	host cell
J	0044423	cellular_component	virion component
J	0046718	biological_process	symbiont entry into host cell
J	0046872	molecular_function	metal ion binding
J	0055036	cellular_component	virion membrane
K	0003724	molecular_function	RNA helicase activity
K	0006508	biological_process	proteolysis
K	0008233	molecular_function	peptidase activity
K	0008236	molecular_function	serine-type peptidase activity
K	0016787	molecular_function	hydrolase activity
K	0019028	cellular_component	viral capsid
K	0019062	biological_process	virion attachment to host cell
K	0019087	biological_process	symbiont-mediated transformation of host cell
K	0033644	cellular_component	host cell membrane
K	0043657	cellular_component	host cell
K	0044423	cellular_component	virion component
K	0046718	biological_process	symbiont entry into host cell
K	0046872	molecular_function	metal ion binding
K	0055036	cellular_component	virion membrane
L	0003724	molecular_function	RNA helicase activity
L	0006508	biological_process	proteolysis
L	0008233	molecular_function	peptidase activity
L	0008236	molecular_function	serine-type peptidase activity
L	0016787	molecular_function	hydrolase activity
L	0019028	cellular_component	viral capsid
L	0019062	biological_process	virion attachment to host cell
L	0019087	biological_process	symbiont-mediated transformation of host cell
L	0033644	cellular_component	host cell membrane
L	0043657	cellular_component	host cell
L	0044423	cellular_component	virion component
L	0046718	biological_process	symbiont entry into host cell
L	0046872	molecular_function	metal ion binding
L	0055036	cellular_component	virion membrane
M	0003724	molecular_function	RNA helicase activity
M	0006508	biological_process	proteolysis
M	0008233	molecular_function	peptidase activity
M	0008236	molecular_function	serine-type peptidase activity
M	0016787	molecular_function	hydrolase activity
M	0019028	cellular_component	viral capsid
M	0019062	biological_process	virion attachment to host cell
M	0019087	biological_process	symbiont-mediated transformation of host cell
M	0033644	cellular_component	host cell membrane
M	0043657	cellular_component	host cell
M	0044423	cellular_component	virion component
M	0046718	biological_process	symbiont entry into host cell
M	0046872	molecular_function	metal ion binding
M	0055036	cellular_component	virion membrane

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	binding site for residue ZN A 301

Chain	Residue
A	CYS97
A	CYS99
A	CYS145
A	HIS149

site_id	AC2
Number of Residues	22
Details	binding site for residue 3EO A 302

Chain	Residue
A	VAL78
A	ASP81
A	VAL132
A	LYS136
A	GLY137
A	SER138
A	SER139
A	PHE154
A	ARG155
A	ALA156
A	ALA157
A	ASP168
D	HIS110
D	PRO131
D	VAL132
D	SER133
D	TYR134
A	SER42
A	PHE43
A	TYR56
A	HIS57
A	GLY58

site_id	AC3
Number of Residues	2
Details	binding site for residue CL A 303

Chain	Residue
A	CYS159
A	GLY162

site_id	AC4
Number of Residues	5
Details	binding site for residue ZN B 301

Chain	Residue
B	CYS97
B	THR98
B	CYS99
B	CYS145
B	HIS149

site_id	AC5
Number of Residues	24
Details	binding site for residue 3EO B 302

Chain	Residue
B	GLN41
B	SER42
B	PHE43
B	TYR56
B	HIS57
B	VAL78
B	ASP81
B	VAL132
B	LEU135
B	LYS136
B	GLY137
B	SER138
B	SER139
B	PHE154
B	ARG155
B	ALA156
B	ALA157
B	CYS159
B	ASP168
E	HIS110
E	PRO131
E	VAL132
E	SER133
E	TYR134

site_id	AC6
Number of Residues	1
Details	binding site for residue CL B 303

Chain	Residue
J	GLU32

site_id	AC7
Number of Residues	3
Details	binding site for residue ZN C 301

Chain	Residue
C	CYS97
C	CYS99
C	CYS145

site_id	AC8
Number of Residues	21
Details	binding site for residue 3EO C 302

Chain	Residue
B	PRO131
B	VAL132
B	SER133
C	GLN41
C	SER42
C	PHE43
C	TYR56
C	HIS57
C	GLY58
C	VAL78
C	ASP81
C	VAL132
C	LYS136
C	GLY137
C	SER139
C	PHE154
C	ARG155
C	ALA156
C	ALA157
C	CYS159
C	ASP168

site_id	AC9
Number of Residues	1
Details	binding site for residue CL C 303

Chain	Residue
C	SER133

site_id	AD1
Number of Residues	1
Details	binding site for residue CL C 304

Chain	Residue
C	ASP112

site_id	AD2
Number of Residues	5
Details	binding site for residue ZN D 301

Chain	Residue
D	CYS97
D	THR98
D	CYS99
D	CYS145
D	HIS149

site_id	AD3
Number of Residues	19
Details	binding site for residue 3EO D 302

Chain	Residue
D	PHE154
D	ARG155
D	ALA156
D	ALA157
D	ASP168
F	HIS110
F	VAL132
F	SER133
F	TYR134
D	GLN41
D	SER42
D	PHE43
D	HIS57
D	GLY58
D	ASP81
D	VAL132
D	LYS136
D	GLY137
D	SER139

site_id	AD4
Number of Residues	3
Details	binding site for residue ZN E 301

Chain	Residue
E	CYS97
E	CYS99
E	CYS145

site_id	AD5
Number of Residues	24
Details	binding site for residue 3EO E 302

Chain	Residue
C	HIS110
C	PRO131
C	VAL132
C	SER133
C	TYR134
E	GLN41
E	PHE43
E	TYR56
E	HIS57
E	VAL78
E	ASP79
E	ASP81
E	VAL132
E	LEU135
E	LYS136
E	GLY137
E	SER138
E	SER139
E	PHE154
E	ARG155
E	ALA156
E	ALA157
E	CYS159
E	ASP168

site_id	AD6
Number of Residues	1
Details	binding site for residue CL E 304

Chain	Residue
E	ASP112

site_id	AD7
Number of Residues	5
Details	binding site for residue ZN F 301

Chain	Residue
F	CYS97
F	THR98
F	CYS99
F	CYS145
F	HIS149

site_id	AD8
Number of Residues	19
Details	binding site for residue 3EO F 302

Chain	Residue
A	PRO131
A	VAL132
A	SER133
A	TYR134
F	PHE43
F	TYR56
F	HIS57
F	GLY58
F	VAL78
F	ASP81
F	LYS136
F	GLY137
F	SER138
F	SER139
F	PHE154
F	ARG155
F	ALA156
F	ALA157
F	ASP168

site_id	AD9
Number of Residues	3
Details	binding site for residue CL F 303

Chain	Residue
F	GLY12
F	LEU14
F	GLY15

site_id	AE1
Number of Residues	1
Details	binding site for residue CL F 304

Chain	Residue
F	ASP112

site_id	AE2
Number of Residues	3
Details	binding site for residue ZN G 301

Chain	Residue
G	CYS97
G	CYS99
G	CYS145

site_id	AE3
Number of Residues	23
Details	binding site for residue 3EO G 302

Chain	Residue
G	TYR56
G	HIS57
G	VAL78
G	ASP79
G	ASP81
G	VAL132
G	LEU135
G	LYS136
G	GLY137
G	SER138
G	SER139
G	PHE154
G	ARG155
G	ALA156
G	ALA157
G	CYS159
G	ASP168
M	HIS110
M	PRO131
M	VAL132
M	SER133
M	TYR134
M	GLY162

site_id	AE4
Number of Residues	4
Details	binding site for residue ZN H 301

Chain	Residue
H	CYS97
H	THR98
H	CYS99
H	CYS145

site_id	AE5
Number of Residues	22
Details	binding site for residue 3EO H 302

Chain	Residue
G	PRO131
G	VAL132
G	SER133
G	TYR134
H	GLN41
H	SER42
H	PHE43
H	TYR56
H	HIS57
H	VAL78
H	ASP81
H	VAL132
H	LEU135
H	LYS136
H	GLY137
H	SER138
H	SER139
H	PHE154
H	ARG155
H	ALA156
H	ALA157
H	CYS159

site_id	AE6
Number of Residues	1
Details	binding site for residue CL H 303

Chain	Residue
H	LYS136

site_id	AE7
Number of Residues	5
Details	binding site for residue ZN J 301

Chain	Residue
J	CYS97
J	THR98
J	CYS99
J	CYS145
J	HIS149

site_id	AE8
Number of Residues	22
Details	binding site for residue 3EO J 302

Chain	Residue
J	GLN41
J	SER42
J	PHE43
J	TYR56
J	HIS57
J	GLY58
J	VAL78
J	ASP79
J	ASP81
J	VAL132
J	LYS136
J	GLY137
J	SER139
J	PHE154
J	ARG155
J	ALA156
J	ALA157
J	CYS159
L	PRO131
L	VAL132
L	SER133
L	TYR134

site_id	AE9
Number of Residues	3
Details	binding site for residue ZN K 301

Chain	Residue
K	CYS97
K	CYS99
K	CYS145

site_id	AF1
Number of Residues	22
Details	binding site for residue 3EO K 302

Chain	Residue
J	PRO131
J	VAL132
J	SER133
J	TYR134
K	SER42
K	PHE43
K	TYR56
K	HIS57
K	GLY58
K	VAL78
K	ASP81
K	VAL132
K	LEU135
K	LYS136
K	GLY137
K	SER139
K	PHE154
K	ARG155
K	ALA156
K	ALA157
K	CYS159
K	ASP168

site_id	AF2
Number of Residues	4
Details	binding site for residue ZN L 301

Chain	Residue
L	CYS97
L	THR98
L	CYS99
L	CYS145

site_id	AF3
Number of Residues	22
Details	binding site for residue 3EO L 302

Chain	Residue
K	PRO131
K	VAL132
K	SER133
K	TYR134
L	GLN41
L	SER42
L	PHE43
L	TYR56
L	HIS57
L	GLY58
L	ASP81
L	VAL132
L	LYS136
L	GLY137
L	SER138
L	SER139
L	PHE154
L	ARG155
L	ALA156
L	ALA157
L	CYS159
L	ASP168

site_id	AF4
Number of Residues	4
Details	binding site for residue ZN M 301

Chain	Residue
M	CYS97
M	THR98
M	CYS99
M	CYS145

site_id	AF5
Number of Residues	24
Details	binding site for residue 3EO M 302

Chain	Residue
H	PRO131
H	VAL132
H	SER133
H	TYR134
M	GLN41
M	SER42
M	PHE43
M	TYR56
M	HIS57
M	GLY58
M	VAL78
M	ASP81
M	VAL132
M	LEU135
M	LYS136
M	GLY137
M	SER138
M	SER139
M	PHE154
M	ARG155
M	ALA156
M	ALA157
M	CYS159
M	ASP168

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