Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

1P9U

Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0008233	molecular_function	peptidase activity
A	0019082	biological_process	viral protein processing
B	0008233	molecular_function	peptidase activity
B	0019082	biological_process	viral protein processing
C	0008233	molecular_function	peptidase activity
C	0019082	biological_process	viral protein processing
D	0008233	molecular_function	peptidase activity
D	0019082	biological_process	viral protein processing
E	0008233	molecular_function	peptidase activity
E	0019082	biological_process	viral protein processing
F	0008233	molecular_function	peptidase activity
F	0019082	biological_process	viral protein processing

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 C 2001

Chain	Residue
C	THR239
C	GLU240
F	ARG80

site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 C 2002

Chain	Residue
C	ARG130
C	ASN196
C	HOH2130

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 2003

Chain	Residue
A	GLY194
A	HOH2054
A	ASN168
A	LEU192
A	GLU193

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 2004

Chain	Residue
A	ARG130
A	LYS136
A	HOH2051

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 C 2005

Chain	Residue
C	ASN168
C	LEU192
C	GLU193
C	GLY194
C	HOH2093

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 B 2006

Chain	Residue
B	ASN168
B	LEU192
B	GLU193
B	GLY194
B	HOH2154

site_id	AC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 E 2007

Chain	Residue
B	HOH2172
E	ASN168
E	LEU192
E	GLU193
E	GLY194
E	HOH2107
E	HOH2158

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 D 2008

Chain	Residue
D	ARG130
D	ASN196
D	HOH2097

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 E 2009

Chain	Residue
E	ARG130
E	ASN196
E	HOH2112
E	HOH2185
E	HOH2211

site_id	BC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 F 2010

Chain	Residue
F	ASN168
F	LEU192
F	GLU193
F	GLY194

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 2011

Chain	Residue
A	GLY214
A	GLU215
A	ARG216
A	TRP217

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 D 2012

Chain	Residue
D	ASN168
D	LEU192
D	GLU193
D	GLY194
D	HOH2043
D	HOH2157

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 E 2013

Chain	Residue
E	ARG275
E	THR276
E	HOH2106
E	HOH2141

site_id	BC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 D 2015

Chain	Residue
D	GLY214
D	ARG216
D	TRP217
D	ARG275
D	HOH2040
D	HOH2169

site_id	BC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 D 2016

Chain	Residue
D	ARG275
D	THR276

site_id	BC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 E 2017

Chain	Residue
E	ARG61
E	LEU62
E	HIS63
E	HOH2170

site_id	BC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 E 2018

Chain	Residue
E	GLY122
E	SER123
F	ARG294

site_id	BC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 B 2019

Chain	Residue
B	ILE37
B	PHE102

site_id	CC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 D 2020

Chain	Residue
C	MET6
C	ARG294
D	ALA115
D	SER123
D	HOH2067

site_id	CC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 2021

Chain	Residue
A	LYS103
A	SER104

site_id	CC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 C 2022

Chain	Residue
C	GLY214
C	ARG216
C	TRP217
C	ARG275
C	HOH2089

site_id	CC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 F 2023

Chain	Residue
F	ARG61
F	LEU62
F	HIS63

site_id	CC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 F 2024

Chain	Residue
F	ARG130
F	LYS136
F	ASN196
F	HOH2077

site_id	CC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 2025

Chain	Residue
A	ARG19
A	SER21
A	VAL26
A	SER66

site_id	CC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MRD A 1001

Chain	Residue
A	GLN187
A	PRO188
A	HIS41
A	HIS163

site_id	CC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MRD C 1002

Chain	Residue
C	HIS41
C	ILE51
C	HIS163
C	LEU164
C	HOH2128

site_id	CC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MRD D 1003

Chain	Residue
D	HIS41
D	THR47
D	HIS163
D	GLN187
D	PRO188

site_id	DC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MRD E 1004

Chain	Residue
E	THR47
E	HIS163
E	LEU164
E	PRO188

site_id	DC2
Number of Residues	17
Details	BINDING SITE FOR CHAIN H OF PHQ-VNSTLQ-CHLOROMETHYLKETONE INHIBITOR

Chain	Residue
F	HIS41
F	THR47
F	ILE51
F	PHE139
F	CYS144
F	HIS162
F	HIS163
F	LEU164
F	GLU165
F	LEU166
F	GLY167
F	ASP186
F	GLN187
F	PRO188
F	SER189
F	MET190
F	GLN191

site_id	DC3
Number of Residues	17
Details	BINDING SITE FOR CHAIN G OF PHQ-VNSTLQ-CHLOROMETHYLKETONE INHIBITOR

Chain	Residue
B	HIS41
B	ILE51
B	PHE139
B	ILE140
B	CYS144
B	HIS162
B	HIS163
B	LEU164
B	GLU165
B	LEU166
B	GLY167
B	ASP186
B	GLN187
B	PRO188
B	SER189
B	MET190
B	GLN191

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	24
Details	BINDING: BINDING => ECO:0000255\|PROSITE-ProRule:PRU01333

Chain	Residue	Details
A	GLU240
C	SER242
C	GLU259
C	LYS260
D	GLU240
D	SER242
D	GLU259
D	LYS260
E	GLU240
E	SER242
E	GLU259
A	SER242
E	LYS260
F	GLU240
F	SER242
F	GLU259
F	LYS260
A	GLU259
A	LYS260
B	GLU240
B	SER242
B	GLU259
B	LYS260
C	GLU240

site_id	SWS_FT_FI2
Number of Residues	6
Details	SITE: Cleavage; by PL1-PRO => ECO:0000250

Chain	Residue	Details
A	SER110
B	SER110
C	SER110
D	SER110
E	SER110
F	SER110

site_id	SWS_FT_FI3
Number of Residues	12
Details	ACT_SITE: For 3CL-PRO activity => ECO:0000255\|PROSITE-ProRule:PRU00772

Chain	Residue	Details
A	HIS41
E	CYS144
F	HIS41
F	CYS144
A	CYS144
B	HIS41
B	CYS144
C	HIS41
C	CYS144
D	HIS41
D	CYS144
E	HIS41

site_id	SWS_FT_FI4
Number of Residues	6
Details	SITE: Cleavage; by 3CL-PRO => ECO:0000250

Chain	Residue	Details
A	GLN302
B	GLN302
C	GLN302
D	GLN302
E	GLN302
F	GLN302

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 2bx4

Chain	Residue	Details
A	CYS144
A	HIS41

site_id	CSA2
Number of Residues	2
Details	Annotated By Reference To The Literature 2bx4

Chain	Residue	Details
B	CYS144
B	HIS41

site_id	CSA3
Number of Residues	2
Details	Annotated By Reference To The Literature 2bx4

Chain	Residue	Details
C	CYS144
C	HIS41

site_id	CSA4
Number of Residues	2
Details	Annotated By Reference To The Literature 2bx4

Chain	Residue	Details
D	CYS144
D	HIS41

site_id	CSA5
Number of Residues	2
Details	Annotated By Reference To The Literature 2bx4

Chain	Residue	Details
E	CYS144
E	HIS41

site_id	CSA6
Number of Residues	2
Details	Annotated By Reference To The Literature 2bx4

Chain	Residue	Details
F	CYS144
F	HIS41

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)