Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T88015 Target Info
Target Name COVID-19 3C-like protease (3CLpro)
Synonyms COVID-19 3CL-PRO; COVID-19 3CLp; COVID-19 nsp5
Gene Name COVID-19 rep
Biochemical Class Coronaviruses polyprotein 1ab family
UniProt ID
R1AB_SARS2 (3264 - 3569)
Ligand General Information  Top
Ligand Name N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Ligand Info
Canonical SMILES CCC(=O)N(C1=NOC(=C1)C(C)(C)C)C(C2=CN=CC=C2)C(=O)NC3=C(C=C(C=C3)OC)C
InChI 1S/C25H30N4O4/c1-7-22(30)29(21-14-20(33-28-21)25(3,4)5)23(17-9-8-12-26-15-17)24(31)27-19-11-10-18(32-6)13-16(19)2/h8-15,23H,7H2,1-6H3,(H,27,31)/t23-/m1/s1
InChIKey UCJCNZJAAQBBMU-HSZRJFAPSA-N
PubChem Compound ID 146673000
Drug Binding Sites of Target  Top
PDB ID: 5RH5      PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694)
Method X-ray diffraction Resolution 1.72 Å Mutation No [1]
PDB Sequence
SGFRKMAFPS
10
GKVEGCMVQV
20
TCGTTTLNGL
30
WLDDVVYCPR
40
HVICTSEDML
50

NPNYEDLLIR
60
KSNHNFLVQA
70
GNVQLRVIGH
80
SMQNCVLKLK
90
VDTANPKTPK
100

YKFVRIQPGQ
110
TFSVLACYNG
120
SPSGVYQCAM
130
RPNFTIKGSF
140
LNGSCGSVGF
150

NIDYDCVSFC
160
YMHHMELPTG
170
VHAGTDLEGN
180
FYGPFVDRQT
190
AQAAGTDTTI
200

TVNVLAWLYA
210
AVINGDRWFL
220
NRFTTTLNDF
230
NLVAMKYNYE
240
PLTQDHVDIL
250

GPLSAQTGIA
260
VLDMCASLKE
270
LLQNGMNGRT
280
ILGSALLEDE
290
FTPFDVVRQC
300

SGVT
Residue
Distance (Å)
LEU27
4.628
HIS41
3.217
MET49
2.921
TYR54
4.253
PHE140
3.083
LEU141
3.524
ASN142
3.046
GLY143
3.439
SER144
3.799
CYS145
1.775
HIS163
2.746
Residue
Distance (Å)
HIS164
3.495
MET165
3.383
GLU166
2.857
LEU167
4.050
PRO168
3.242
HIS172
4.293
ASP187
4.014
ARG188
3.627
GLN189
3.439
THR190
3.649
PDB ID: 7QT7      Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011520
Method X-ray diffraction Resolution 2.25 Å Mutation No [2]
PDB Sequence
SGFRKMAFPS
10
GKVEGCMVQV
20
TCGTTTLNGL
30
WLDDVVYCPR
40
HVICTSEDML
50

NPNYEDLLIR
60
KSNHNFLVQA
70
GNVQLRVIGH
80
SMQNCVLKLK
90
VDTANPKTPK
100

YKFVRIQPGQ
110
TFSVLACYNG
120
SPSGVYQCAM
130
RPNFTIKGSF
140
LNGSCGSVGF
150

NIDYDCVSFC
160
YMHHMELPTG
170
VHAGTDLEGN
180
FYGPFVDRQT
190
AQAAGTDTTI
200

TVNVLAWLYA
210
AVINGDRWFL
220
NRFTTTLNDF
230
NLVAMKYNYE
240
PLTQDHVDIL
250

GPLSAQTGIA
260
VLDMCASLKE
270
LLQNGMNGRT
280
ILGSALLEDE
290
FTPFDVVRQC
300

SGVT
Residue
Distance (Å)
LEU27
2.994
HIS41
2.415
CYS44
3.414
MET49
2.273
PRO52
4.547
TYR54
3.444
PHE140
2.081
LEU141
2.742
ASN142
2.404
GLY143
2.632
SER144
2.653
CYS145
1.293
HIS163
1.875
Residue
Distance (Å)
HIS164
2.583
MET165
2.143
GLU166
1.904
LEU167
4.273
PRO168
2.493
HIS172
3.413
PHE181
4.901
VAL186
4.959
ASP187
2.752
ARG188
3.176
GLN189
2.124
THR190
3.352
ALA191
3.564
References  Top
REF 1 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694)
REF 2 xia2.multiplex: a multi-crystal data-analysis pipeline. Acta Crystallogr D Struct Biol. 2022 Jun 1;78(Pt 6):752-769.

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