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-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Ligand Info
Canonical SMILES CCC1=CC=CC(=C1NC(=O)C(C2=CN=CC=C2)N(C3=NNC(=C3)C(C)(C)C)C(=O)CC)C
InChI 1S/C26H33N5O2/c1-7-18-12-9-11-17(3)23(18)28-25(33)24(19-13-10-14-27-16-19)31(22(32)8-2)21-15-20(29-30-21)26(4,5)6/h9-16,24H,7-8H2,1-6H3,(H,28,33)(H,29,30)/t24-/m1/s1
InChIKey ATGHYXLOAJYKKJ-XMMPIXPASA-N
PubChem Compound ID 146673002
Drug Binding Sites of Target  Top
PDB ID: 5RH7      PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705)
Method X-ray diffraction Resolution 1.71 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
4.567
HIS41
3.173
MET49
2.856
TYR54
4.244
PHE140
3.243
LEU141
3.424
ASN142
2.924
GLY143
3.344
SER144
3.720
CYS145
1.812
Residue
Distance (Å)
HIS163
2.646
HIS164
3.447
MET165
3.478
GLU166
2.868
LEU167
4.094
PRO168
3.890
HIS172
4.279
ASP187
4.083
ARG188
3.750
GLN189
3.441
PDB ID: 7QT9      Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011584
Method X-ray diffraction Resolution 2.43 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)
THR26
4.978
LEU27
2.599
PRO39
4.824
HIS41
2.370
CYS44
3.718
MET49
2.118
PRO52
4.284
TYR54
3.201
PHE140
2.249
LEU141
3.486
ASN142
2.315
GLY143
2.056
SER144
3.246
CYS145
1.481
Residue
Distance (Å)
HIS163
1.293
HIS164
2.784
MET165
2.286
GLU166
2.188
LEU167
3.586
PRO168
2.559
GLY170
4.942
HIS172
3.157
VAL186
4.735
ASP187
2.795
ARG188
3.123
GLN189
1.980
THR190
4.321
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 Z4439011584 (Mpro-x2705)
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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