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 (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide Ligand Info
Drug Binding Sites of Target  Top
PDB ID: 7SET      SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000
Method X-ray diffraction Resolution 1.70 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

SGVTFQ
Residue
Distance (Å)
THR26
4.275
LEU27
4.421
HIS41
2.581
MET49
3.783
TYR54
3.676
PHE140
3.320
LEU141
3.785
ASN142
3.475
GLY143
2.805
SER144
3.042
CYS145
1.754
HIS163
2.742
HIS164
2.868
Residue
Distance (Å)
MET165
3.271
GLU166
2.846
LEU167
3.354
PRO168
3.847
HIS172
3.805
VAL186
4.879
ASP187
3.696
ARG188
3.796
GLN189
3.361
THR190
3.192
ALA191
4.334
GLN192
3.520
PDB ID: 7S6X      Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
SGFRKMAFPS
10
GKVEGCMVQV
20
TCGTTTLNGL
30
WLDDVVYCPR
40
HVICNPNYED
56

LLIRKSNHNF
66
LVQAGNVQLR
76
VIGHSMQNCV
86
LKLKVDTANP
96
KTPKYKFVRI
106

QPGQTFSVLA
116
CYNGSPSGVY
126
QCAMRPNFTI
136
KGSFLNGSCG
146
SVGFNIDYDC
156

VSFCYMHHME
166
LPTGVHAGTD
176
LAGNFYGPFV
186
DRQTAQAAGT
196
DTTITVNVLA
206

WLYAAVINGD
216
RWFLNRFTTT
226
LNDFNLVAMK
236
YNYEPLTQDH
246
VDILGPLSAQ
256

TGIAVLDMCA
266
SLKELLQNGM
276
NGRTILGSAL
286
LEDEFTPFDV
296
VRQCSGVTFQ
306
Residue
Distance (Å)
THR25
4.952
THR26
4.038
LEU27
4.260
HIS41
2.451
TYR54
3.972
PHE140
3.464
LEU141
4.124
ASN142
3.312
GLY143
2.787
SER144
2.908
CYS145
1.805
HIS163
2.579
Residue
Distance (Å)
HIS164
2.837
MET165
3.268
GLU166
2.894
LEU167
3.868
PRO168
3.693
HIS172
3.768
ASP187
3.707
ARG188
3.378
GLN189
2.420
THR190
3.232
GLN192
3.381
References  Top
REF 1 SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000
REF 2 A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur J Med Chem. 2022 Oct 5;240:114596.

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