Target Binding Site Detail

Content Navigation (  All   None )                                      
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 Bound form; nirmatrelvir Ligand Info
Canonical SMILES CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C=N)C
InChI 1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h9,11-16,27H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
InChIKey WDVIRQQKRMIXGS-OJFNHCPVSA-N
PubChem Compound ID 156621364
Drug Binding Sites of Target  Top
PDB ID: 7RFW      Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Method X-ray diffraction Resolution 1.73 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)
LEU27
4.549
HIS41
2.799
MET49
2.797
PRO52
4.815
TYR54
3.216
PHE140
2.734
LEU141
2.849
ASN142
2.751
GLY143
2.974
SER144
3.506
CYS145
1.922
HIS163
2.794
HIS164
2.009
Residue
Distance (Å)
MET165
2.682
GLU166
1.924
LEU167
3.529
PRO168
3.324
HIS172
3.540
VAL186
4.001
ASP187
2.859
ARG188
2.656
GLN189
2.807
THR190
2.788
ALA191
4.739
GLN192
3.405
PDB ID: 8EYJ      Crystal Structure of uncleaved SARS-CoV-2 Main Protease C145S mutant in complex with Nirmatrelvir
Method X-ray diffraction Resolution 1.74 Å Mutation Yes [2]
PDB Sequence
QSGFRKMAFP
9
SGKVEGCMVQ
19
VTCGTTTLNG
29
LWLDDVVYCP
39
RHVICTSEDM
49

LNPNYEDLLI
59
RKSNHNFLVQ
69
AGNVQLRVIG
79
HSMQNCVLKL
89
KVDTANPKTP
99

KYKFVRIQPG
109
QTFSVLACYN
119
GSPSGVYQCA
129
MRPNFTIKGS
139
FLNGSSGSVG
149

FNIDYDCVSF
159
CYMHHMELPT
169
GVHAGTDLEG
179
NFYGPFVDRQ
189
TAQAAGTDTT
199

ITVNVLAWLY
209
AAVINGDRWF
219
LNRFTTTLND
229
FNLVAMKYNY
239
EPLTQDHVDI
249

LGPLSAQTGI
259
AVLDMCASLK
269
ELLQNGMNGR
279
TILGSALLED
289
EFTPFDVVRQ
299

CSG
Residue
Distance (Å)
THR26
4.716
LEU27
2.939
ASN28
4.751
HIS41
2.264
CYS44
4.270
MET49
2.398
PRO52
4.609
TYR54
3.416
PHE140
2.773
LEU141
3.015
ASN142
2.375
GLY143
2.971
SER144
2.791
SER145
1.349
GLY146
4.991
Residue
Distance (Å)
HIS163
1.796
HIS164
1.998
MET165
1.973
GLU166
2.018
LEU167
2.660
PRO168
2.628
HIS172
2.876
VAL186
4.212
ASP187
2.530
ARG188
2.965
GLN189
2.400
THR190
2.961
ALA191
4.766
GLN192
2.771
PDB ID: 8DZ9      Crystal Structure of SARS-CoV-2 Main protease G143S mutant in complex with Nirmatrelvir
Method X-ray diffraction Resolution 1.66 Å Mutation Yes [3]
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
LNSSCGSVGF
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

SG
Residue
Distance (Å)
THR26
4.878
LEU27
3.535
HIS41
2.482
CYS44
4.048
MET49
2.977
PRO52
4.533
TYR54
3.664
PHE140
2.469
LEU141
2.523
ASN142
2.369
SER143
2.514
SER144
2.845
CYS145
2.328
HIS163
1.788
Residue
Distance (Å)
HIS164
2.314
MET165
2.164
GLU166
1.958
LEU167
2.437
PRO168
3.471
HIS172
3.072
PHE181
4.436
VAL186
3.947
ASP187
2.333
ARG188
3.285
GLN189
2.007
THR190
2.997
ALA191
4.673
GLN192
2.915
PDB ID: 7RFS      Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Method X-ray diffraction Resolution 1.91 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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU27
4.223
HIS41
2.855
MET49
2.816
PRO52
4.933
TYR54
3.529
PHE140
2.782
LEU141
2.583
ASN142
2.993
GLY143
3.458
SER144
3.041
CYS145
1.804
HIS163
2.719
HIS164
1.936
Residue
Distance (Å)
MET165
2.815
GLU166
1.975
LEU167
3.773
PRO168
3.306
HIS172
3.451
VAL186
4.369
ASP187
3.244
ARG188
2.819
GLN189
2.832
THR190
2.745
ALA191
4.756
GLN192
3.377
PDB ID: 8DZA      Crystal Structure of SARS-CoV-2 Main protease A193T mutant in complex with Nirmatrelvir
Method X-ray diffraction Resolution 1.96 Å Mutation Yes [3]
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
AQTAGTDTTI
200

TVNVLAWLYA
210
AVINGDRWFL
220
NRFTTTLNDF
230
NLVAMKYNYE
240
PLTQDHVDIL
250

GPLSAQTGIA
260
VLDMCASLKE
270
LLQNGMNGRT
280
ILGSALLEDE
290
FTPFDVVRQC
300

S
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU27
3.644
HIS41
2.430
CYS44
4.112
MET49
2.846
PRO52
4.404
TYR54
3.468
PHE140
2.658
LEU141
3.111
ASN142
2.369
GLY143
2.457
SER144
2.831
CYS145
1.792
HIS163
1.733
HIS164
2.081
Residue
Distance (Å)
MET165
2.150
GLU166
2.049
LEU167
2.521
PRO168
2.807
HIS172
2.731
PHE181
4.816
VAL186
4.318
ASP187
2.646
ARG188
3.118
GLN189
2.030
THR190
3.006
ALA191
4.848
GLN192
2.865
PDB ID: 7SI9      Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332
Method X-ray diffraction Resolution 2.00 Å Mutation No [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS41
3.468
MET49
3.467
TYR54
4.399
PHE140
3.326
LEU141
3.996
ASN142
3.833
GLY143
3.647
SER144
3.935
CYS145
1.805
HIS163
2.628
HIS164
3.137
Residue
Distance (Å)
MET165
3.223
GLU166
2.801
LEU167
3.411
PRO168
3.257
HIS172
3.523
VAL186
4.925
ASP187
3.940
ARG188
3.959
GLN189
3.375
THR190
3.169
GLN192
3.543
PDB ID: 7TE0      Structure of the SARS-CoV-2 main protease in complex with inhibitor PF-07321332
Method X-ray diffraction Resolution 2.00 Å Mutation No [5]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS41
3.586
MET49
3.752
TYR54
4.377
PHE140
3.485
LEU141
3.950
ASN142
3.589
GLY143
3.333
SER144
3.513
CYS145
1.810
HIS163
2.569
HIS164
2.879
Residue
Distance (Å)
MET165
3.051
GLU166
2.781
LEU167
3.513
PRO168
3.835
HIS172
3.661
VAL186
4.898
ASP187
3.911
ARG188
3.841
GLN189
3.431
THR190
3.402
GLN192
3.105
PDB ID: 8DZ2      Crystal Structure of SARS-CoV-2 Main protease in complex with Nirmatrelvir
Method X-ray diffraction Resolution 2.13 Å Mutation No [3]
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

SG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:26 or .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR26
4.960
LEU27
3.124
HIS41
2.297
CYS44
3.903
MET49
2.911
PRO52
4.360
TYR54
3.462
PHE140
2.628
LEU141
3.225
ASN142
2.354
GLY143
2.753
SER144
2.675
CYS145
1.808
HIS163
1.764
Residue
Distance (Å)
HIS164
2.050
MET165
1.992
GLU166
1.936
LEU167
2.666
PRO168
2.985
HIS172
2.822
PHE181
4.930
VAL186
4.176
ASP187
2.612
ARG188
3.159
GLN189
2.360
THR190
3.174
ALA191
4.958
GLN192
3.066
PDB ID: 8DZ6      Crystal Structure of SARS-CoV-2 Main protease mutant Q189K in complex with Nirmatrelvir
Method X-ray diffraction Resolution 2.37 Å Mutation Yes [3]
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
FYGPFVDRKT
190
AQAAGTDTTI
200

TVNVLAWLYA
210
AVINGDRWFL
220
NRFTTTLNDF
230
NLVAMKYNYE
240
PLTQDHVDIL
250

GPLSAQTGIA
260
VLDMCASLKE
270
LLQNGMNGRT
280
ILGSALLEDE
290
FTPFDVVRQC
300

SG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU27
3.598
HIS41
2.639
CYS44
4.313
MET49
2.888
PRO52
4.611
TYR54
4.018
PHE140
2.593
LEU141
3.165
ASN142
2.196
GLY143
2.403
SER144
3.097
CYS145
1.758
HIS163
2.094
Residue
Distance (Å)
HIS164
2.328
MET165
2.106
GLU166
1.810
LEU167
2.491
PRO168
2.671
HIS172
3.131
PHE181
4.780
VAL186
4.503
ASP187
2.704
ARG188
3.453
LYS189
2.314
THR190
3.045
GLN192
3.248
PDB ID: 8DCZ      Crystal Structure of SARS-CoV-2 Main Protease (Mpro) M165Y Mutant in Complex with Nirmatrelvir
Method X-ray diffraction Resolution 2.38 Å Mutation Yes [6]
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
YMHHYELPTG
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

SGVTF
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:27 or .A:41 or .A:49 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU27
4.827
HIS41
3.555
MET49
3.693
TYR54
3.899
PHE140
3.205
LEU141
3.741
ASN142
3.583
GLY143
3.554
SER144
3.705
CYS145
1.742
HIS163
2.662
HIS164
2.844
Residue
Distance (Å)
TYR165
2.271
GLU166
2.861
LEU167
3.584
PRO168
3.416
HIS172
3.386
VAL186
4.938
ASP187
3.817
ARG188
3.672
GLN189
3.321
THR190
3.336
ALA191
3.476
GLN192
4.617
PDB ID: 8E1Y      Crystal Structure of SARS-CoV-2 Main protease A193S mutant in complex with Nirmatrelvir
Method X-ray diffraction Resolution 2.48 Å Mutation Yes [3]
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
AQSAGTDTTI
200

TVNVLAWLYA
210
AVINGDRWFL
220
NRFTTTLNDF
230
NLVAMKYNYE
240
PLTQDHVDIL
250

GPLSAQTGIA
260
VLDMCASLKE
270
LLQNGMNGRT
280
ILGSALLEDE
290
FTPFDVVRQC
300

SG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WI or .4WI2 or .4WI3 or :34WI;style chemicals stick;color identity;select .A:27 or .A:41 or .A:44 or .A:49 or .A:52 or .A:54 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:163 or .A:164 or .A:165 or .A:166 or .A:167 or .A:168 or .A:172 or .A:181 or .A:186 or .A:187 or .A:188 or .A:189 or .A:190 or .A:191 or .A:192; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU27
3.228
HIS41
2.441
CYS44
4.084
MET49
2.830
PRO52
4.367
TYR54
3.566
PHE140
2.340
LEU141
2.570
ASN142
2.685
GLY143
2.422
SER144
3.538
CYS145
1.600
HIS163
1.723
HIS164
3.050
Residue
Distance (Å)
MET165
2.066
GLU166
1.946
LEU167
2.464
PRO168
2.630
HIS172
2.785
PHE181
4.776
VAL186
4.421
ASP187
2.654
ARG188
3.284
GLN189
2.534
THR190
3.362
ALA191
4.477
GLN192
2.701
References  Top
REF 1 An oral SARS-CoV-2 M(pro) inhibitor clinical candidate for the treatment of COVID-19. Science. 2021 Dec 24;374(6575):1586-1593.
REF 2 An in-solution snapshot of SARS-COV-2 main protease maturation process and inhibition. Nat Commun. 2023 Mar 20;14(1):1545.
REF 3 Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease. J Biol Chem. 2023 Mar;299(3):103004.
REF 4 Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease. Nat Commun. 2022 Apr 27;13(1):2268.
REF 5 Evolutionary and Structural Insights about Potential SARS-CoV-2 Evasion of Nirmatrelvir. J Med Chem. 2022 Jul 14;65(13):8686-8698.
REF 6 Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir. bioRxiv. 2022 Sep 6:2022.06.28.497978.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.