Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ensitrelvir | Ligand Info | |||
| Canonical SMILES | CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(C(=O)N3CC4=CC(=C(C=C4F)F)F)CC5=NN(C=N5)C | ||||
| InChI | 1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36) | ||||
| InChIKey | QMPBBNUOBOFBFS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 162533924 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 8DZ1 Crystal Structure of SARS-CoV-2 Main protease mutant M49I in complex with Ensitrelvir | ||||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [1] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDIL50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
|
THR24
3.346
THR25
3.343
THR26
3.837
LEU27
4.197
HIS41
2.382
ILE49
4.248
TYR54
4.671
PHE140
3.127
LEU141
3.887
ASN142
3.801
GLY143
2.884
|
|||||
| PDB ID: 8DZ0 Crystal Structure of SARS-CoV-2 Main protease in complex with Ensitrelvir | ||||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [1] |
| PDB Sequence |
SGFRKMAFPS
10 GKVEGCMVQV20 TCGTTTLNGL30 WLDDVVYCPR40 HVICTSEDML50 NPNYEDLLIR 60 KSNHNFLVQA70 GNVQLRVIGH80 SMQNCVLKLK90 VDTANPKTPK100 YKFVRIQPGQ 110 TFSVLACYNG120 SPSGVYQCAM130 RPNFTIKGSF140 LNGSCGSVGF150 NIDYDCVSFC 160 YMHHMELPTG170 VHAGTDLEGN180 FYGPFVDRQT190 AQAAGTDTTI200 TVNVLAWLYA 210 AVINGDRWFL220 NRFTTTLNDF230 NLVAMKYNYE240 PLTQDHVDIL250 GPLSAQTGIA 260 VLDMCASLKE270 LLQNGMNGRT280 ILGSALLEDE290 FTPFDVVRQC300 SG |
|||||
|
|
THR24
3.289
THR25
3.348
THR26
3.464
LEU27
3.945
HIS41
3.031
TYR54
4.538
PHE140
3.104
LEU141
3.387
ASN142
3.547
GLY143
3.181
SER144
3.201
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.