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 | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Ligand Info | |||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7LZV Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
|
LEU27
4.629
HIS41
2.972
MET49
4.596
TYR54
4.451
PHE140
3.329
LEU141
3.774
ASN142
3.665
GLY143
4.477
SER144
3.960
CYS145
1.804
HIS163
2.735
HIS164
2.999
|
|||||
| PDB ID: 7LZW Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b) | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
RKMAFPSGKV
13 EGCMVQVTCG23 TTTLNGLWLD33 DVVYCPRHVI43 CTSEDMLNPN53 YEDLLIRKSN 63 HNFLVQAGNV73 QLRVIGHSMQ83 NCVLKLKVDT93 ANPKTPKYKF103 VRIQPGQTFS 113 VLACYNGSPS123 GVYQCAMRPN133 FTIKGSFLNG143 SCGSVGFNID153 YDCVSFCYMH 163 HMELPTGVHA173 GTDLEGNFYG183 PFVDRQTAQA193 AGTDTTITVN203 VLAWLYAAVI 213 NGDRWFLNRF223 TTTLNDFNLV233 AMKYNYEPLT243 QDHVDILGPL253 SAQTGIAVLD 263 MCASLKELLQ273 NGMNGRTILG283 SALLEDEFTP293 FDVVRQC
|
|||||
|
|
LEU27
4.506
HIS41
3.100
MET49
4.714
TYR54
4.525
PHE140
3.228
LEU141
3.694
ASN142
3.598
GLY143
4.369
SER144
4.055
CYS145
1.799
HIS163
2.668
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J Med Chem. 2021 Dec 23;64(24):17846-17865. | ||||
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