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 | 2-cyclohexyl-N-(3-pyridyl)acetamide | Ligand Info | |||
| Canonical SMILES | C1CCC(CC1)CC(=O)NC2=CN=CC=C2 | ||||
| InChI | 1S/C13H18N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16) | ||||
| InChIKey | SIURWXONEBYXJD-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1072430 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5R84 PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168 | ||||||
| Method | X-ray diffraction | Resolution | 1.83 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 SGVT |
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| PDB ID: 7QT5 Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168 | ||||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [2] |
| 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 SGVTF |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun. 2020 Oct 7;11(1):5047. | ||||
| 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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