Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87325 | Target Info | |||
| Target Name | COVID-19 papain-like proteinase (PL-PRO) | ||||
| Synonyms | COVID-19 papain-like proteinase; COVID-19 PL2-PRO; COVID-19 PL-PRO; COVID-19 main proteinase; COVID-19 non-structural protein 3 | ||||
| Gene Name | COVID-19 rep; COVID-19 1a-1b | ||||
| Biochemical Class | Coronaviruses polyprotein 1ab family | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | GRL0617 | Ligand Info | |||
| Canonical SMILES | CC1=C(C=C(C=C1)N)C(=O)NC(C)C2=CC=CC3=CC=CC=C32 | ||||
| InChI | 1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1 | ||||
| InChIKey | UVERBUNNCOKGNZ-CQSZACIVSA-N | ||||
| PubChem Compound ID | 24941262 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7CMD Crystal structure of the SARS-CoV-2 PLpro with GRL0617 | ||||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [1] |
| PDB Sequence |
AEVRTIKVFT
9 TVDNINLHTQ19 VVDMSMTYGQ29 QFGPTYLDGA39 DVTKIKPHNS49 HEGKTFYVLP 59 NDDTLRVEAF69 EYYHTTDPSF79 LGRYMSALNH89 TKKWKYPQVN99 GLTSIKWADN 109 NCYLATALLT119 LQQIELKFNP129 PALQDAYYRA139 RAGEAANFCA149 LILAYCNKTV 159 GELGDVRETM169 SYLFQHANLD179 SCKRVLNVVC189 KTCGQQQTTL199 KGVEAVMYMG 209 TLSYEQFKKG219 VTKYLVQQES239 PFVMMSAPPA249 QYELKHGTFT259 CASEYTGNYQ 269 CGHYKHITSK279 ETLYCIDGAL289 LTKSSEYKGP299 ITDVFYKENS309 YTTTIK |
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| PDB ID: 7CJM SARS CoV-2 PLpro in complex with GRL0617 | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
AEVRTIKVFT
9 TVDNINLHTQ19 VVDMSMTYGQ29 QFGPTYLDGA39 DVTKIKPHNS49 HEGKTFYVLP 59 NDDTLRVEAF69 EYYHTTDPSF79 LGRYMSALNH89 TKKWKYPQVN99 GLTSIKWADN 109 NSYLATALLT119 LQQIELKFNP129 PALQDAYYRA139 RAGEAANFCA149 LILAYCNKTV 159 GELGDVRETM169 SYLFQHANLD179 SCKRVLNVVC189 KTCGQQQTTL199 KGVEAVMYMG 209 TLSYEQFKKG219 VQIPCTCGKQ229 ATKYLVQQES239 PFVMMSAPPA249 QYELKHGTFT 259 CASEYTGNYQ269 CGHYKHITSK279 ETLYCIDGAL289 LTKSSEYKGP299 ITDVFYKENS 309 YTTTIK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of SARS-CoV-2 papain-like protease. Acta Pharm Sin B. 2021 Jan;11(1):237-245. | ||||
| REF 2 | The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery. Nat Commun. 2021 Jan 20;12(1):488. | ||||
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