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 | Caffeine | Ligand Info | |||
| Canonical SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C | ||||
| InChI | 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 | ||||
| InChIKey | RYYVLZVUVIJVGH-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2519 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7D7K The crystal structure of SARS-CoV-2 papain-like protease in apo form | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
TIKVFTTVDN
13 INLHTQVVDM23 SMTYGQQFGP33 TYLDGADVTK43 IKPHNSHEGK53 TFYVLPNDDT 63 LRVEAFEYYH73 TTDPSFLGRY83 MSALNHTKKW93 KYPQVNGLTS103 IKWADNNSYL 113 ATALLTLQQI123 ELKFNPPALQ133 DAYYRARAGE143 AANFCALILA153 YCNKTVGELG 163 DVRETMSYLF173 QHANLDSCKR183 VLNVVCKTCG193 QQQTTLKGVE203 AVMYMGTLSY 213 EQFKKGVQIP223 CTCGKQATKY233 LVQQESPFVM243 MSAPPAQYEL253 KHGTFTCASE 263 YTGNYQCGHY273 KHITSKETLY283 CIDGALLTKS293 SEYKGPITDV303 FYKENSYTTT 313 IK
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| PDB ID: 7D7L The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155 | ||||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [1] |
| PDB Sequence |
TIKVFTTVDN
13 INLHTQVVDM23 SMTYGQQFGP33 TYLDGADVTK43 IKPHNSHEGK53 TFYVLPNDDT 63 LRVEAFEYYH73 TTDPSFLGRY83 MSALNHTKKW93 KYPQVNGLTS103 IKWADNNSYL 113 ATALLTLQQI123 ELKFNPPALQ133 DAYYRARAGE143 AANFCALILA153 YCNKTVGELG 163 DVRETMSYLF173 QHANLDSCKR183 VLNVVCKTCG193 QQQTTLKGVE203 AVMYMGTLSY 213 EQFKKGVQIP223 CTCGKQATKY233 LVQQESPFVM243 MSAPPAQYEL253 KHGTFTCASE 263 YTGNYQCGHY273 KHITSKETLY283 CIDGALLTKS293 SEYKGPITDV303 FYKENSYTTT 313 IK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors. Protein Cell. 2021 Nov;12(11):877-888. | ||||
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