PDB Entry (7c7p) |
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PDB ID: 7c7p | Resolution: 1.74 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 33602867 | DOI: 10.1126/science.abf1611 | |
Protein |
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Protein Name: Replicase polyprotein 1ab | |
Uniprot ID/ACC: P0DTD1 (R1AB_SARS2) | Organism: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) |
Gene Symbol: rep | Gene ID: 43740578 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Telaprevir | ||
Canonical SMILES: C1CC1NC(=O)C(=O)[C@H](CCC)NC(=O)[C@H]([C@H]([C@H]23)CCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5 | ||
Standard InChI: InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 | ||
HET Code: SV6 | PubChem: 3010818 | |
DrugBank: DB05521 | ChEMBL: CHEMBL231813 | |
Molecular Formula: C36H53N7O6 | Mol. Weight: 679.40576 | logP: 2.4459 |
HBD: 4 | HBA: 8 | |
#Rotatable Bonds: 13 | TPSA: 179.56 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Hemi(thio)acetalization | CYS 145 | A | None | 14.72 | Ketone |
Binding Affinity |
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