PDB Entry (6zrt)
PDB ID: 6zrt Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: 10.1039/D0MD00367K
Protein
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
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 25.15 14.99 Ketone
Binding Affinity
-