PDB Entry (6xbg)
PDB ID: 6xbg Resolution: 1.45 Å Exp. Method: X-RAY DIFFRACTION
PMID: 33158912 DOI: 10.1126/sciadv.abe0751
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:   UAW246
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](C(=O)C(=O)NC2CC2)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
Standard InChI:   InChI=1S/C25H34N4O6/c1-15(2)12-20(29-25(34)35-14-16-6-4-3-5-7-16)23(32)28-19(13-17-10-11-26-22(17)31)21(30)24(33)27-18-8-9-18/h3-7,15,17-20H,8-14H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t17-,19-,20-/m0/s1
HET Code:   UZ4 PubChem:   118737649
DrugBank:   - ChEMBL:   CHEMBL3427167
Molecular Formula:   C25H34N4O6 Mol. Weight:   486.24783 logP:   1.1862
HBD:   4 HBA:   6
#Rotatable Bonds:   12 TPSA:   142.7
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 145 A 16.24 14.33 Ketone
Binding Affinity
-