PDB Entry (6wtj)
PDB ID: 6wtj Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32855413 DOI: 10.1038/s41467-020-18096-2
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:   (S,S)-GC376
Canonical SMILES:   CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(O)(=O)=O
Standard InChI:   InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20-/m0/s1
HET Code:   K36 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C21H31N3O8S Mol. Weight:   485.1832 logP:   0.5447
HBD:   5 HBA:   7
#Rotatable Bonds:   11 TPSA:   171.13
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 145 A 20.32 14.47 Alpha-Hydroxy Sulfonic Acid
Binding Affinity
-