PDB Entry (5rfi)
PDB ID: 5rfi Resolution: 1.69 Å Exp. Method: X-RAY DIFFRACTION
PMID: 33028810 DOI: 10.1038/s41467-020-18709-w
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:   PCM-0102353
Canonical SMILES:   Cc1ccc(C)c(c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl
Standard InChI:   InChI=1S/C14H19ClN2O3S/c1-11-3-4-12(2)13(9-11)21(19,20)17-7-5-16(6-8-17)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
HET Code:   T71 PubChem:   8899774
DrugBank:   - ChEMBL:   -
Molecular Formula:   C14H19ClN2O3S Mol. Weight:   330.0805 logP:   1.37514
HBD:   0 HBA:   3
#Rotatable Bonds:   3 TPSA:   57.69
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution CYS 145 A 22.87 13.54 Halomethyl Carbonyl
Binding Affinity
-