PDB Entry (5rha)
PDB ID: 5rha Resolution: 1.51 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
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:   Z147647874
Canonical SMILES:   ClCC(=O)N1CCN(Cc2cccs2)CC1
Standard InChI:   InChI=1S/C11H15ClN2OS/c12-8-11(15)14-5-3-13(4-6-14)9-10-2-1-7-16-10/h1-2,7H,3-6,8-9H2
HET Code:   T8M PubChem:   7131790
DrugBank:   - ChEMBL:   -
Molecular Formula:   C11H15ClN2OS Mol. Weight:   258.05936 logP:   1.6311
HBD:   0 HBA:   3
#Rotatable Bonds:   3 TPSA:   23.55
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution CYS 145 A 22.42 12.95 Halomethyl Carbonyl
Binding Affinity
-