PDB Entry (2zu4)
PDB ID: 2zu4 Resolution: 1.93 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19144641 DOI: 10.1074/jbc.M807947200
Protein
Protein Name: Replicase polyprotein 1ab
Uniprot ID/ACC: P0C6X7 (R1AB_SARS) Organism: Severe acute respiratory syndrome coronavirus (SARS-CoV)
Gene Symbol: rep Gene ID: 1489680
Protein Class: HYDROLASE
Ligand
Ligand Name:   TG-0204998
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2
Standard InChI:   InChI=1S/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-13,20,23-26H,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b13-12+/t23-,24+,25-,26-/m0/s1
HET Code:   ZU3 PubChem:   59016378
DrugBank:   - ChEMBL:   -
Molecular Formula:   C32H47N5O7 Mol. Weight:   613.34753 logP:   2.1308
HBD:   5 HBA:   7
#Rotatable Bonds:   15 TPSA:   171.8
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 145 A 17.88 15.12 Vinyl Carbonyl
Binding Affinity
Database Name Value
PDBBind Ki : 38 nM