PDB Entry (7c8t)
PDB ID: 7c8t Resolution: 2.05 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:   TG-0205221
Canonical SMILES:   c1ccccc1COC(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O
Standard InChI:   InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
HET Code:   NOL PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C32H48N4O7 Mol. Weight:   600.3523 logP:   3.1501
HBD:   4 HBA:   7
#Rotatable Bonds:   14 TPSA:   151.93
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 145 A None 14.35 Aldehyde
Binding Affinity
-