PDB Entry (3tiu)
PDB ID: 3tiu Resolution: 2.08 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
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:   ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-5-(tert-butoxy)-5-oxopentanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
Standard InChI:   InChI=1S/C37H48N4O9/c1-5-48-31(42)18-16-28(23-27-20-21-38-33(27)44)39-35(46)30(22-25-12-8-6-9-13-25)40-34(45)29(17-19-32(43)50-37(2,3)4)41-36(47)49-24-26-14-10-7-11-15-26/h6-16,18,27-30H,5,17,19-24H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)(H,41,47)/b18-16+/t27-,28+,29-,30-/m0/s1
HET Code:   G82 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C37H48N4O9 Mol. Weight:   692.3421 logP:   3.2611
HBD:   4 HBA:   9
#Rotatable Bonds:   17 TPSA:   178.23
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 145 A 24.56 15.06 Vinyl Carbonyl
Binding Affinity
-