PDB Entry (3tit)
PDB ID: 3tit Resolution: 1.99 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-{[(tert-butoxy)carbonyl]amino}-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](NC(=O)OC(C)(C)C)Cc2ccccc2
Standard InChI:   InChI=1S/C25H35N3O6/c1-5-33-21(29)12-11-19(16-18-13-14-26-22(18)30)27-23(31)20(15-17-9-7-6-8-10-17)28-24(32)34-25(2,3)4/h6-12,18-20H,5,13-16H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/b12-11+/t18-,19+,20-/m0/s1
HET Code:   G81 PubChem:   44578826
DrugBank:   - ChEMBL:   CHEMBL477398
Molecular Formula:   C25H35N3O6 Mol. Weight:   473.2526 logP:   2.2527
HBD:   3 HBA:   6
#Rotatable Bonds:   10 TPSA:   122.83
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 145 A 25.98 14.48 Vinyl Carbonyl
Binding Affinity
-