PDB Entry (6xhn)
PDB ID: 6xhn Resolution: 1.38 Å Exp. Method: X-RAY DIFFRACTION
PMID: 33054210 DOI: 10.1021/acs.jmedchem.0c01063
Protein
Protein Name: Replicase polyprotein 1a
Uniprot ID/ACC: P0C6U8 (R1A_SARS) Organism: Severe acute respiratory syndrome coronavirus (SARS-CoV)
Gene Symbol: 1a Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   (3S)-3-[(2S)-2-[(4-methoxy-1H-indol-2-yl)formamido]-4-methylpentanamido]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate
Canonical SMILES:   COc1cccc(c12)[nH]c(c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N
Standard InChI:   InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)9-6-10-28(22)43-3)30(40)36-24(14-19-11-12-34-29(19)39)27(38)17-44-32(42)21-8-5-4-7-20(21)16-33/h4-10,15,18-19,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t19-,24-,25-/m0/s1
HET Code:   V3D PubChem:   146681158
DrugBank:   - ChEMBL:   -
Molecular Formula:   C32H35N5O7 Mol. Weight:   601.25366 logP:   2.62978
HBD:   4 HBA:   8
#Rotatable Bonds:   13 TPSA:   179.48
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution CYS 145 A 22.4 14.25 Acyloxymethyl Carbonyl
Binding Affinity
-