PDB Entry (3zv9)
PDB ID: 3zv9 Resolution: 2.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23388726 DOI: 10.1128/JVI.01123-12
Protein
Protein Name: Genome polyprotein
Uniprot ID/ACC: A1E4A3 (A1E4A3_HED68) Organism: Human enterovirus D68 (EV68) (EV-68)
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   ethyl (2E,4S)-4-{[(tert-butoxy)carbonyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Canonical SMILES:   CCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1CCNC1=O
Standard InChI:   InChI=1S/C16H26N2O5/c1-5-22-13(19)7-6-12(10-11-8-9-17-14(11)20)18-15(21)23-16(2,3)4/h6-7,11-12H,5,8-10H2,1-4H3,(H,17,20)(H,18,21)/b7-6+/t11-,12+/m0/s1
HET Code:   G74 PubChem:   10903510
DrugBank:   - ChEMBL:   -
Molecular Formula:   C16H26N2O5 Mol. Weight:   326.18417 logP:   1.5252
HBD:   2 HBA:   5
#Rotatable Bonds:   6 TPSA:   93.73
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 147 A 33.16 14.37 Vinyl Carbonyl
Binding Affinity
-