PDB Entry (3zva)
PDB ID: 3zva Resolution: 2.2 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-[(2S)-2-{[(benzyloxy)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](Cc2ccccc2)NC(=O)OCc3ccccc3
Standard InChI:   InChI=1S/C28H33N3O6/c1-2-36-25(32)14-13-23(18-22-15-16-29-26(22)33)30-27(34)24(17-20-9-5-3-6-10-20)31-28(35)37-19-21-11-7-4-8-12-21/h3-14,22-24H,2,15-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/b14-13+/t22-,23+,24-/m0/s1
HET Code:   G75 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C28H33N3O6 Mol. Weight:   507.23694 logP:   2.6544
HBD:   3 HBA:   6
#Rotatable Bonds:   12 TPSA:   122.83
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 147 A 32.42 15.0 Vinyl Carbonyl
Binding Affinity
-