PDB Entry (5dp8)
PDB ID: 5dp8 Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26987809 DOI: 10.1016/j.bbagen.2016.03.017
Protein
Protein Name: Genome polyprotein
Uniprot ID/ACC: A9XG43 (A9XG43_HE71) Organism: Human enterovirus 71 (EV71) (EV-71)
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-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(=O)NCCC3CC3
Standard InChI:   InChI=1S/C27H36N4O6/c1-2-37-23(32)11-10-21(17-20-13-15-28-24(20)33)30-25(34)22(16-19-6-4-3-5-7-19)31-27(36)26(35)29-14-12-18-8-9-18/h3-7,10-11,18,20-22H,2,8-9,12-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/b11-10+/t20-,21+,22-/m0/s1
HET Code:   5ED PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C27H36N4O6 Mol. Weight:   512.2635 logP:   0.7605
HBD:   4 HBA:   6
#Rotatable Bonds:   13 TPSA:   142.7
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 147 A 19.99 14.8 Vinyl Carbonyl
Binding Affinity
Database Name Value
PDBBind IC50 : 440 nM