PDB Entry (3zve)
PDB ID: 3zve Resolution: 1.8 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-[(2S,3R)-3-(tert-butoxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanamido]-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)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCC3c(cccc4)c4c(c35)cccc5
Standard InChI:   InChI=1S/C43H52N4O8/c1-6-53-37(48)21-20-30(25-29-22-23-44-39(29)49)45-40(50)36(24-28-14-8-7-9-15-28)46-41(51)38(27(2)55-43(3,4)5)47-42(52)54-26-35-33-18-12-10-16-31(33)32-17-11-13-19-34(32)35/h7-21,27,29-30,35-36,38H,6,22-26H2,1-5H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/b21-20+/t27-,29+,30-,36+,38+/m1/s1
HET Code:   G84 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C43H52N4O8 Mol. Weight:   752.37854 logP:   4.9551
HBD:   4 HBA:   8
#Rotatable Bonds:   16 TPSA:   161.16
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 147 A 32.72 15.28 Vinyl Carbonyl
Binding Affinity
-