PDB Entry (2cxv)
PDB ID: 2cxv Resolution: 1.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16288920 DOI: 10.1016/j.jmb.2005.09.074
Protein
Protein Name: Genome polyprotein
Uniprot ID/ACC: P13901 (POLG_HAVMB) Organism: Human hepatitis A virus genotype IB (isolate MBB) (HHAV) (Human hepatitis A virus (isolate Human/Northern Africa/MBB/1978))
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   N-benzyloxycarbonyl-l-serine-beta-lactone
Canonical SMILES:   O=C1OC[C@@H]1NC(=O)OCc2ccccc2
Standard InChI:   InChI=1S/C11H11NO4/c13-10-9(7-15-10)12-11(14)16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,14)/t9-/m0/s1
HET Code:   BBL PubChem:   489182
DrugBank:   - ChEMBL:   CHEMBL1214255
Molecular Formula:   C11H11NO4 Mol. Weight:   221.0688 logP:   0.8382
HBD:   1 HBA:   4
#Rotatable Bonds:   3 TPSA:   64.63
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Lactone Addition HIS 102 A 64.22 5.24 Beta-Lactone
Binding Affinity
-