PDB Entry (2cxv) |
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PDB ID: 2cxv | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16288920 | DOI: 10.1016/j.jmb.2005.09.074 | |
Protein |
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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 |
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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 |
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