2A4Q

HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.

Summary for 2A4Q

Entry DOI	10.2210/pdb2a4q/pdb
Related	1A1R 1JXP 1N1L 1NS3 1RTL 2A4G
Descriptor	NS3 protease/helicase', NS4a peptide, ZINC ION, ... (6 entities in total)
Functional Keywords	viral protein
Biological source	Hepatitis C virus More
Total number of polymer chains	4
Total formula weight	48209.38
Authors	Chen, K.X.,Njoroge, F.G.,Prongay, A.,Pichardo, J.,Madison, V.,Girijavallabhan, V. (deposition date: 2005-06-29, release date: 2006-07-04, Last modification date: 2021-10-20)
Primary citation	Chen, K.X.,Njoroge, F.G.,Prongay, A.,Pichardo, J.,Madison, V.,Girijavallabhan, V. Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease Bioorg.Med.Chem.Lett., 15:4475-4478, 2005 Cited by PubMed Abstract: The 17-membered phenylalanine-based macrocycle 6 was prepared starting from 3-iodo-phenylalanine. Macrocyclization of alkene phenyl iodide 5 was effected through a palladium-catalyzed Heck reaction. The macrocyclic alpha-ketoamides were active inhibitors of the HCV NS3 protease, with the C-terminal acids and amides being more potent than tert-butyl esters. PubMed: 16112859 DOI: 10.1016/j.bmcl.2005.07.033 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.45 Å)

Structure validation