2a4q: Difference between revisions
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[[Image:2a4q.gif|left|200px]] | [[Image:2a4q.gif|left|200px]] | ||
'''HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.''' | {{Structure | ||
|PDB= 2a4q |SIZE=350|CAPTION= <scene name='initialview01'>2a4q</scene>, resolution 2.45Å | |||
|SITE= | |||
|LIGAND= <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene>, <scene name='pdbligand=BME:BETA-MERCAPTOETHANOL'>BME</scene> and <scene name='pdbligand=FNH:(2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID'>FNH</scene> | |||
|ACTIVITY= | |||
|GENE= | |||
}} | |||
'''HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
2A4Q is a [ | 2A4Q is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Hepatitis_c_virus Hepatitis c virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2A4Q OCA]. | ||
==Reference== | ==Reference== | ||
Synthesis and biological activity of macrocyclic inhibitors of hepatitis C virus (HCV) NS3 protease., Chen KX, Njoroge FG, Prongay A, Pichardo J, Madison V, Girijavallabhan V, Bioorg Med Chem Lett. 2005 Oct 15;15(20):4475-8. PMID:[http:// | Synthesis and biological activity of macrocyclic inhibitors of hepatitis C virus (HCV) NS3 protease., Chen KX, Njoroge FG, Prongay A, Pichardo J, Madison V, Girijavallabhan V, Bioorg Med Chem Lett. 2005 Oct 15;15(20):4475-8. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16112859 16112859] | ||
[[Category: Hepatitis c virus]] | [[Category: Hepatitis c virus]] | ||
[[Category: Protein complex]] | [[Category: Protein complex]] | ||
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[[Category: virus/viral protein]] | [[Category: virus/viral protein]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 15:45:22 2008'' | ||
Revision as of 13:45, 20 March 2008
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| 2a4q, resolution 2.45Å | |||||||||||||
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| Ligands: | ZN, BME and FNH | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.
Overview
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.
About this Structure
2A4Q is a Protein complex structure of sequences from Hepatitis c virus. Full crystallographic information is available from OCA.
Reference
Synthesis and biological activity of macrocyclic inhibitors of hepatitis C virus (HCV) NS3 protease., Chen KX, Njoroge FG, Prongay A, Pichardo J, Madison V, Girijavallabhan V, Bioorg Med Chem Lett. 2005 Oct 15;15(20):4475-8. PMID:16112859
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