2ALV

X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors

Summary for 2ALV

• Entry DOI: 10.2210/pdb2alv/pdb
• Descriptor: Replicase polyprotein 1ab, N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE (3 entities in total)
• Functional Keywords: sars, coronavirus, 3c, 3cl, 3clpro, proteinase, protease, inhibitor, anti-viral, hydrolase
• Biological source: SARS coronavirus
• Total number of polymer chains: 1
• Total formula weight: 34356.29

Authors

Ghosh, A.K.,Xi, K.,Ratia, K.,Santarsiero, B.D.,Fu, W.,Harcourt, B.H.,Rota, P.A.,Baker, S.C.,Johnson, M.E.,Mesecar, A.D. (deposition date: 2005-08-08, release date: 2006-08-08, Last modification date: 2024-10-30)

Primary citation

Ghosh, A.K.,Xi, K.,Ratia, K.,Santarsiero, B.D.,Fu, W.,Harcourt, B.H.,Rota, P.A.,Baker, S.C.,Johnson, M.E.,Mesecar, A.D.
Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48:6767-6771, 2005

PubMed Abstract: Design, synthesis, and biological evaluation of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease (SARS-3CLpro) inhibitors for severe acute respiratory syndrome coronavirus (SARS-CoV) are described. These inhibitors exhibited antiviral activity against SARS-CoV in infected cells in the micromolar range. An X-ray crystal structure of our lead inhibitor (4) bound to SARS-3CLpro provided important drug-design templates for the design of small-molecule inhibitors.

PubMed: 16250632
DOI: 10.1021/jm050548m

Experimental method

X-RAY DIFFRACTION (1.9 Å)