Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors.

Publication Type:

Journal Article

Authors:

Iketani, Sho; Forouhar, Farhad; Liu, Hengrui; Hong, Seo Jung; Lin, Fang-Yu; Nair, Manoj S; Zask, Arie; Huang, Yaoxing; Xing, Li; Stockwell, Brent R; Chavez, Alejandro; Ho, David D

Source:

Nat Commun, Volume 12, Issue 1, p.2016 (2021)

Abstract:

<p>We report the identification of three structurally diverse compounds - compound 4, GC376, and MAC-5576 - as inhibitors of the SARS-CoV-2 3CL protease. Structures of each of these compounds in complex with the protease revealed strategies for further development, as well as general principles for designing SARS-CoV-2 3CL protease inhibitors. These compounds may therefore serve as leads for the basis of building effective SARS-CoV-2 3CL protease inhibitors.</p>

PDB: 
7JST, 7JT7, 7JW8, 7JSU, and 7JT0
Detector: 
EIGER
EIGER2
Beamline: 
24-ID-C
24-ID-E
Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576