Author: Lee, Cheng-Chung; Kuo, Chih-Jung; Hsu, Min-Feng; Liang, Po-Huang; Fang, Jim-Min; Shie, Jiun-Jie; Wang, Andrew H.-J.
Title: Structural basis of mercury- and zinc-conjugated complexes as SARS-CoV 3C-like protease inhibitors Cord-id: 9lw756zk Document date: 2007_11_27
ID: 9lw756zk
Snippet: Five active metal-conjugated inhibitors (PMA, TDT, EPDTC, JMF1586 and JMF1600) bound with the 3C-like protease of severe acute respiratory syndrome (SARS)-associated coronavirus were analyzed crystallographically. The complex structures reveal two major inhibition modes: Hg(2+)-PMA is coordinated to C(44), M(49) and Y(54) with a square planar geometry at the S3 pocket, whereas each Zn(2+) of the four zinc-inhibitors is tetrahedrally coordinated to the H(41)–C(145) catalytic dyad. For anti-SARS
Document: Five active metal-conjugated inhibitors (PMA, TDT, EPDTC, JMF1586 and JMF1600) bound with the 3C-like protease of severe acute respiratory syndrome (SARS)-associated coronavirus were analyzed crystallographically. The complex structures reveal two major inhibition modes: Hg(2+)-PMA is coordinated to C(44), M(49) and Y(54) with a square planar geometry at the S3 pocket, whereas each Zn(2+) of the four zinc-inhibitors is tetrahedrally coordinated to the H(41)–C(145) catalytic dyad. For anti-SARS drug design, this Zn(2+)-centered coordination pattern would serve as a starting platform for inhibitor optimization.
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