Exploring the flap pocket of the antimalarial target plasmepsin II:: The "55% rule" applied to enzymes

被引：41

作者：

Zuercher, Martina ^{[1
]}

Gottschalk, Thomas ^{[1
]}

Meyer, Solange ^{[2
]}

Bur, Daniel ^{[2
]}

Diederich, Francois ^{[1
]}

机构：

[1] ETH, Organ Chem Lab, CH-8093 Zurich, Switzerland

[2] Actelion Pharmaceut Ltd, Drug Discovery Chem & Biol, CH-4123 Allschwil, Switzerland

来源：

CHEMMEDCHEM | 2008年 / 3卷 / 02期

关键词：

aspartic proteases; drug design; inhibitors; malaria; molecular recognition;

D O I：

10.1002/cmdc.200700236

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The flap pocket of plasmepsin II was examined in terms of molecular recognition properties. It was found that n-alkyl chains of different length bind best to this cavity when the packing coefficient is around 0.55, and it is suggested that the chains adopt their conformation in order to fill the available space properly. The concept of ideal volume occupancy previously demonstrated for synthetic guest-host systems has been applied to an enzyme environment. (Figure Presented). © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

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页码：237 / 240

页数：4

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