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Open Access Highly Accessed Research article

Exploring the binding of BACE-1 inhibitors using comparative binding energy analysis (COMBINE)

Shu Liu12, Rao Fu2, Xiao Cheng2, Sheng-Ping Chen1 and Li-Hua Zhou2*

Author Affiliations

1 Guangdong Province Key Laboratory of Functional Molecules in Oceanic Microorganism, Zhong Shan School of Medicine, Sun Yat-Sen University, Guangzhou, 510080, People’s Republic of China

2 Department of Anatomy, Zhong Shan School of Medicine, Sun Yat-Sen University, Guangzhou, 510080, People’s Republic of China

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BMC Structural Biology 2012, 12:21  doi:10.1186/1472-6807-12-21

Published: 27 August 2012

Additional files

Additional file 1:

Figure S1. Data set of the 46 co-crystallized ligands of BACE-1 (Elarged pictures) Data set of the 46 co-crystallized ligands of BACE-1.

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Additional file 2:

Figure S2. Cartoon representation of the active site of the four BACE-1 X-ray structures used for the superposition study (1W51, 1FKN, 2OHL, and 2OHS are in green, cyan, magenta and yellow, respectively) with compound 1 shown as ball and sticks; hydrogen atoms are omitted for reasons of clarity.

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