Author: Joanna M. Bąk

0000000001312492

AUTHOR

Joanna M. Bąk

Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)

After a long history of use as a prototype cysteine protease inhibitor, the crystal structure of loxistatin acid (E64c) is finally determined experimentally using intense synchrotron radiation, providing insight into how the inherent electronic nature of this protease inhibitor molecule determines its biochemical activity. Based on the striking similarity of its intermolecular interactions with those observed in a biological environment, the electrostatic potential of crystalline E64c is used to map the characteristics of a pseudo-enzyme pocket.

research product

CCDC 977799: Experimental Crystal Structure Determination

Related Article: Ming W. Shi, Alexandre N. Sobolev, Tanja Schirmeister, Bernd Engels, Thomas C. Schmidt, Peter Luger, Stefan Mebs, Birger Dittrich, Yu-Sheng Chen, Joanna M. Bąk, Dylan Jayatilaka, Charles S. Bond, Michael J. Turner, Scott G. Stewart, Mark A. Spackman and Simon Grabowsky|2015|New J.Chem.|39|1628|doi:10.1039/C4NJ01503G

research product

PEPhysical Sciences and Engineering
- PE2Fundamental Constituents of Matter
  - PE2_1Theory of fundamental interactions
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  - PE2_3Experimental particle physics with accelerators
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  - PE2_13Quantum optics and quantum information
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- PE1Mathematics
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  - PE11_12Semi-conducting and magnetic materials engineering
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LSLife Sciences
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  - LS4_1Organ and tissue physiology and pathophysiology
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  - LS4_5Non-hormonal mechanisms of inter-organ and tissue communication
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SHSocial Sciences and Humanities
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