0000000001312492

AUTHOR

Joanna M. Bąk

showing 2 related works from this author

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

2015

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.

010405 organic chemistryChemistryIntermolecular forceGeneral ChemistryCrystal structureBiochemical Activity010402 general chemistry01 natural sciencesCysteine proteaseCatalysisProtease inhibitor (biology)0104 chemical sciencesCrystallographyLoxistatinComplementarity (molecular biology)Materials ChemistrymedicineMoleculemedicine.drugNew Journal of Chemistry
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CCDC 977799: Experimental Crystal Structure Determination

2015

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

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-((4-methyl-1-((3-methylbutyl)amino)-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acidExperimental 3D Coordinates
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