0000000000970339

AUTHOR

Michael J. Turner

showing 4 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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Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules

2021

Abstract The crystal interaction density is generally assumed to be a suitable measure of the polarization of a low‐molecular weight ligand inside an enzyme, but this approximation has seldomly been tested and has never been quantified before. In this study, we compare the crystal interaction density and the interaction electrostatic potential for a model compound of loxistatin acid (E64c) with those inside cathepsin B, in solution, and in vacuum. We apply QM/MM calculations and experimental quantum crystallography to show that the crystal interaction density is indeed very similar to the enzyme interaction density. Less than 0.1 e are shifted between these two environments in total. Howeve…

Electron densityStatic ElectricityElectrons010402 general chemistryLigands01 natural sciencesCatalysisprotease inhibitor540 ChemistryMoleculeelectron densityPolarization (electrochemistry)Quantumchemistry.chemical_classificationpolarizationFull Paperintermolecular interactions010405 organic chemistryOrganic ChemistryIntermolecular forceEnzyme InteractionGeneral ChemistryFull Papers0104 chemical sciences3. Good healthMolecular RecognitionEnzymeelectrostatic potentialchemistryPharmaceutical PreparationsLoxistatinChemical physics570 Life sciences; biology
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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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CCDC 2024395: Experimental Crystal Structure Determination

2021

Related Article: Florian Kleemiss, Erna K. Wieduwilt, Emanuel Hupf, Ming W. Shi, Scott G. Stewart, Dylan Jayatilaka, Michael J. Turner, Kunihisa Sugimoto, Eiji Nishibori, Tanja Schirmeister, Thomas C. Schmidt, Bernd Engels, Simon Grabowsky|2021|Chem.-Eur.J.|27|3407|doi:10.1002/chem.202003978

Space GroupCrystallographyCrystal Systempotassium (2S3S)-3-carbamoyloxirane-2-carboxylate monohydrateCrystal StructureCell ParametersExperimental 3D Coordinates
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