期刊
ACS CHEMICAL BIOLOGY
卷 10, 期 7, 页码 1637-1642出版社
AMER CHEMICAL SOC
DOI: 10.1021/acschembio.5b00151
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资金
- CNRS
- INSERM
- Universite de Strasbourg
- Region Alsace
- Hopital Civil de Strasbourg
- Instruct (part of the European Strategy Forum of Research Infrastructures
- ESFRI)
- French Infrastructure for Integrated Structural Biology (FRISBI) [ANR-10-INSB-05-01]
- Fondation pour la Recherche Medicale [FRM: SPF20121226275]
- Academy of Sciences of the Czech Republic [RVO 61388963]
- Czech Science Foundation [P208/12/G016]
- Gilead Sciences
- IOCB Research Center
- Operational Program Research and Development for Innovations-European Science Fund [CZ.1.05/2.1.00/03.0058]
- Alexander von Humboldt Foundation
The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.
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