PROTEINCHARGEDENSITY

PROTEINCHARGEDENSITY
Budget :	173 k€
Subventions :	FP7-PEOPLE (173 k€)
Sous-programme :	PEOPLE-2007-4-2.IIF Marie Curie Action IIF
Type de contrat :	International Incoming Fellowships (IIF)
Début :	1er novembre 2008
Fin :	31 octobre 2010
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PROTEINCHARGEDENSITY est l'acronyme du projet européen Quantitative analysis of atomic polarization and protein-ligand electrostatic interactions via charge density studies in proteins: insights from ultra-high resolution crystallography, qui a pour référence sur le service CORDIS 219380.

English description

Note : Les objectifs suivants sont repris de la fiche du projet sur Cordis

Objective

X-ray crystallography at ultra-high resolution enables to observe the deformation of the atomic electron densities due to chemical bonding and intermolecular interactions. These can be quantitatively analysed via charge density studies, a mature and dynamic branch of modern crystallography, which provides important chemical information (charges, bond order, nucleophilicity ) on the atoms. For the analysis of the increasing number of protein structures measured at subatomic resolution, LCM3B has developed the program MoPro and a multipolar library describing the electron density of atoms.

The laboratory has pioneered in extending these methodologies from small molecules to proteins with the multipolar refinement of crambin and human aldose reductase. The excellent quality diffraction data collected for aldose reductase, an enzyme involved in diabetes complications, will allow further unprecedented analysis of the electron density in alpha-helices and beta-strands. Preliminary results demonstrate the feasibility of the crystallographic refinement as the polypeptide main-chain groups C=O H-N show significant differences in atoms polarization. These will be quantified experimentally with software MoPro and confirmed by quantum chemical computations.

 

Les partenaires du projet

Partenaires

• CNRS - Laboratoire cristallographie, résonance magnétique et modélisations - Nancy (Lorraine, France)

Financement

• Coût total du projet : 173 301 €
• Subvention de la Commission européenne (programme FP7-PEOPLE) : 173 301 €

Dates importantes

• Date de début : 1^er novembre 2008
• Date de fin : 31 octobre 2010