Biocrystallography and Modelling
We are recognized for our ability to experimentally obtain three-dimensional structures of biological macromolecules and to analyze their structure function relationships. A first research topic on which we have more than 10 years of expertise concerns glutathione transferases and their complexes with small ligands (read more…). A second one is focused on the characterization, at the molecular level and from a fundamental point of view, of the bacterial conjugation allowing these microorganisms to evolve rapidly, for example in order to resist an antibiotic (read more…). We also have an expertise in the analysis of the conformations of peptidomimetics in the solid state.
We determine the structures by X-ray crystallography or by NMR. Our crystallogenesis platform includes two pipetting robots and a semi-automatic binocular. It allows us to perform many tests and increases the chances of obtaining crystals. Thanks to the X-ray diffraction and scattering platform hosted by the laboratory, we can perform preliminary tests of the crystals at home, and even collect experimental data necessary to establish a preliminary structure. Our access to the SOLEIL and ESRF synchrotrons allows us to improve them at maximum resolution.
Molecular modelling at ultra high resolution
An extensive survey of Cambridge Structural Database is carried out to study the directionality and stereochemistry of hydrogen bonds with an oxygen acceptor including carbonyl, alcohols, phenols, ethers and esters groups. The results obtained through this survey are correlated with the charge density of these different chemical groups. The electron density of these different oxygen atoms types show striking dissimilarities in the electron lone pairs configuration.
The refinement program MoPro (Molecular Properties) is dedicated to the charge-density refinement at (sub)atomic resolution of structures ranging from small molecules to biological macromolecules. MoPro uses the multipolar pseudo-atom model for the electron-density refinement. Alternative methods are also proposed, such as modelling bonding and lone-pair electron density by virtual spherical atoms.
- Emmanuel Aubert, MCF (28)
- Claude Didierjean, MCF (28)
- Enrique Espinosa, PRCE (28)
- Frédérique Favier-Tête, MCF (28)
- Christian Jelsch, DR2 (05)
- Benoît Guillot, PR (28)
- Claude Lecomte, PR emeritus (28) 50%
- Guillermo Mulliert, MCF (64)
- Virginie Pichon-Pesme, MCF (85)
- Pascale Tsan, MCF (32)
- Bernard Vitoux, PR1, ens. associé (64)
- Sandrine MATHIOT, Technicien CNRS
- Eva MOCCHETTI, Doctorante
- Vishnu Vijayakumar SYAMALA, Doctorant (co-direction)