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Joint Research Group Macromolecular Crystallography

Libraries

F2X-Universal Library

Together with the Drug Design Group at the University of Marburg (AG Klebe) we developed a novel maximally diverse library for crystallographic fragment screening, composed of over 1100 compounds.

F2X-Entry Screen

From the F2X-Universal library we made a sub-selection creating a 96 fragment screen that is still maximally diverse and that we provide in ready-to-use plates to the users. So screens can be carried out on-site or in the user’s home lab. This screen has currently been validated with several test cases (Wollenhaupt and Metz et al., 2020) and showed high hit rates (~20% on average, 6 campaigns). Further campaigns are ongoing.

For more information about the F2X-Universal Library and the F2X-Entry Screen, please see also the posters of the first authors presented recently at virtual Drug Discovery Chemistry conference:

Poster 1    |    Poster 2

 

HZB-96-fragment library

This diverse and affordable fragment 96-compound fragment library for fragment-screening by X-ray crystallography comprises fragments carefully selected from existing protein-ligand complexes and includes buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. In comparison to other libraries and considering that no biophysical pre-screening was conducted, our library gave a quite high hit rate against endothiapepsin (~10 %) and thus is suitable for an initial crystallographic fragment-screening experiments. Our library was also validated against human prolidase (7% hit rate) and several successful campaigns were performed in collaboration with different research groups around Europe.

Commercial Libraries

There are several libraries commercially available, for example

Cambridge     |    Enamin     |    LiverpoolChiroChem     |    JBS FragXtal Screen 

The JBS FragXtal Screen was developed in a co-operation of Jena Bioscience, HZB-MX group and the Drug Design Group at the University of Marburg (AG Klebe) and is now available as ready-to-use plate.