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PDBsum entry 5rc7
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References listed in PDB file
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Key reference
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Title
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F2X-Universal and f2X-Entry: structurally diverse compound libraries for crystallographic fragment screening.
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Authors
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J.Wollenhaupt,
A.Metz,
T.Barthel,
G.M.A.Lima,
A.Heine,
U.Mueller,
G.Klebe,
M.S.Weiss.
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Ref.
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Structure, 2020,
28,
694.
[DOI no: ]
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PubMed id
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Abstract
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Crystallographic fragment screening (CFS) provides excellent starting points for
projects concerned with drug discovery or biochemical tool compound development.
One of the fundamental prerequisites for effective CFS is the availability of a
versatile fragment library. Here, we report on the assembly of the
1,103-compound F2X-Universal Library and its 96-compound sub-selection, the
F2X-Entry Screen. Both represent the available fragment chemistry and are highly
diverse in terms of their 3D-pharmacophore variations. Validation of the
F2X-Entry Screen in CFS campaigns using endothiapepsin and the Aar2/RNaseH
complex yielded hit rates of 30% and 21%, respectively, and revealed versatile
binding sites. Dry presentation of the libraries allows CFS campaigns to be
carried out with or without the co-solvent DMSO present. Most of the hits in our
validation campaigns could be reproduced also in the absence of DMSO.
Consequently, CFS can be carried out more efficiently and for a wider range of
conditions and targets.
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