Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking

Metz, A.; Wollenhaupt, J.; Glöckner, S.; Messini, N.; Huber, S.; Barthel, T.; Merabet, A.; Gerber, H.-D.; Heine, A.; Klebe, G.; Weiss, M.S.

doi:10.1107/S2059798321008196

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 4
Details of the interaction of FU₅-1 with EP and the corresponding ITC results. (a) For the highest affinity binder identified with the applied workflow, FU₅-1, the atomic interaction network is shown. The picture was generated with PoseView (Stierand & Rarey, 2010

). (b) Representative ITC thermogram of the direct titration of FU₅-1 against EP.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 77| Part 9| September 2021| Pages 1168-1182

https://doi.org/10.1107/S2059798321008196

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