7ih3

Endothiapepsin crystal D01a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation

spinqualitylabelsall models 7ih3, resolution 1.11Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7ih3 is a 1 chain structure with sequence from Cryphonectria parasitica. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.11Å Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function CARP_CRYPA Publication Abstract from PubMed Quite frequently, it is the progression of initial crystallographic fragment screening hits into more potent binders to their target, which constitutes the major bottleneck in many academic compound or drug development projects. While high quality starting points are critical to the success of a drug development project, it is equally important to have accessible pathways for further compound development. Here, we present two crystallographic fragment screening campaigns using a 96 fragment sub-selection of the European Fragment Screening Library (EFSL) provided by EU-OPENSCREEN. The two campaigns against the targets endothiapepsin and the NS2B-NS3 Zika protease, yielded hit rates of 31% and 18%, respectively. Further, we present how within the framework of the EU-OPENSCREEN European Research Infrastructure Consortium (ERIC) fast identification of follow-up compounds can be realized. With just one round of testing related compounds from the European Chemical Biology Library, two follow-up binders for each of the two targets could be identified proving the feasibility of this approach. From fragments to follow-ups: rapid hit expansion by making use of EU-OPENSCREEN resources.,Benz LS, Wollenhaupt J, Jirgensons A, Miletic T, Mueller U, Weiss MS RSC Med Chem. 2025 Oct 22. doi: 10.1039/d5md00684h. PMID:41132859 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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