7iaq

Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102809 from ECBL-96

spinqualitylabelsall models 7iaq, resolution 1.83Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7iaq is a 4 chain structure with sequence from Zika virus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.83Å Ligands: A1CD2 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function A0A142IX72_ZIKV 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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