5oje | pdb_00005oje

Endothiapepsin with Ligand VSK-B24

spinqualitylabelsall models 5oje, resolution 1.58Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5oje 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 1.579Å Ligands: DMS, GOL, PGE, SO4, VSK Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function CARP_CRYPA Publication Abstract from PubMed Acylhydrazone-based dynamic combinatorial chemistry (DCC) is a powerful strategy for the rapid identification of novel hits. Even though acylhydrazones are important structural motifs in medicinal chemistry, their further progression in development may be hampered by major instability and toxicity issues under physiological conditions. It is therefore of paramount importance to identify stable replacements for acylhydrazone linkers. Here, we present the first report on the design and synthesis of stable bioisosteres of acylhydrazone-based inhibitors of the aspartic protease endothiapepsin as a follow-up to a DCC study. The most successful bioisostere is equipotent, bears an amide linker and we confirmed its binding mode by X-ray crystallography. Having some validated bioisosteres of acylhydrazones readily available might accelerate hit-to-lead optimization for future acylhydrazone-based DCC projects. Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin.,Hirsch AKH, Jumde VR, Mondal M, Gierse RM, Unver MY, Magari F, van Lier RCW, Heine A, Klebe G ChemMedChem. 2018 Sep 3. doi: 10.1002/cmdc.201800446. PMID:30178575 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Pepsin

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