9swy | pdb_00009swy

The structure of AfUAP1 in complex with GlcNAc-1P

spinqualitylabelsall models 9swy, resolution 1.72Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9swy is a 2 chain structure with sequence from Aspergillus fumigatus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.72Å Ligands: CL, GN1, YCM Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function A0A229XUD0_ASPFM Publication Abstract from PubMed Fragment-based inhibitor design is an established and widely used approach in drug discovery pipelines. Despite several examples of drugs originating from this approach, the identification of fragments still suffers from issues with solubility, reactivity, cost and worldwide accessibility. Here, we design a low-cost minimal fragment library (LoCoFrag100) for crystallographic screening, with an average cLogP of 0.03 (median 0.23) and an average of pound20/g for each compound, facilitating assembly in any laboratory. Formatted in a 10 x 10 matrix to minimize Tanimoto similarity in the 20 cocktails, we demonstrate its applicability on three structurally distinct enzymes involved in microbial cell wall synthesis. Hit rates range from 1 to 6% among these enzymes, with three fragments suggesting avenues for inhibitor exploration. Impact Statement LoCoFrag100 is a low-cost, easily accessible fragment library that enables rapid survey of target ligandability in any laboratory, providing evidence to prioritise targets for follow-up research. Cell wall target fragment discovery using a low-cost, minimal fragment library.,Yan K, Stanley M, Raimi O, Ferenbach AT, Dorfmueller HC, van Aalten DMF FEBS Lett. 2026 Jan 14. doi: 10.1002/1873-3468.70281. PMID:41532565 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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