7ajr | pdb_00007ajr

Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors

spinqualitylabelsall models 7ajr, resolution 1.75Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7ajr is a 1 chain structure with sequence from Pseudomonas aeruginosa. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.75Å Ligands: RJB, SO4, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function E3ULB4_PSEAI Publication Abstract from PubMed Novel therapies are required to treat chronic bacterial infections in cystic fibrosis (CF) sufferers. The most common pathogen responsible for these infections is Pseudomonas aeruginosa, which persists within the lungs of CF sufferers despite intensive antibiotic treatment. P. aeruginosa elastase (also known as LasB or pseudolysin) is a key virulence determinant that contributes to the pathogenesis and persistence of P. aeruginosa infections in CF patients. The crucial role of LasB in pseudomonal virulence makes it a good target for the development of an adjuvant drug for CF treatment. Herein we discuss the discovery of a new series of LasB inhibitors by virtual screening and computer assisted drug design (CADD) and their optimization leading to compounds 29 and 39 (K i = 0.16 muM and 0.12 muM, respectively). Virtual Screening Approach to Identifying a Novel and Tractable Series of Pseudomonas aeruginosa Elastase Inhibitors.,Leiris S, Davies DT, Sprynski N, Castandet J, Beyria L, Bodnarchuk MS, Sutton JM, Mullins TMG, Jones MW, Forrest AK, Pallin TD, Karunakar P, Martha SK, Parusharamulu B, Ramula R, Kotha V, Pottabathini N, Pothukanuri S, Lemonnier M, Everett M ACS Med Chem Lett. 2021 Jan 15;12(2):217-227. doi:, 10.1021/acsmedchemlett.0c00554. eCollection 2021 Feb 11. PMID:33603968 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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