3zt2

Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design

spinqualitylabelsall models 3zt2, resolution 1.70Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 3zt2 is a 2 chain structure with sequence from Aids virus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: ACT, SO4, ZT2 Related: 1hyv, 1hyz, 3zso, 3zsq, 3zsr, 3zsv, 3zsw, 3zsx, 3zsy, 3zsz, 3zt0, 3zt1, 3zt3, 3zt4 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed A fragment-based screen against human immunodeficiency virus type 1 (HIV) integrase led to a number of compounds that bound to the lens epithelium derived growth factor (LEDGF) binding site of the integrase catalytic core domain. We determined the crystallographic structures of complexes of the HIV integrase catalytic core domain for 10 of these compounds and quantitated the binding by surface plasmon resonance. We demonstrate that the compounds inhibit the interaction of LEDGF with HIV integrase in a proximity AlphaScreen assay, an assay for the LEDGF enhancement of HIV integrase strand transfer and in a cell based assay. The compounds identified represent a potential framework for the development of a new series of HIV integrase inhibitors that do not bind to the catalytic site of the enzyme. Small Molecule Inhibitors of the LEDGF Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.,Peat TS, Rhodes DI, Vandegraaff N, Le G, Smith JA, Clark LJ, Jones ED, Coates JA, Thienthong N, Newman J, Dolezal O, Mulder R, Ryan JH, Savage GP, Francis CL, Deadman JJ PLoS One. 2012;7(7):e40147. Epub 2012 Jul 10. PMID:22808106 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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