3bc4

I84V HIV-1 protease in complex with a pyrrolidine diesterI84V HIV-1 protease in complex with a pyrrolidine diester

Structural highlights 3bc4 is a 1 chain structure with sequence from Human immunodeficiency virus 1. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: , Gene: gag-pol (Human immunodeficiency virus 1) Activity: HIV-1 retropepsin, with EC number 3.4.23.16 Resources: FirstGlance, OCA, RCSB, PDBsum Evolutionary Conservation Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf. Publication Abstract from PubMed HIV protease is a well-established drug target in antiviral chemotherapy. Immense research efforts have been made to discover effective inhibitors, thus making the enzyme one of the most studied and best characterized proteins. Although the protease exhibits high flexibility, all approved drugs target virtually the same protein conformation. The development of viral cross-resistance demands the generation of inhibitors with novel scaffolds and deviating modes of binding. Herein we report the design and the short, high-yielding stereoselective synthesis of a series of chiral, symmetric pyrrolidine-based inhibitors targeting the open-flap conformation of the protease. The obtained co-crystal structure with one derivative provides a valuable starting point for further inhibitor design. Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors.,Bottcher J, Blum A, Dorr S, Heine A, Diederich WE, Klebe G ChemMedChem. 2008 Sep;3(9):1337-44. PMID:18720485 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Virus protease

spinqualitylabelsall models 3bc4, resolution 1.82Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image