2qnp is a 2 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.
Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.
Publication Abstract from PubMed
Infections with the human immunodeficiency virus, which inevitably lead to the development of AIDS, are still among the most serious global health problems causing more than 2.5 million deaths per year. In the pathophysiological processes of this pandemic, HIV protease has proven to be an invaluable drug target because of its essential role in the virus' replication process. By use of pyrrolidine as core structure, symmetric 3,4-bis- N-alkylsulfonamides were designed and synthesized enantioselectively from d-(-)-tartaric acid as a new class of HIV protease inhibitors. Structure-guided design using the cocrystal structure of an initial lead as starting point resulted in a second series of inhibitors with improved affinity. The binding modes of four representatives were determined by X-ray crystallography to elucidate the underlying factors accounting for the SAR. With this information for further rational design, the combination of suitable side chains resulted in a final inhibitor showing a significantly improved affinity of K i = 74 nM.
Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.,Blum A, Bottcher J, Heine A, Klebe G, Diederich WE J Med Chem. 2008 Apr 10;51(7):2078-87. Epub 2008 Mar 19. PMID:18348517[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
References
↑Blum A, Bottcher J, Heine A, Klebe G, Diederich WE. Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J Med Chem. 2008 Apr 10;51(7):2078-87. Epub 2008 Mar 19. PMID:18348517 doi:10.1021/jm701142s
