3i8w 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.
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 (HIV PR) is a primary target for anti-HIV drug design. We have previously identified and characterized substituted metallacarboranes as a new class of HIV protease inhibitors. In a structure-guided drug design effort, we connected the two cobalt bis(dicarbollide) clusters with a linker to substituted ammonium group and obtained a set of compounds based on a lead formula [H(2)N-(8-(C(2)H(4)O)(2)-1,2-C(2)B(9)H(10))(1',2'-C(2)B(9)H(11))-3,3'-Co)( 2)]Na. We explored inhibition properties of these compounds with various substitutions, determined the HIV PR:inhibitor crystal structure, and computationally explored the conformational space of the linker. Our results prove the capacity of linker-substituted dual-cage cobalt bis(dicarbollides) as lead compounds for design of more potent inhibitors of HIV PR.
Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes.,Rezacova P, Pokorna J, Brynda J, Kozisek M, Cigler P, Lepsik M, Fanfrlik J, Rezac J, Grantz Saskova K, Sieglova I, Plesek J, Sicha V, Gruner B, Oberwinkler H, Sedlacek' J, Krausslich HG, Hobza P, Kral V, Konvalinka J J Med Chem. 2009 Nov 26;52(22):7132-41. PMID:19874035[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
