3iww is a 1 chain structure with sequence from Homo sapiens. 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
We report a strategy based on bioisosterism to improve the physicochemical properties of existing hydrophilic, urea-based GCPII inhibitors. Comprehensive structure-activity relationship studies of the P1' site of ZJ-43- and DCIBzL-based compounds identified several glutamate-free inhibitors with K(i) values below 20nM. Among them, compound 32d (K(i)=11nM) exhibited selective uptake in GCPII-expressing tumors by SPECT-CT imaging in mice. A novel conformational change of amino acids in the S1' pharmacophore pocket was observed in the X-ray crystal structure of GCPII complexed with 32d.
Bioisosterism of urea-based GCPII inhibitors: Synthesis and structure-activity relationship studies.,Wang H, Byun Y, Barinka C, Pullambhatla M, Bhang HE, Fox JJ, Lubkowski J, Mease RC, Pomper MG Bioorg Med Chem Lett. 2010 Jan 1;20(1):392-7. Epub 2009 Oct 24. PMID:19897367[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
↑Wang H, Byun Y, Barinka C, Pullambhatla M, Bhang HE, Fox JJ, Lubkowski J, Mease RC, Pomper MG. Bioisosterism of urea-based GCPII inhibitors: Synthesis and structure-activity relationship studies. Bioorg Med Chem Lett. 2010 Jan 1;20(1):392-7. Epub 2009 Oct 24. PMID:19897367 doi:10.1016/j.bmcl.2009.10.061
