Homo sapiens. Human. Gene: itgal, cd11a. Expressed in: escherichia coli.
Resolution:
1.95Å
R-factor:
0.236
R-free:
0.284
Authors:
L.F.Silvian
Key ref:
K.M.Guckian
et al.
(2008).
Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors.
Bioorg Med Chem Lett,
18,
5249-5251.
PubMed id: 18778938
DOI: 10.1016/j.bmcl.2008.08.061
A series of meta-substituted anilines were designed and synthesized to inhibit
the interaction of LFA-1 with ICAM for the treatment of autoimmune disease.
Design of these molecules was performed by utilizing a co-crystal structure for
structure-based drug design. The resulting molecules were found to be potent and
to possess favorable pharmaceutical properties.
Literature references that cite this PDB file's key reference
C.Dalvit,
and
A.Vulpetti
(2011).
Fluorine-protein interactions and ¹⁹F NMR isotropic chemical shifts: An empirical correlation with implications for drug design.
ChemMedChem,
6,
104-114.
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