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. Author manuscript; available in PMC: 2014 Mar 25.
Published in final edited form as: J Chem Inf Model. 2013 Mar 14;53(3):560–572. doi: 10.1021/ci300502h

Figure 5. Identification and characterization of a novel fragment binder, ZT0073.

Figure 5

A. The NMR spectrum of compound ZT0073 (top) shows a decrease in integration following addition of CAIR (bottom, asterisks). B. SPR sensor grams of ZT0073 colored in red and a non-binder (ZT0006) colored in black as reference. C. Computational binding prediction by MD-MM/PBSA protocol: three monomers forming the complete active site are colored as blue, plum and green; ZT0073 is colored in yellow; hydrogen bond is shown in green dash lines. The surface of two residues which forming hydrogen bonds with the ligand is highlighted in red. Images were prepared using Chimera v1.6.1, UCSF, 2012.64