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![[Figure 2]](jb5056fig2mag.jpg)
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Figure 2
42 fragments bound to 11 binding sites in Msm-TrxR. The diagram depicts the distribution of bound and unbound fragments after LigandFit analyses (hatched areas) and after PanDDa analyses. All fragments found within LigandFit were also found using PanDDA. (a) Msm-TrxR shown as a dimer (NADPH-binding domain in shades of gray, FAD-binding domain in shades of blue, FAD in yellow). (b) 20% of all fragments are bound at the dimer interaction site and are colored pink; before PanDDA only six out of 31 fragments were found. (c) The Trx interaction site can be separated into two clusters containing 8% of all fragments, shown in orange. Only two fragments were identified by LigandFit. (d) Nine fragments were found bound to the NADPH-binding pocket and are shown in blue. Four fragments had already been identified as binders by LigandFit. Fragments bound to the surface of the protein (10%) are colored green; most of these do not indicate possible inhibition. This leads to hit rates of 13.5% after LigandFit and 44% after PanDDA. |
![[Figure 2]](jb5056fig2.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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