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![[Figure 4]](ba5250fig4mag.jpg)
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Figure 4
Docking of the 4hvs ligand using GOLD (shown in magenta), superimposed on the modelled ligand from the PDB structure (grey). The numbers represent the contribution of hydrogen-bonding groups to the docking score. Both N atoms of the azaindole ring are positioned well to make hydrogen bonds (green dashes), reflected in a `perfect' score of −1.00. However, the N atom of the pyridine ring in the modelled crystal structure is rather poorly positioned to hydrogen-bond, reflected in its score of −0.51. The docking software positions the ligand slightly differently in the binding site and improves the geometry of the ligand, such that the atom is now in a perfect position to hydrogen-bond. |
![[Figure 4]](ba5250fig4.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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