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. Author manuscript; available in PMC: 2016 Jun 7.
Published in final edited form as: Future Med Chem. 2016 Mar 15;8(4):463–489. doi: 10.4155/fmc.16.5

Figure 6.

Figure 6

The binding interactions of STLC (magenta, PDB 3KEN) with ADP-Eg5 (light blue). A) Polar interactions are made between the amine of STLC with the side-chain of Glu116 (3.2 Å) and the main-chain of Gly117 (2.7 Å), and the acid of STLC forms a hydrogen bond with Arg221 (3.6 Å) (dotted lines). Bound ADP is shown in stick form (orange). B) Detailed binding site view of STLC bound in the L5/α2/α3 allosteric pocket. The lipophilic triad of phenyl rings in STLC makes several hydrophobic interactions with the alkyl side-chains of residues Glu215, Glu116 and Arg119, anchoring the compound into the binding site. Several aromatic stacking interactions are evident from the crystal structure including an edge-to-face interaction with Trp127 and a CH-π interaction between Pro137 and the first phenyl ring. The second phenyl ring makes an offset stacked π-π interaction with Tyr211, and the third aromatic ring makes another CH-π type interaction with the aliphatic side-chain of Leu214. The polar side-chain of STLC is exposed to solvent, making hydrogen bonds between the residues shown, and water molecules (not shown).