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. Author manuscript; available in PMC: 2019 Jul 19.
Published in final edited form as: J Comput Aided Mol Des. 2018 Jul 12;32(7):769–779. doi: 10.1007/s10822-018-0124-z

Figure 7. Examples of predictions away from the experimentally determined site.

Figure 7

The co-crystallized ligand position is in green and the predicted ones are in orange. (A) Ras oncoprotein in ligand-bound conformation (2lwi). Big well-defined enzymatic pocket located on the far side of interface, away from the inhibitor binding side. (B) BIR3 domain of XIAP protein (X-inked inhibitor of Apoptosis) bound to its inhibitor (1tft). Top predictions are spread over the elongated groove on the XIAP-caspase 9 interface, which connects to a deep pocket away from the inhibitor site.