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. Author manuscript; available in PMC: 2009 Jun 9.
Published in final edited form as: Proteins. 2008 Jul;72(1):197–208. doi: 10.1002/prot.21908

Figure 4. Docking simulations suggest that FKBP orthologues may have differential affinity for FK506.

Figure 4

FK506-FKBP interactions were modeled using the ZDOCK server and compared with previously determined FK506-FKBP solution structures. Docking simulations using Homo sapiens FKBP1 and FK506 correctly predicted the drug active site; however, ZDOCK showed FK506 bound more internally (A) within the active site when compared to the solution structure complex (B). These models revealed the potential for different orthologues to bind FK506 in slightly different orientations, which may reflect subtle differences in affinity among FKBPs.