Title : Determination of the differential effects of hydrogen bonding and water release on the binding of FK506 to native and Tyr82-->Phe82 FKBP-12 proteins using free energy simulations.

Pub. Date : 1995 May 5

PMID : 7538591






2 Functional Relationships(s)
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1 Determination of the differential effects of hydrogen bonding and water release on the binding of FK506 to native and Tyr82-->Phe82 FKBP-12 proteins using free energy simulations. Tacrolimus FKBP prolyl isomerase 1A pseudogene 4 Homo sapiens
2 We use the thermodynamic integration technique to calculate the free energy associated with the Tyr82-->Phe82 mutation (Y82F) in the protein FKBP-12, both free and bound to known inhibitor FK506 (tacrolimis). Tacrolimus FKBP prolyl isomerase 1A pseudogene 4 Homo sapiens