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Article

Mechanism for the rotamase activity of FK506 binding protein from molecular dynamics simulations.

Biochemistry - 30 Nov 1993

Orozco M, Tirado-Rives J, Jorgensen W L

Abstract excerpt

Molecular dynamics (MD) and free energy perturbation (FEP) methods are used to study the binding and mechanism of isomerization of a tetrapeptide (AcAAPFNMe) by FK506 binding protein (FKBP). Detailed structures are predicted for the complexes of FKBP with the peptide in both ground-state and transition-state forms. The results support a mechanism of catalysis by distortion, where a large number of nonbonded...

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PMID: 8251509
DOI: 10.1021/bi00210a040

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

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