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Induced fit in liver X receptor beta: A molecular dynamics-based investigation by Alexandre Beautrait; Arnaud S. Karaboga; Michel Souchet; Bernard Maigret is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is Induced fit in liver X receptor beta: A molecular dynamics-based investigation about?
## Abstract Ligand induced fit phenomenon occurring at the ligand binding domain of the liver X receptor beta (LXRβ) was investigated by means of molecular dynamics. Reliability of a 4‐ns trajectory was tested from two distinct LXRβ crystal complexes 1PQ6B/GW and 1PQ9B/T09 characterized by an open and a closed state of the pocket, respectively. Crossed complexes 1PQ6B/T09 and 1PQ9B/GW were then submitted to the same molecular dynamic conditions, which were able to recover LXRβ conformations similar to the original crystallography data. Analysis of “open to closed” and “closed to open” conformational transitions pointed out the dynamic role of critical residues lining the ligand binding pocket involved in the local remodeling upon ligand binding (e.g., Phe271, Phe329, Phe340, Arg319, Glu281). Altogether, the present study indicates that the molecular dynamic protocol is a consistent approach for managing LXRβ‐related induced fit process. This protocol could therefore be used for refining ligand docking solutions of a structure‐based design strategy. Proteins 2008. © 2008 Wiley‐Liss, Inc.
Who reads Induced fit in liver X receptor beta: A molecular dynamics-based investigation?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Alexandre Beautrait; Arnaud S. Karaboga; Michel Souchet; Bernard Maigret
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Liss Inc; Wiley (ISSN 0887-3585)
- Published
- 2008
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Life Sciences)