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Structural changes in retinol binding protein induced by retinol removal. A molecular dynamics study
Authors:P Sandblom  J Aqvist  T A Jones  M E Newcomer  W F van Gunsteren  O Tapia
Abstract:Relationships between structure and function for retinol binding protein (RBP) are elucidated with help of a 2.0 A resolution X-ray structure of the holo-protein and an average molecular dynamics (MD) structure of the apo-form. Comparisons between MD simulations of both the apo- and holo-forms with the X-ray holo-structure show conformational changes in apo-RBP that may be functionally significant. The average three dimensional structure obtained for apo-RBP is compared to the related protein apo-beta-lactoglobulin. Available biochemical information is consistent with structure/function relationships derived here.
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