Structural changes in retinol binding protein induced by retinol removal. A molecular dynamics study

P. Sandblom, Uppsala Biomedicinska Centrum
J. Åqvist, Uppsala Biomedicinska Centrum
T. A. Jones, Uppsala Biomedicinska Centrum
M. E. Newcomer, Uppsala Biomedicinska Centrum
W. F. van Gunsteren, Uppsala Biomedicinska Centrum
O. Tapia, Uppsala Biomedicinska Centrum

Abstract

Relationships between structure and function for retinol binding protein (RBP) are elucidated with help of a 2.0 Å resolution X-ray structure of the holo-protein and an average molecular dynamics (MD structure of the apo-form. Comparisons between MD simulations of bot 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-β-lactoglobulin. Available biochemical information is consistent with structure/function relationships derived here. © 1986 Academic Press, Inc.