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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
Affiliation:1. State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;2. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China;3. Institute for Advanced Interdisciplinary Research (iAIR), University of Jinan, Jinan 250022, China;4. School of Physics, Shandong University, Jinan 250100, China;1. Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, MO, United States;2. Center for Biomolecular Condensates, Washington University in St Louis, St. Louis, MO, United States;3. Department of Biophysics, University of Michigan, Ann Arbor, MI, United States;4. Department of Cell Biology and Physiology, Washington University School of Medicine, St. Louis, MO, United States;5. Institute for Informatics, Washington University School of Medicine, St. Louis, MO, United States;6. Department of Biomedical Engineering, University of Michigan, Ann Arbor, MI, United States;1. Laboratorio de Glicomedicina, Instituto de Biología y Medicina Experimental (IBYME), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), C1428 Ciudad de Buenos Aires, Argentina;2. Laboratorio de Glicómica Funcional y Molecular, Instituto de Biología y Medicina Experimental (IBYME), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), C1428 Ciudad de Buenos Aires, Argentina;3. Centro de Investigaciones Biológicas “Margarita Salas” (CIB), CSIC, E-28040 Madrid, Spain;4. Glycosciences and Nanomaterials Laboratory, Université du Québec à Montréal, Succ. Centre-Ville, P.O. Box 8888, Montréal, QC H3C 3P8, Canada;5. Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, C1428 Ciudad de Buenos Aires, Argentina;1. North China University of Water Resources and Electric Power, Zhengzhou 450046, China;2. Henan Key Laboratory of Water Resources Conservation and Intensive Utilization in the Yellow River Basin, Zhengzhou 450046, China;1. Department of Psychology, Queens College, The City University of New York, Queens, NY, USA;2. Department of Neurosurgery, Beijing Tiantan Hospital, Capital Medical University, Beijing, China;3. China National Clinical Research Center for Neurological Diseases, Beijing, China;4. School of Psychology, Capital Normal University, Beijing, China;5. Beijing Key Laboratory of Behavior and Mental Health, School of Psychological and Cognitive Sciences, Peking University, Beijing, China;6. Department of Psychology, Columbia University in the City of New York, USA;7. Institut du Cerveau et de la Moelle épinière, ICM, INSERM U-1127, CNRS UMR 7225, Sorbonne Université, Paris, France;8. Department of Computer Science, The Graduate Center, The City University of New York, New York, NY, USA;9. Department of Computer Science, Queens College, The City University of New York, Queens, NY, USA;10. Nash Family Department of Neuroscience, Icahn School of Medicine at Mount Sinai, New York, NY, USA;11. Friedman Brain Institute, Icahn School of Medicine at Mount Sinai, New York, NY, USA;12. Department of Psychiatry, Icahn School of Medicine at Mount Sinai, New York, NY, USA
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.
Keywords:
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