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National Repository of Grey Literature 1 records found  Search took 0.01 seconds. 
Modeling of an influence of a phospholipid membrane composition on the structure and dynamics of cytochromes P450s.
 Gücklhorn, David ; Jeřábek, Petr (advisor) ; Kulhánek, Petr (referee)
Cytochrome P450 1A2 is one the most important enzymes that take part in phase I of biotransformation of xenobiotics in human body. This enzyme is anchored in membrane via transmembrane α-helix. Composition of the phospholipid membrane can affect structure and dynamics of this enzyme. In this thesis optimized full-length all-atom model of cytochrome P450 1A2 in POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) membrane was created based on crystal structure of catalytic domain of this enzyme. Methods of molecular dynamics were used for creation and optimization of the model which contained parts with unknown structure. The optimized model was subjected to thorough analysis of its structure and dynamics and compared to a similar model with DLPC (1,2-dilauroyl-sn-glycero-3- phosphocholine) membrane. The results show that the composition of the membrane significantly affects dynamics of transmembrane domain and its contact with catalytic domain. Usage of the thicker POPC membrane resulted in smaller contact between both domains which caused partial emergence of the catalytic domain from membrane. Penetration of palmitoyl chain of POPC into tunnel 2f was observed in one the trajectories. Analysis of pathways to active site of cytochrome P450 1A2 and the influence of the membrane composition on...
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