Molecular modelling and quantum biochemistry computations of a naturally occurring bioremediation enzyme: Alkane hydroxylase from Pseudomonas putida P1

摘要

Graphical abstractDisplay OmittedHighlights?Through the 3-D homology modelling it was possible to predict the atomic structural arrangement of AlkB enzyme in the cytoplasmic region.?We detected the preferred position of the octane molecule in Cytosolic Binding Pocket, namely the AlkB_P1one.?Ala53, Trp55, Val15 and Tyr339 of AlkBenzyme are involved with the octane/uptake, octanol/exit, and the 1-octyne/up take molecule.AbstractMany species of bacteria involved in degradation of n-alkanes have an important constitutional metabolic enzyme, the alkane hydroxylase called AlkB, specialized in the conversion of hydrocarbons molecules that can be used as carbon and/or energy source. This enzyme plays an important