The mechanistic role of catalytic residues in non-stereo dehalogenase (DehE)
Introduction: DehE or non-stereospecific dehalogenase from Rhizobium sp. RC1 catalyzes the hydrolytic dehalogenation of both isomers of D,L-2-haloacids to produce an inverted configuration of 2-hydroxyl acid. The enzymatic degradation for the removal of halides from haloacid substance has been highlighted since the enzyme itself is a potential candidate as bio-remediation agent. However, the mechanistic role of active site residues for dehalogenase is still unclear, especially for non-stereospecific ones. Method: In this study, using computational analysis, the complex structure of DehE docked with catalytic water (DehE-H2O) was subjected to MD simulation to study the mechanistic role of catalytic residues, especially Asn114 and Asp189 towards catalytic water. Results: Our findings confirmed that Asn114 hold the catalytic water at distance of ~4 Å while Asp189 was appropriately oriented towards catalytic water for catalysis reaction throughout the simulation process. Conclusions: The results attained here will play important role in elucidating the direct attack mechanism of halogenated compound by non-stereospecific haloacid dehalogenase. Moreover, this research could suggest different solvent that can be used in dehalogenation to produce a beneficial product other than hydroxyl acid.
How to Cite
All material submitted for publication is assumed to be submitted exclusively to the IIUM Medical Journal Malaysia (IMJM) unless the contrary is stated. Manuscript decisions are based on a double-blinded peer review process. The Editor retains the right to determine the style and if necessary, edit and shorten any material accepted for publication.
IMJM retain copyright to all the articles published in the journal. All final ‘proof’ submissions must be accompanied by a completed Copyright Assignment Form, duly signed by all authors. The author(s) or copyright owner(s) irrevocably grant(s) to any third party, in advance and in perpetuity, the right to use, reproduce or disseminate the research article in its entirety or in part, in any format or medium, provided that no substantive errors are introduced in the process, proper attribution of authorship and correct citation details are given, and that the bibliographic details are not changed. If the article is reproduced or disseminated in part, this must be clearly and unequivocally indicated.