Title
Authors
Bishnu Prasad Mukhopadhyay*
Affiliation
Department of Chemistry National Institute of Technology-Durgapur, West Bengal, Durgapur – 713209, India
Bishnu P Mukhopadhyay Tel.: 0091- 0343 – 2547074; FAX: 0091-0343-2547375/2546753; Email address: bpmukhopadhyay17@gmail.com, bpmk2@ch.nitdgp.ac.in; *Corresponding author
Article Type
Research Article
Date
Received October 25, 2019; Revised October 31, 2019; Accepted October 31, 2019; Published October 31, 2019
Abstract
Human ceruloplasmin (hCP) is a multi-copper oxidase with ferroxidase and amine oxidase activities. Molecular dynamics simulation (MDS) and docking analysis of biogenic monoamines with ceruloplasmin explain the role of Asp1025, Glu935, Glu272, Glu232 and Glu230 together with the binding site water molecules (referred as conserved water molecules) in the stabilization of neurotransmitter (Serotonin, Norepinephrine and Epinephrine) molecules within the binding cavity of hCP. Conserved water molecules are found at specific positions interacting with the protein structures that have sequence similarity. The ethylamine side chain nitrogen atom (N1) of neurotransmitter molecules interacts with water molecules in the binding cavity formed by Asp1025, Glu935 and Glu232 residues. These residues form an acidic triad mimicking a substrate binding cavity. The hydroxyl groups attached to the catechol ring of epinephrine and norepinephrine have been stabilized by Asp230 and Asp232 residues. Data suggests that the recognition of biogenic amines mediates through the N+(amine)•••Asp1025–His1026–CuCis-His path. The potential recognition path of biogenic monoamines to tri nuclear copper cluster supported by active site water molecules (referred as conserved water molecules) is described in this report.
Keywords
Ceruloplasmin, biogenic monoamines, conserved water molecules
Citation
Mukhopadhyay, Bioinformation 15(10): 750-759 (2019)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
