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Insights from molecular dynamics simulation of human ceruloplasmin (ferroxidase enzyme) binding with biogenic monoamines



Bishnu Prasad Mukhopadhyay*



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



Received October 25, 2019; Revised October 31, 2019; Accepted October 31, 2019; Published October 31, 2019



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.



Ceruloplasmin, biogenic monoamines, conserved water molecules



Mukhopadhyay, Bioinformation 15(10): 750-759 (2019)


Edited by

P Kangueane






Biomedical Informatics



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.