| Title |
Mechanistic insights from molecular dynamic simulation of Rv0045c esterase in Mycobacterium tuberculosis
|
|---|---|
| Published in |
Journal of Molecular Modeling, March 2015
|
| DOI | 10.1007/s00894-015-2630-4 |
| Pubmed ID | |
| Authors |
Durairaj Sherlin, Sharmila Anishetty |
| Abstract |
Rv0045c is an esterase involved in lipid metabolism of Mycobacterium tuberculosis. It belongs to the α/β hydrolase family. In the current study, we performed sequence- and structure-based analysis of Rv0045c followed by molecular dynamics (MD) simulation for 100 ns to investigate conformational changes in the enzyme. Sequence analysis revealed that this enzyme is possibly a hormone-sensitive lipase. Further, through structural analysis, a putative catalytic tetrad containing "Ser-Asp-Ser-His" and residues involved in the formation of an oxyanion hole were identified. MD simulation of Rv0045c revealed a conformational transition from an open to a closed state. The active site pocket was found to be gated by four loops. The potential role of the cap domain and the mobile histidine is discussed. From the simulation, we see that the conformational changes mimic the different stages in the reaction mechanism of Rv0045c. These results support the hypothesis that free enzyme simulation encompasses all the conformations necessary for the different stages of catalysis. Our findings add to the growing knowledge of an important family of esterases in Mycobacterium tuberculosis. |
X Demographics
The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 1 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 1 | 100% |
Mendeley readers
The data shown below were compiled from readership statistics for 13 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 13 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 3 | 23% |
| Student > Doctoral Student | 2 | 15% |
| Student > Bachelor | 2 | 15% |
| Researcher | 2 | 15% |
| Student > Master | 1 | 8% |
| Other | 1 | 8% |
| Unknown | 2 | 15% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 4 | 31% |
| Agricultural and Biological Sciences | 3 | 23% |
| Pharmacology, Toxicology and Pharmaceutical Science | 2 | 15% |
| Biochemistry, Genetics and Molecular Biology | 2 | 15% |
| Unknown | 2 | 15% |
Attention Score in Context
This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 19 March 2015.
All research outputs
#20,265,771
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Outputs from Journal of Molecular Modeling
#627
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#223,271
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Outputs of similar age from Journal of Molecular Modeling
#10
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