Dataset Information

An in silico structural, functional and phylogenetic analysis with three dimensional protein modeling of alkaline phosphatase enzyme of Pseudomonas aeruginosa.

ABSTRACT: Phosphorus is a primary macronutrient required for normal plant health, metabolism and survival. It is present in soil in compound insoluble form for which plant cannot uptake it directly from the soil. Some phosphate solubilizing bacteria possess some important enzymes for phosphate solubilization as well as mineralization. Alkaline (or basic) phosphatase (EC 3.1.3.1) is a type of zinc containing dimeric hydrolase enzyme responsible for removing the phosphate groups from various kinds of molecules including nucleotides, proteins, and alkaloids. Unlike acid phosphatases alkaline phosphatases are most effective in an alkaline environment. Alkaline phosphatases (ALPs) are of immense importance in various agricultural industries including dairy industries for testing successful pasteurization process. In this present study, Pseudomonas aeruginosa phosphatase was selected for a detailed computational investigation to exploit its physicochemical characteristics, structural properties including 3D model, model quality analysis, phylogenetic assessment and functional analysis using a number of available standard bioinformatics tools. The protein having average molecular weight about 51 kDa, was found thermostable and alkaline in nature belonging to metalloenzyme superfamily. Specifically, the thermostable behavior of the protein is suitable for the dairy industry. Moreover, this theoretical overview will help researchers to get an idea about the predicted protein structure and it may also help to design genetically engineered phosphate solubilizing bacteria by designing specific primers.

SUBMITTER: Pramanik K

PROVIDER: S-EPMC6296634 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

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An <i>in silico</i> structural, functional and phylogenetic analysis with three dimensional protein modeling of alkaline phosphatase enzyme of <i>Pseudomonas aeruginosa</i>.

Pramanik Krishnendu K Ghosh Pallab Kumar PK Ray Soumyajit S Sarkar Anumita A Mitra Soumik S Maiti Tushar Kanti TK

Journal, genetic engineering & biotechnology 20170612 2

Phosphorus is a primary macronutrient required for normal plant health, metabolism and survival. It is present in soil in compound insoluble form for which plant cannot uptake it directly from the soil. Some phosphate solubilizing bacteria possess some important enzymes for phosphate solubilization as well as mineralization. Alkaline (or basic) phosphatase (EC 3.1.3.1) is a type of zinc containing dimeric hydrolase enzyme responsible for removing the phosphate groups from various kinds of molecu ...[more]

PMID: 30647696

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Project description:In recent years, it has become increasingly clear that promiscuity plays a key role in the evolution of new enzyme function. This finding has helped to elucidate fundamental aspects of molecular evolution. While there has been extensive experimental work on enzyme promiscuity, computational modeling of the chemical details of such promiscuity has traditionally fallen behind the advances in experimental studies, not least due to the nearly prohibitive computational cost involved in examining multiple substrates with multiple potential mechanisms and binding modes in atomic detail with a reasonable degree of accuracy. However, recent advances in both computational methodologies and power have allowed us to reach a stage in the field where we can start to overcome this problem, and molecular simulations can now provide accurate and efficient descriptions of complex biological systems with substantially less computational cost. This has led to significant advances in our understanding of enzyme function and evolution in a broader sense. Here, we will discuss currently available computational approaches that can allow us to probe the underlying molecular basis for enzyme specificity and selectivity, discussing the inherent strengths and weaknesses of each approach. As a case study, we will discuss recent computational work on different members of the alkaline phosphatase superfamily (AP) using a range of different approaches, showing the complementary insights they have provided. We have selected this particular superfamily, as it poses a number of significant challenges for theory, ranging from the complexity of the actual reaction mechanisms involved to the reliable modeling of the catalytic metal centers, as well as the very large system sizes. We will demonstrate that, through current advances in methodologies, computational tools can provide significant insight into the molecular basis for catalytic promiscuity, and, therefore, in turn, the mechanisms of protein functional evolution.

Project description:Bacterial bioﬁlms can form persistent infections on wounds and implanted medical devices and are associated with many chronic diseases, such as cystic fibrosis. These infections are medically difficult to treat, as biofilms are more resistant to antibiotic attack than their planktonic counterparts. An understanding of the spatial and temporal variation in the metabolism of biofilms is a critical component toward improved biofilm treatments. To this end, we developed oxygen-sensitive luminescent nanosensors to measure three-dimensional (3D) oxygen gradients, an application of which is demonstrated here with Pseudomonas aeruginosa biofilms. The method was applied here and improves on traditional one-dimensional (1D) methods of measuring oxygen profiles by investigating the spatial and temporal variation of oxygen concentration when bioﬁlms are challenged with antibiotic attack. We observed an increased oxygenation of biofilms that was consistent with cell death from comparisons with antibiotic kill curves for PAO1. Due to the spatial and temporal nature of our approach, we also identified spatial and temporal inhomogeneities in the biofilm metabolism that are consistent with previous observations. Clinical strains of P. aeruginosa subjected to similar interrogation showed variations in resistance to colistin and tobramycin, which are two antibiotics commonly used to treat P. aeruginosa infections in cystic fibrosis patients.IMPORTANCE Biofilm infections are more difficult to treat than planktonic infections for a variety of reasons, such as decreased antibiotic penetration. Their complex structure makes biofilms challenging to study without disruption. To address this limitation, we developed and demonstrated oxygen-sensitive luminescent nanosensors that can be incorporated into biofilms for studying oxygen penetration, distribution, and antibiotic efficacy-demonstrated here with our sensors monitoring antibiotic impacts on metabolism in biofilms formed from clinical isolates. The significance of our research is in demonstrating not only a nondisruptive method for imaging and measuring oxygen in biofilms but also that this nanoparticle-based sensing platform can be modified to measure many different ions and small molecule analytes.

Dataset Information

An in silico structural, functional and phylogenetic analysis with three dimensional protein modeling of alkaline phosphatase enzyme of Pseudomonas aeruginosa.

Publications

An <i>in silico</i> structural, functional and phylogenetic analysis with three dimensional protein modeling of alkaline phosphatase enzyme of <i>Pseudomonas aeruginosa</i>.

Similar Datasets

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