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Homology modeling and docking studies of ENPP4: a BCG activated tumoricidal macrophage protein
- Source :
- Lipids in Health and Disease
- Publisher :
- Springer Nature
-
Abstract
- Background The 3D structure and functions of ENPP4, a protein expressed on the surface of Bacillus Calmette–Guerin (BCG)-activated macrophages, are unknown. In this study, we analyzed the 3D structure of ENPP4 and determined its tumoricidal effects on MCA207 cells. Results Homology modeling showed that Arg305, Tyr341, Asn291, and Asn295 are important residues in substrate, adenosine triphosphate (ATP), binding. A molecular dynamics study was also carried out to study the stability of ENPP4 (including zinc atoms) as well as its ligand–enzyme complex. BCG increased ENPP4 expression in macrophages, and specific blocking of ENPP4 in BCG-activated macrophages (BAMs) significantly reduced their cytotoxicity against MCA207 cells. Conclusions These results indicate that zinc remains inside the ENPP4 protein, a BCG activated tumoricidal macrophage protein, throughout the simulation. Important information for the design of new inhibitors was obtained. Electronic supplementary material The online version of this article (doi:10.1186/s12944-016-0189-4) contains supplementary material, which is available to authorized users.
- Subjects :
- 0301 basic medicine
DNA, Complementary
Endocrinology, Diabetes and Metabolism
Molecular Sequence Data
Clinical Biochemistry
Sequence alignment
Molecular Docking Simulation
Antibodies
Anti-tumor activity
Substrate Specificity
law.invention
03 medical and health sciences
chemistry.chemical_compound
Endocrinology
law
Catalytic Domain
Animals
Amino Acid Sequence
Homology modeling
Peptide sequence
Phylogeny
ENPP4 protein
Biochemistry, medical
biology
Phosphoric Diester Hydrolases
Macrophages
Research
Biochemistry (medical)
Reproducibility of Results
Mycobacterium bovis
Recombinant Proteins
Mice, Inbred C57BL
030104 developmental biology
Biochemistry
chemistry
Structural Homology, Protein
Docking (molecular)
Molecular docking
biology.protein
Recombinant DNA
Female
Antibody
Sequence Alignment
Software
DNA
Subjects
Details
- Language :
- English
- ISSN :
- 1476511X
- Volume :
- 15
- Issue :
- 1
- Database :
- OpenAIRE
- Journal :
- Lipids in Health and Disease
- Accession number :
- edsair.doi.dedup.....8bcea4b51e8ff535af421ea457e5855d
- Full Text :
- https://doi.org/10.1186/s12944-016-0189-4