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| Content Provider | Springer Nature Link |
|---|---|
| Author | Qi, Zhitao Meng, Fancui Zhang, Qihuan Wang, Zisheng Qiao, Guo Xu, Wei Shao, Rong Chen, Chenglung |
| Copyright Year | 2017 |
| Abstract | Peptidoglycan (PGN) recognition proteins (PGRPs) are important pattern recognition receptors of the innate immune system. A number of PGRP splicing variants produced by alternative splicing of PGRP genes have been reported. However, several important aspects of interactions between PGRP splice variants and their ligands are still unclear. In the present study, three dimensional models of salamander PGRP1 (adPGRP1) and its splice variant (adPGRP1a) were constructed, and their key amino acids involved in interacting with PGNs were analyzed. The results revealed that adPGRP1a has a typical PGRPs structure containing five β-sheets and four α-helices, while adPGRP1 contained five β-sheets and only one α-helix due to the lack of 51 amino acids at its C-terminus. Molecular docking revealed that van der Waals and Coulombic interactions contributed to interactions in the protein–ligand complex. Further binding energy of adPGRP-PGNs computed by the MM-PBSA method revealed that adPGRP1a and adPGRP1 might selectively bind to different PGNs; the former might selectively bind Dap-type PGNs and the latter both types of PGNs. In addition, the binding energy of each residue of adPGRP1a and adPGRP1 was also calculated, revealing that residues involved in the interaction of protein–ligand complexes were different in adPGRP1a and adPGRP1. These results provided a first insight into the potential basis for interaction between PGRPs generated by alternative splicing and PGN derivatives. |
| Starting Page | 1 |
| Ending Page | 13 |
| Page Count | 13 |
| File Format | |
| ISSN | 16102940 |
| Journal | Journal of Molecular Modeling |
| Volume Number | 23 |
| Issue Number | 4 |
| e-ISSN | 09485023 |
| Language | English |
| Publisher | Springer Berlin Heidelberg |
| Publisher Date | 2017-03-24 |
| Publisher Place | Berlin, Heidelberg |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Chinese giant salamander PGRP Splice variants Molecular dynamics MM-PBSA Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications |
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