Insights into the structural perturbations of spliced variants of CD44: a modeling and simulation approach

Journal of Biomolecular Structure & Dynamics
Shanaya PatelRakesh Rawal

Abstract

Transient interactions between cancer stem cells and components of the tumor microenvironment initiate various signaling pathways crucial for carcinogenesis. Predominant hyaluronan (HA) receptor, CD44 is structurally and functionally one of the most variable cell surface receptors having the potential to generate a diverse repertory of CD44 isoforms by alternative splicing of variant exons and post-translational modifications. A structurally distinctive variant of CD44, CD44v10, has an inevitable role in malignant progression, invasion, and metastasis. This can be attributed to the binding of HA with CD44v10, which demonstrates a completely different behavioral pattern as compared to the other spliced variants of CD44 molecule. Absence of a comprehensively predicted crystal structure of human CD44s and CD44v10 is an impediment in understanding the resultant structural alterations caused by the binding of HA. Thus, in this study, we aim to predict the CD44s and CD44v10 structures to their closest native confirmation and study the HA binding-induced structural perturbations using homology modeling, molecular docking, and MD simulation approach. The results depicted that modeled 3D structures of CD44s and CD44v10 isoforms were fou...Continue Reading

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Citations

Dec 21, 2019·Cancer Cell International·Wei-Zhao PengJian-Zheng Jie
Jan 18, 2020·International Journal of Molecular Sciences·Kun-Lin ChenShu-Wei Chang

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Methods Mentioned

BETA
glycosylation
protein folding
interaction studies
glycosylations

Software Mentioned

PROCHECK
BLAST
VERIFY3D
MM
Schrödinger
Ligplot
Maestro
ERRAT2
AA
OPLS

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