In silico data analyses of the hotspot mutations of CHM gene in choroideremia disease

Saber Imani; Iqra Ijaz; Marzieh Dehghan Shasaltaneh; Shangyi Fu; Jingliang Cheng; Junjiang Fu

doi:10.1016/j.dib.2018.04.023

In silico data analyses of the hotspot mutations of CHM gene in choroideremia disease

Data Brief. 2018 Apr 12:18:1217-1223. doi: 10.1016/j.dib.2018.04.023. eCollection 2018 Jun.

Authors

Saber Imani^{1

2}, Iqra Ijaz¹, Marzieh Dehghan Shasaltaneh^{3

4}, Shangyi Fu^{5

6}, Jingliang Cheng¹, Junjiang Fu^{1

7}

Affiliations

¹ Key Laboratory of Epigenetics and Oncology, Research Center for Preclinical Medicine, Southwest Medical University, Luzhou, Sichuan, China.
² Chemical Injuries Research Center, Baqiyatallah Medical Sciences University (BMSU), Tehran, Iran.
³ Laboratory of Neuro-organic Chemistry, Institute of Biochemistry and Biophysics (IBB), University of Tehran, Tehran, Iran.
⁴ Laboratory of Systems Biology and Bioinformatics (LBB), Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran.
⁵ The Honors College, University of Houston, Houston, TX, USA.
⁶ Department of Molecular and Human Genetics, Baylor College of Medicine, Houston, Texas 77030, USA.
⁷ Hunan Normal University Medical College, Changsha, Hunan, China.

Abstract

This data article provides compelling computational analysis of the hotspot CHM gene mutations that contribute to the progressive causativeness and susceptibility of Choroideremia in patients. We performed structural and molecular dynamics (MD) simulation analysis on abnormal states of the CHM protein caused by deleterious and disease-causing hotspot mutant forms of CHM: S89C, E177K, and V529H. Within 40 ns, MD simulation time composed of the E177K mutant shows conformational alteration especially in several parts of the variant. Mathematically, we applied eigenvector analysis to determine the modes of flexibility and atomic positional fluctuations that contribute significantly to the overall motion of the CHM protein in terms of structural alteration, free energy landscapes (FEL), entropy, enthalpy, and principal component analysis (PCA). The data described here are related to the article entitled "Molecular Genetics Characterization and Homology Modeling of the CHM Gene Mutation: A study on Its Association with Choroideremia" (Imani et al., 2018) [1].

Keywords: Choroideremia; In silico; Molecular dynamic simulation; Rab escort protein 1.