Structure-function analysis of the conserved tyrosine and diverse π-stacking among class I histone deacetylases: A QM (DFT)/MM MD study

Journal of Chemical Information and Modeling

Volumn 54, Issue 11, 2014, Pages 3162-3171

  Zhou, Jingwei ^a   Xie, Hujun ^b   Liu, Zhihong ^a   Luo, Hai Bin ^a   Wu, Ruibo ^a  

^a SUN YAT SEN UNIVERSITY   (China)

^b ZHEJIANG GONGSHANG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDES; CHELATION; DESIGN FOR TESTABILITY;

HISTONE DEACETYLASES; PHENYLALANINE RESIDUES; QM/MM MD SIMULATIONS; REGULATORY MECHANISM; SELECTIVE INHIBITORS; STATE-OF-THE-ART APPROACH; STRUCTURE-FUNCTION ANALYSIS; STRUCTURE-FUNCTION RELATIONSHIP;

AMINO ACIDS;

BENZAMIDE DERIVATIVE; HISTONE DEACETYLASE; HISTONE DEACETYLASE INHIBITOR; LIGAND; PROTON; TYROSINE;

ACETYLATION; BIOCATALYSIS; CHEMISTRY; HYDROGEN BOND; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; QUANTUM THEORY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

ACETYLATION; BENZAMIDES; BIOCATALYSIS; HISTONE DEACETYLASE INHIBITORS; HISTONE DEACETYLASES; HYDROGEN BONDING; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTONS; QUANTUM THEORY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; TYROSINE;

EID: 84913581030     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500513n     Document Type: Article

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