Conformational flexibility, binding energy, role of salt bridge and alanine-mutagenesis for c-Abl kinase complex

Journal of Molecular Modeling

Volumn 18, Issue 5, 2012, Pages 1679-1689

  Dubey, Kshatresh Dutta ^a   Ojha, Rajendra Prasad ^a  

^a D D U GORAKHPUR UNIVERSITY   (India)

Author keywords

Alanine mutagenesis; MM PBSA method; Molecular Dynamics Simulations; Protein hydration; Salt bridge

Indexed keywords

ABELSON KINASE; ALANINE; GLUTAMIC ACID; IMATINIB; LIGAND; LYSINE;

ARTICLE; CHRONIC MYELOID LEUKEMIA; COMPLEX FORMATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DRUG PROTEIN BINDING; DRUG RECEPTOR BINDING; ENERGY; ENZYME CONFORMATION; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR STABILITY; MUTAGENESIS; PRIORITY JOURNAL; SIMULATION;

ALANINE; BINDING SITES; GLUTAMIC ACID; HUMANS; HYDROGEN BONDING; LEUKEMIA, MYELOGENOUS, CHRONIC, BCR-ABL POSITIVE; LIGANDS; LYSINE; MOLECULAR DYNAMICS SIMULATION; MUTAGENESIS; PIPERAZINES; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; PROTO-ONCOGENE PROTEINS C-ABL; PYRIMIDINES; SALTS; THERMODYNAMICS;

EID: 84861235719     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1199-9     Document Type: Article

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