Computational Study of gleevec and G6G reveals molecular determinants of kinase inhibitor selectivity

Journal of the American Chemical Society

Volumn 136, Issue 42, 2014, Pages 14753-14762

  Lin, Yen Lin ^a   Meng, Yilin ^a   Huang, Lei ^a   Roux, Benoît ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CONFORMATIONS; ENZYME INHIBITION; FREE ENERGY; FUNCTIONAL GROUPS; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

BINDING AFFINITIES; BINDING SELECTIVITY; BINDING SPECIFICITIES; COMPUTATIONAL STUDIES; CONFORMATIONAL SELECTION; DISPERSIVE INTERACTIONS; FREE ENERGY SIMULATIONS; MOLECULAR DETERMINANTS;

BINDING ENERGY;

ABELSON KINASE; C SRC KINASE; FUNCTIONAL GROUP; G6G; IMATINIB; PHOSPHOTRANSFERASE; PHOSPHOTRANSFERASE INHIBITOR; PYRIDINE; TRIAZINE; UNCLASSIFIED DRUG; CSK TYROSINE-PROTEIN KINASE; PROTEIN KINASE INHIBITOR; PROTEIN TYROSINE KINASE; SOLVENT;

ARTICLE; BINDING AFFINITY; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; DRUG BINDING; DRUG BINDING SITE; ENERGY COST; MOLECULAR DYNAMICS; THERMODYNAMICS; AMINO ACID SEQUENCE; ANTAGONISTS AND INHIBITORS; CHEMISTRY; ENZYME SPECIFICITY; METABOLISM; PROTEIN CONFORMATION;

AMINO ACID SEQUENCE; IMATINIB MESYLATE; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; PROTO-ONCOGENE PROTEINS C-ABL; SOLVENTS; SRC-FAMILY KINASES; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84908391622     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja504146x     Document Type: Article

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