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Molecular Informatics

Volumn 30, Issue 11-12, 2011, Pages 950-959

A role for hydration in interleukin-2 inducible T cell kinase (Itk) selectivity

(2) Knegtel, Ronald M A a Robinson, Daniel D b

a VERTEX PHARMACEUTICALS (United States)

b Quatro House (United Kingdom)

Author keywords

Drug design; Itk; Kinase selectivity; Molecular Dynamics; WaterMap

Indexed keywords

ENZYMES; HYDRATION; MOLECULES; NITROGEN; T-CELLS;

ACTIVE SITE RESIDUES; AROMATIC RINGS; DIRECT INTERACTIONS; DRUG DESIGN; INDUCIBLE T CELL KINASE; INTERLEUKIN2 (IL2); KINASE INHIBITORS; KINASE SELECTIVITY; NITROGEN ATOM; WATERMAP;

MOLECULAR DYNAMICS;

INTERLEUKIN 2 INDUCIBLE T CELL KINASE INHIBITOR; NITROGEN; PHOSPHOTRANSFERASE INHIBITOR; UNCLASSIFIED DRUG; WATER;

AMINO ACID SEQUENCE; ARTICLE; CRYSTAL STRUCTURE; DRUG SCREENING; DRUG SELECTIVITY; DRUG STRUCTURE; ENZYME ACTIVE SITE; HUMAN; HYDRATION; MOLECULAR DYNAMICS; PRIORITY JOURNAL; REACTION ANALYSIS; SEQUENCE ANALYSIS; STRUCTURE ANALYSIS; THERMODYNAMICS;

EID: 83455200053 PISSN: 18681743 EISSN: 18681751 Source Type: Journal
DOI: 10.1002/minf.201100086 Document Type: Article

Times cited : (18)

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