Relative contributions of desolvation, inter- and intramolecular interactions to binding affinity in protein kinase systems

Journal of Computational Chemistry

Volumn 26, Issue 7, 2005, Pages 668-681

  Sims, Peter A ^a   Wong, Chung F ^b   Vuga, Danka ^c   McCammon, J Andrew ^d   Sefton, Bartholomew M ^c  

^a HARVARD UNIVERSITY   (United States)

^b UNIVERSITY OF MISSOURI ST LOUIS   (United States)

^c SALK INSTITUTE FOR BIOLOGICAL STUDIES   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Binding affinity; CDK2; Deschloroflavopiridol; LCK; PKA; PKI; Poisson model; PP2; Solvent mediated intramolecular interactions

Indexed keywords

BINDING AFFINITY; CDK2; DESCHLOROFLAVOPIRIDOL; LCK; PKA; PKI; POISSON MODEL; PP2; SOLVENT-MEDIATED INTRMOLECULAR INTERACTIONS;

ELECTROSTATICS; FREE ENERGY; MATHEMATICAL MODELS; POISSON DISTRIBUTION; SENSITIVITY ANALYSIS; SOLVENTS;

ENZYMES;

CYCLIN DEPENDENT KINASE; CYCLIN DEPENDENT KINASE 2; DESCHLOROFLAVOPIRIDOL; FLAVONOID; PIPERIDINE DERIVATIVE; PROTEIN KINASE; PROTEIN KINASE INHIBITOR; PROTEIN KINASE LCK;

ALGORITHM; AMINO ACID SEQUENCE; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; DRUG ANTAGONISM; ELECTRICITY; MOLECULAR GENETICS; POISSON DISTRIBUTION; PROTEIN BINDING;

ALGORITHMS; AMINO ACID SEQUENCE; CDC2-CDC28 KINASES; CYCLIN-DEPENDENT KINASE 2; ELECTROSTATICS; FLAVONOIDS; LYMPHOCYTE SPECIFIC PROTEIN TYROSINE KINASE P56(LCK); MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; MOLECULAR STRUCTURE; PIPERIDINES; POISSON DISTRIBUTION; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PROTEIN KINASES;

EID: 17844365027     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20207     Document Type: Article

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