Exploring molecular mechanisms of paradoxical activation in the braf kinase dimers: Atomistic simulations of conformational dynamics and modeling of allosteric communication networks and signaling pathways

PLoS ONE

Volumn 11, Issue 11, 2016, Pages

  Tse, Amanda ^a   Verkhivker, Gennady M ^a  

^a CHAPMAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

B RAF KINASE; B RAF KINASE INHIBITOR; DABRAFENIB; DIMER; MONOMER; N [3 (5 CHLORO 1H PYRROLO[2,3 B]PYRIDINE 3 CARBONYL) 2,4 DIFLUOROPHENYL]PROPANESULFONAMIDE; PLX 7904; UNCLASSIFIED DRUG; VEMURAFENIB; LIGAND; PROTEIN BINDING; PROTEIN KINASE INHIBITOR;

ALLOSTERISM; ARTICLE; COEVOLUTION; COMPLEX FORMATION; CONCEPTUAL FRAMEWORK; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; DIMERIZATION; DRUG MECHANISM; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENZYME ACTIVATION; ENZYME ACTIVITY; ENZYME BINDING; ENZYME CONFORMATION; ENZYME INACTIVATION; MOLECULAR DYNAMICS; PROTEIN INTERACTION; SIGNAL TRANSDUCTION; STRUCTURAL MODEL; STRUCTURE ACTIVITY RELATION; WILD TYPE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; HUMAN; METABOLISM; MOLECULAR MODEL; PROTEIN CONFORMATION; PROTEIN MULTIMERIZATION;

ALLOSTERIC REGULATION; BINDING SITES; ENZYME ACTIVATION; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; PROTEIN MULTIMERIZATION; PROTO-ONCOGENE PROTEINS B-RAF; SIGNAL TRANSDUCTION; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84995906217     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0166583     Document Type: Article

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