Computational Sampling of a Cryptic Drug Binding Site in a Protein Receptor: Explicit Solvent Molecular Dynamics and Inhibitor Docking to p38 MAP Kinase

Journal of Molecular Biology

Volumn 359, Issue 1, 2006, Pages 202-214

  Frembgen Kesner, Tamara ^a   Elcock, Adrian H ^a  

^a UNIVERSITY OF IOWA   (United States)

Author keywords

AutoDock; BIRB796; cryptic binding sites; molecular dynamics simulations; p38 MAP kinase

Indexed keywords

DORAMAPIMOD; MITOGEN ACTIVATED PROTEIN KINASE P38; MITOGEN ACTIVATED PROTEIN KINASE P38 INHIBITOR; PROTEIN RECEPTOR; RECEPTOR; SOLVENT; UNCLASSIFIED DRUG; ENZYME INHIBITOR; LIGAND;

ARTICLE; CALCULATION; CONFORMATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DRUG BINDING SITE; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SIMULATION; ANIMAL; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; DRUG DESIGN; GENETICS; HUMAN; METABOLISM; MOLECULAR GENETICS; MOUSE; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

RUMEX;

ANIMALS; BINDING SITES; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; LIGANDS; MICE; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; MOLECULAR STRUCTURE; P38 MITOGEN-ACTIVATED PROTEIN KINASES; PROTEIN CONFORMATION; SOLVENTS;

EID: 33745880692     PISSN: 00222836     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmb.2006.03.021     Document Type: Article

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