Mutational mapping of the transmembrane binding site of the G-protein coupled receptor TGR5 and binding mode prediction of TGR5 agonists

European Journal of Medicinal Chemistry

Volumn 104, Issue , 2015, Pages 57-72

  Gertzen, Christoph G W ^a   Spomer, Lina ^b   Smits, Sander H J ^c   Haüssinger, Dieter ^b   Keitel, Verena ^b   Gohlke, Holger ^a  

^a Institute for Pharmaceutical and Medicinal Chemistry   (Germany)

^b Clinic for Gastroenterology   (Germany)

^c HEINRICH HEINE UNIVERSITY   (Germany)

Author keywords

7 Helix receptor; Cyclic AMP; Molecular docking; Molecular dynamics simulations; Quantitative structure activity relationship; Structure model

Indexed keywords

AGENTS INTERACTING WITH TRANSMITTER, HORMONE OR DRUG RECEPTORS; CHOLANE DERIVATIVE; FORSKOLIN; G PROTEIN COUPLED RECEPTOR; G PROTEIN COUPLED RECEPTOR TGR5; G PROTEIN COUPLED RECEPTOR TGR5 AGONIST; HYDROGEN; HYDROXYL GROUP; SODIUM CHLORIDE; TAURINE DERIVATIVE; TAUROCHENODEOXYCHOLIC ACID; TAUROLITHOCHOLIC ACID; TAUROURSODEOXYCHOLIC ACID; UNCLASSIFIED DRUG; BILE ACID; GPBAR1 PROTEIN, HUMAN;

AGONIST POTENCY; ANIMAL CELL; ARTICLE; CELLULAR DISTRIBUTION; CONTROLLED STUDY; DRUG BINDING SITE; DRUG EFFICACY; DRUG RECEPTOR BINDING; DRUG SCREENING; EMBRYO; EXTRACELLULAR SPACE; FEMALE; HUMAN; HUMAN CELL; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MUTATION; MUTATIONAL ANALYSIS; NONHUMAN; PREDICTION; PROTEIN FUNCTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR AFFINITY; AGONISTS; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; DOSE RESPONSE; DRUG EFFECTS; HEK293 CELL LINE; SYNTHESIS;

BILE ACIDS AND SALTS; BINDING SITES; DOSE-RESPONSE RELATIONSHIP, DRUG; HEK293 CELLS; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, G-PROTEIN-COUPLED;

EID: 84943375737     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2015.09.024     Document Type: Article

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