Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: Application to the agonist interaction of the human dopamine D2 receptor

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 3, 2013, Pages 277-291

  Malo, Marcus ^a   Persson, Ronnie ^a   Svensson, Peder ^b,d   Luthman, Kristina ^a   Brive, Lars ^a,c  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

^b NeuroSearch Sweden AB   (Sweden)

^c Cygnal Bioscience   (Sweden)

^d ASTRAZENECA R AND D   (Sweden)

Author keywords

7TM; Agonist; GPCR; Ligand binding; Membrane protein; Receptor modeling; Structure prediction

Indexed keywords

AMINES; BINDING ENERGY; BIOLOGICAL MEMBRANES; COMPLEXATION; FORECASTING; MONTE CARLO METHODS; PROTEINS;

3D STRUCTURE; 7TM; AGONIST; DOPAMINE; G PROTEIN COUPLED RECEPTORS; LIGAND BINDING; MEMBRANE PROTEINS; RECEPTOR MODELING; STRUCTURE PREDICTION; TORSION SPACE;

LIGANDS;

1 AMINOMETHYL 5,6 DIHYDROXY 3 PHENYLISOCHROMAN; 2,3,4,5 TETRAHYDRO 7,8 DIHYDROXY 1 PHENYL 1H 3 BENZAZEPINE; APOMORPHINE; BETA 1 ADRENERGIC RECEPTOR; DOPAMINE; DOPAMINE 2 RECEPTOR; DOPAMINE 2 RECEPTOR STIMULATING AGENT; DOPAMINE RECEPTOR STIMULATING AGENT; DOXANTHRINE; MEMBRANE PROTEIN; QUINPIROLE; SUMANIROLE; TALIPEXOLE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; COMPLEX FORMATION; DRUG STRUCTURE; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR MODEL; MONTE CARLO METHOD; PRIORITY JOURNAL; PROTEIN STRUCTURE; QUALITY CONTROL; SEQUENCE HOMOLOGY; SEVEN TRANSMEMBRANE HELIX;

EID: 84880696788     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9640-z     Document Type: Article

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