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TitleBiophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 3446-, Year 2013
Publish dateMar 1, 2013 (structure data deposition date)
AuthorsChristopher, J. / Brown, J. / Dore, A. / Errey, J. / Koglin, M. / Marshall, F.H. / Myszka, D. / Rich, R.L. / Tate, C.G. / Tehan, B. ...Christopher, J. / Brown, J. / Dore, A. / Errey, J. / Koglin, M. / Marshall, F.H. / Myszka, D. / Rich, R.L. / Tate, C.G. / Tehan, B. / Warne, T. / Congreve, M.
External linksJ. Med. Chem. / PubMed:23517028
MethodsX-ray diffraction
Resolution2.7 - 2.8 Å
Structure data

PDB-3zpq:
Thermostabilised turkey beta1 adrenergic receptor with 4-(piperazin-1- yl)-1H-indole bound (compound 19)
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-3zpr:
Thermostabilised turkey beta1 adrenergic receptor with 4-methyl-2-(piperazin-1-yl) quinoline bound
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-Y01:
CHOLESTEROL HEMISUCCINATE

ChemComp-2CV:
HEGA-10 / detergent*YM

ChemComp-XF5:
4-(PIPERAZIN-1-YL)-1H-INDOLE

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-3WC:
4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE

Source
  • meleagris gallopavo (turkey)
KeywordsMEMBRANE PROTEIN / GPCR / FRAGMENT SCREENING / ARYL PIPERAZINE / STRUCTURE BASED DRUG DESIGN

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