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Structure paper

TitleStructure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 3793-3807, Year 2016
Publish dateJan 5, 2016 (structure data deposition date)
AuthorsWaldschmidt, H.V. / Homan, K.T. / Cruz-Rodriguez, O. / Cato, M.C. / Waninger-Saroni, J. / Larimore, K.M. / Cannavo, A. / Song, J. / Cheung, J.Y. / Kirchhoff, P.D. ...Waldschmidt, H.V. / Homan, K.T. / Cruz-Rodriguez, O. / Cato, M.C. / Waninger-Saroni, J. / Larimore, K.M. / Cannavo, A. / Song, J. / Cheung, J.Y. / Kirchhoff, P.D. / Koch, W.J. / Tesmer, J.J. / Larsen, S.D.
External linksJ. Med. Chem. / PubMed:27050625
MethodsX-ray diffraction
Resolution2.56 - 3.15 Å
Structure data

PDB-5he0:
Bovine GRK2 in complex with Gbetagamma subunits and CCG215022
Method: X-RAY DIFFRACTION / Resolution: 2.56 Å

PDB-5he1:
Human GRK2 in complex with Gbetagamma subunits and CCG224062
Method: X-RAY DIFFRACTION / Resolution: 3.15 Å

PDB-5he2:
Bovine GRK2 in complex with Gbetagamma subunits and CCG224406
Method: X-RAY DIFFRACTION / Resolution: 2.79 Å

PDB-5he3:
Bovine GRK2 in complex with Gbetagamma subunits and CCG224411
Method: X-RAY DIFFRACTION / Resolution: 2.74 Å

Chemicals

ChemComp-453:
(4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-ZS2:
(4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

ChemComp-MG:
Unknown entry

ChemComp-F0S:
(4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

ChemComp-FF1:
(4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

Source
  • bos taurus (cattle)
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / RGS / kinase / PH / WD-40 / inhibitor complex / TRANSFERASE-TRANSFERASE INHIBITOR complex

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