Fluorine in PDB 5he1: Human GRK2 in Complex with Gbetagamma Subunits and CCG224062

All present enzymatic activity of Human GRK2 in Complex with Gbetagamma Subunits and CCG224062:
2.7.11.15;

The structure of Human GRK2 in Complex with Gbetagamma Subunits and CCG224062, PDB code: 5he1 was solved by M.C.Cato, J.J.G.Tesmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	62.023, 241.364, 212.970, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 25

The structure of Human GRK2 in Complex with Gbetagamma Subunits and CCG224062 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Human GRK2 in Complex with Gbetagamma Subunits and CCG224062 (pdb code 5he1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human GRK2 in Complex with Gbetagamma Subunits and CCG224062, PDB code: 5he1:

Fluorine binding site 1 out of 1 in the Human GRK2 in Complex with Gbetagamma Subunits and CCG224062


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human GRK2 in Complex with Gbetagamma Subunits and CCG224062 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:0.7 occ:1.00 F A:ZS2701 0.0 0.7 1.0 C8 A:ZS2701 1.3 0.9 1.0 C9 A:ZS2701 2.4 0.8 1.0 C7 A:ZS2701 2.4 1.0 1.0 O1 A:ZS2701 2.5 0.5 1.0 C11 A:ZS2701 2.8 0.4 1.0 C A:GLY203 3.3 87.1 1.0 N A:GLY203 3.3 92.3 1.0 O A:GLY203 3.3 98.2 1.0 CD2 A:LEU222 3.4 0.6 1.0 CA A:GLY203 3.6 87.7 1.0 C6 A:ZS2701 3.7 0.9 1.0 C10 A:ZS2701 3.7 0.9 1.0 N A:GLU204 3.8 81.4 1.0 N2 A:ZS2701 4.1 0.9 1.0 C5 A:ZS2701 4.2 0.6 1.0 N A:GLY200 4.2 0.7 1.0 C A:PHE202 4.2 98.3 1.0 CA A:GLU204 4.3 83.6 1.0 CA A:GLY200 4.3 0.0 1.0 CG A:LYS220 4.5 81.6 1.0 N3 A:ZS2701 4.5 0.6 1.0 CD A:LYS220 4.7 81.5 1.0 N A:PHE202 4.7 0.1 1.0 C A:GLY200 4.7 0.8 1.0 C A:GLU204 4.7 80.7 1.0 CE A:LYS220 4.7 83.8 1.0 O A:GLU204 4.8 85.5 1.0 CA A:PHE202 4.8 0.5 1.0 O A:GLY200 4.8 0.9 1.0 CG A:LEU222 4.9 97.7 1.0 CB A:PHE202 5.0 0.8 1.0

H.V.Waldschmidt, K.T.Homan, O.Cruz-Rodriguez, M.C.Cato, J.Waninger-Saroni, K.M.Larimore, A.Cannavo, J.Song, J.Y.Cheung, P.D.Kirchhoff, W.J.Koch, J.J.Tesmer, S.D.Larsen. Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors. J.Med.Chem. V. 59 3793 2016.
ISSN: ISSN 0022-2623
PubMed: 27050625
DOI: 10.1021/ACS.JMEDCHEM.5B02000