Fluorine in PDB 5wg3: Human GRK2 in Complex with Gbetagamma Subunits and CCG258748

All present enzymatic activity of Human GRK2 in Complex with Gbetagamma Subunits and CCG258748:
2.7.11.15;

The structure of Human GRK2 in Complex with Gbetagamma Subunits and CCG258748, PDB code: 5wg3 was solved by R.Bouley, J.J.G.Tesmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.07 / 2.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	61.267, 241.569, 214.813, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 24.8

The structure of Human GRK2 in Complex with Gbetagamma Subunits and CCG258748 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 CCG258748 (pdb code 5wg3). 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 CCG258748, PDB code: 5wg3:

Fluorine binding site 1 out of 1 in the Human GRK2 in Complex with Gbetagamma Subunits and CCG258748


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 CCG258748 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:94.0 occ:1.00 F01 A:AFM701 0.0 94.0 1.0 C02 A:AFM701 1.4 84.7 1.0 C03 A:AFM701 2.4 80.3 1.0 C24 A:AFM701 2.4 90.8 1.0 O33 A:AFM701 2.6 99.5 1.0 C25 A:AFM701 2.8 94.8 1.0 O A:GLY203 3.2 0.7 1.0 C A:GLY203 3.2 93.1 1.0 N A:GLY203 3.3 0.7 1.0 CA A:GLY203 3.5 1.0 1.0 C04 A:AFM701 3.6 91.4 1.0 C23 A:AFM701 3.6 93.3 1.0 CD2 A:LEU222 3.7 85.5 1.0 N A:GLU204 3.8 85.8 1.0 CA A:GLY200 4.0 89.2 1.0 C A:PHE202 4.1 0.4 1.0 N A:GLY200 4.1 87.0 1.0 C05 A:AFM701 4.1 95.1 1.0 N26 A:AFM701 4.2 94.1 1.0 CA A:GLU204 4.4 82.2 1.0 CE A:LYS220 4.4 92.9 1.0 N A:PHE202 4.4 0.0 1.0 O A:GLU204 4.5 75.3 1.0 C A:GLY200 4.5 1.0 1.0 O A:CYS221 4.5 0.3 1.0 C A:GLU204 4.6 75.0 1.0 CA A:PHE202 4.6 0.1 1.0 CG A:LYS220 4.7 70.2 1.0 O A:PHE202 4.8 0.2 1.0 CB A:PHE202 4.8 0.4 1.0 N A:GLY201 4.8 0.3 1.0 CG2 A:VAL205 4.9 81.0 1.0 O A:GLY200 5.0 0.0 1.0

R.Bouley, H.V.Waldschmidt, M.C.Cato, A.Cannavo, J.Song, J.Y.Cheung, X.Q.Yao, W.J.Koch, S.D.Larsen, J.J.G.Tesmer. Structural Determinants Influencing the Potency and Selectivity of Indazole-Paroxetine Hybrid G Protein-Coupled Receptor Kinase 2 Inhibitors. Mol. Pharmacol. V. 92 707 2017.
ISSN: ESSN 1521-0111
PubMed: 29070696
DOI: 10.1124/MOL.117.110130