Fluorine in PDB 5wg5: Human GRK2 in Complex with Gbetagamma Subunits and CCG224061

All present enzymatic activity of Human GRK2 in Complex with Gbetagamma Subunits and CCG224061:
2.7.11.15;

The structure of Human GRK2 in Complex with Gbetagamma Subunits and CCG224061, PDB code: 5wg5 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)	39.98 / 3.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	61.022, 240.130, 211.611, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.2

The structure of Human GRK2 in Complex with Gbetagamma Subunits and CCG224061 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 CCG224061 (pdb code 5wg5). 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 CCG224061, PDB code: 5wg5:

Fluorine binding site 1 out of 1 in the Human GRK2 in Complex with Gbetagamma Subunits and CCG224061


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 CCG224061 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:96.9 occ:1.00 F A:ZSO701 0.0 96.9 1.0 C A:ZSO701 1.3 91.3 1.0 C1 A:ZSO701 2.4 86.5 1.0 C5 A:ZSO701 2.4 98.2 1.0 O A:GLY200 3.0 95.1 1.0 CD2 A:LEU222 3.2 70.8 1.0 C2 A:ZSO701 3.6 90.9 1.0 C4 A:ZSO701 3.6 96.3 1.0 C A:GLY203 3.6 82.6 1.0 CE A:LYS220 3.7 77.0 1.0 N A:GLU204 3.8 60.4 1.0 O A:GLY203 3.8 99.6 1.0 N A:GLY203 3.9 83.6 1.0 CA A:GLY203 4.0 83.9 1.0 C3 A:ZSO701 4.1 93.9 1.0 C A:GLY200 4.1 0.8 1.0 CG A:LYS220 4.1 48.2 1.0 CA A:GLU204 4.3 59.3 1.0 C A:GLU204 4.5 64.0 1.0 CD A:LYS220 4.5 57.8 1.0 N A:PHE202 4.5 0.5 1.0 CG2 A:VAL205 4.6 74.9 1.0 O A:GLU204 4.6 66.6 1.0 CG A:LEU222 4.7 55.4 1.0 NZ A:LYS220 4.8 90.3 1.0 C A:PHE202 4.8 94.6 1.0 CA A:GLY201 4.8 0.5 1.0 N A:GLY200 4.9 94.7 1.0 N A:GLY201 4.9 0.7 1.0 C A:GLY201 5.0 0.2 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