Fluorine in PDB 4l9i: Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine

All present enzymatic activity of Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine:
2.7.11.14;

The structure of Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine, PDB code: 4l9i was solved by K.T.Homan, J.J.G.Tesmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.93 / 2.32
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.788, 122.089, 152.892, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.1

The structure of Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine (pdb code 4l9i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine, PDB code: 4l9i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:55.9 occ:1.00 FAA A:8PR601 0.0 55.9 1.0 CAR A:8PR601 1.4 54.4 1.0 CAB A:8PR601 2.4 54.6 1.0 CAC A:8PR601 2.4 54.9 1.0 CD2 A:LEU218 3.1 49.0 1.0 CAE A:8PR601 3.7 55.3 1.0 CAF A:8PR601 3.7 56.2 1.0 O A:GLY199 3.8 55.0 1.0 N A:GLY199 3.9 56.2 1.0 C A:GLY199 3.9 56.9 1.0 CE A:LYS216 4.2 49.6 1.0 CAT A:8PR601 4.2 55.4 1.0 CA A:GLY199 4.2 56.6 1.0 O A:HOH900 4.2 44.2 1.0 CG A:LYS216 4.3 47.0 1.0 C A:PHE198 4.4 56.0 1.0 NZ A:LYS216 4.5 51.3 1.0 N A:GLU200 4.5 56.3 1.0 CG A:LEU218 4.5 46.3 1.0 N A:GLY196 4.6 61.3 1.0 CD A:LYS216 4.9 48.0 1.0 CB A:PHE198 4.9 57.7 1.0 N A:PHE198 4.9 57.5 1.0 CA A:PHE198 4.9 57.2 1.0

Fluorine binding site 2 out of 2 in the Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:59.8 occ:1.00 FAA B:8PR601 0.0 59.8 1.0 CAR B:8PR601 1.3 60.4 1.0 CAB B:8PR601 2.4 60.8 1.0 CAC B:8PR601 2.4 60.5 1.0 O B:GLY199 3.4 56.9 1.0 C B:GLY199 3.5 56.1 1.0 CAE B:8PR601 3.6 61.3 1.0 CAF B:8PR601 3.7 60.7 1.0 N B:GLY199 4.0 60.0 1.0 CG B:LYS216 4.0 46.4 1.0 N B:GLU200 4.0 53.6 1.0 CA B:GLY199 4.0 58.1 1.0 CD B:LYS216 4.1 49.2 1.0 CE B:LYS216 4.1 52.9 1.0 CD2 B:LEU218 4.2 44.6 1.0 CAT B:8PR601 4.2 60.8 1.0 CA B:GLY196 4.3 80.0 1.0 N B:GLY196 4.4 82.2 1.0 CA B:GLU200 4.5 53.0 1.0 NZ B:LYS216 4.5 56.5 1.0 C B:GLU200 4.6 48.0 1.0 CG2 B:VAL201 4.6 43.4 1.0 O B:GLU200 4.7 43.9 1.0 C B:PHE198 4.9 61.6 1.0

K.T.Homan, E.Wu, M.W.Wilson, P.Singh, S.D.Larsen, J.J.Tesmer. Structural and Functional Analysis of G Protein-Coupled Receptor Kinase Inhibition By Paroxetine and A Rationally Designed Analog. Mol.Pharmacol. V. 85 237 2014.
ISSN: ISSN 0026-895X
PubMed: 24220010
DOI: 10.1124/MOL.113.089631