Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bovine G Protein Coupled Receptor Kinase 1 in Complex with Paroxetine, PDB code: 4l9i:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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 B:Cl602 b:49.8 occ:1.00 N B:LEU166 3.2 29.1 1.0 O B:HOH746 3.2 46.9 1.0 CG B:LEU166 3.6 31.8 1.0 NE2 A:GLN173 3.7 30.6 1.0 CB B:LEU166 3.8 30.2 1.0 CB B:SER165 3.8 30.0 1.0 CA B:SER165 3.9 30.3 1.0 NH2 A:ARG170 3.9 34.9 1.0 CD1 B:LEU166 4.0 33.0 1.0 C B:SER165 4.0 29.6 1.0 CA B:LEU166 4.1 29.4 1.0 O B:HOH778 4.3 50.3 1.0 OE1 A:GLN173 4.4 31.5 1.0 CD A:GLN173 4.5 30.3 1.0 CE2 B:TYR167 4.5 29.2 1.0 CD2 B:TYR167 4.6 28.3 1.0 OG B:SER165 4.8 29.1 1.0 CD2 B:LEU166 4.9 32.4 1.0 N B:TYR167 5.0 27.6 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl603 b:31.1 occ:1.00 N A:LEU166 3.2 29.6 1.0 O B:HOH723 3.3 40.9 1.0 NH2 B:ARG170 3.4 34.8 1.0 NE2 B:GLN173 3.4 30.8 1.0 CB A:SER165 3.7 28.0 1.0 CA A:SER165 3.7 29.1 1.0 CG A:LEU166 3.8 34.1 1.0 CB A:LEU166 3.9 32.0 1.0 C A:SER165 4.0 28.8 1.0 OE1 B:GLN173 4.1 29.5 1.0 CA A:LEU166 4.2 30.6 1.0 CD B:GLN173 4.2 29.6 1.0 CD1 A:LEU166 4.4 35.2 1.0 CZ B:ARG170 4.5 33.2 1.0 OG A:SER165 4.6 26.6 1.0 CD1 A:TYR167 4.7 29.8 1.0 NE B:ARG170 4.8 31.1 1.0 CE1 A:TYR167 4.8 31.6 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