Fluorine in PDB 3pvw: Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A)

All present enzymatic activity of Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A):
2.7.11.15;

The structure of Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A), PDB code: 3pvw was solved by D.M.Thal, J.J.Tesmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.49
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	187.564, 74.227, 123.346, 90.00, 115.65, 90.00
R / Rfree (%)	23.7 / 28.5

The binding sites of Fluorine atom in the Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A) (pdb code 3pvw). 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 GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A), PDB code: 3pvw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A) within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:85.9 occ:1.00 F33 A:QRX800 0.0 85.9 1.0 C32 A:QRX800 1.4 84.6 1.0 C31 A:QRX800 2.4 84.6 1.0 C27 A:QRX800 2.4 83.7 1.0 C26 A:QRX800 2.9 82.1 1.0 N24 A:QRX800 3.3 81.2 1.0 C28 A:QRX800 3.6 84.5 1.0 C30 A:QRX800 3.6 84.7 1.0 CA A:GLY201 3.9 0.8 1.0 C23 A:QRX800 4.0 79.5 1.0 N A:GLY201 4.1 98.7 1.0 C29 A:QRX800 4.1 84.5 1.0 O25 A:QRX800 4.2 80.0 1.0 CE2 A:PHE202 4.2 0.3 1.0 CZ A:PHE202 4.3 0.2 1.0 CD2 A:PHE202 4.5 0.5 1.0 CE1 A:PHE202 4.6 0.3 1.0 C A:GLY201 4.7 0.2 1.0 N A:PHE202 4.7 0.7 1.0 F34 A:QRX800 4.7 86.2 1.0 CG A:PHE202 4.9 0.1 1.0 CD1 A:PHE202 4.9 0.4 1.0 C19 A:QRX800 5.0 77.4 1.0

Fluorine binding site 2 out of 2 in the Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD103A) within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:86.2 occ:1.00 F34 A:QRX800 0.0 86.2 1.0 C28 A:QRX800 1.3 84.5 1.0 C27 A:QRX800 2.4 83.7 1.0 C29 A:QRX800 2.4 84.5 1.0 C26 A:QRX800 2.8 82.1 1.0 N24 A:QRX800 3.5 81.2 1.0 CA A:GLY337 3.6 81.7 1.0 C32 A:QRX800 3.6 84.6 1.0 C30 A:QRX800 3.6 84.7 1.0 OE2 A:GLU239 3.9 86.4 1.0 CB A:LEU235 4.1 99.3 1.0 C31 A:QRX800 4.1 84.6 1.0 O A:LEU235 4.1 94.3 1.0 C A:LEU235 4.2 96.8 1.0 O A:GLY337 4.3 85.0 1.0 CD A:GLU239 4.4 83.7 1.0 C A:GLY337 4.4 82.8 1.0 N A:ALA236 4.4 98.0 1.0 CB A:GLU239 4.6 86.0 1.0 CA A:LEU235 4.7 98.8 1.0 N A:GLY337 4.7 79.3 1.0 CG A:GLU239 4.7 83.6 1.0 F33 A:QRX800 4.7 85.9 1.0 CD2 A:LEU235 4.8 97.7 1.0 C23 A:QRX800 4.8 79.5 1.0 CA A:ALA236 4.8 96.7 1.0 OD1 A:ASP335 4.9 81.8 1.0 CG A:LEU235 4.9 0.6 1.0

D.M.Thal, R.Y.Yeow, C.Schoenau, J.Huber, J.J.Tesmer. Molecular Mechanism of Selectivity Among G Protein-Coupled Receptor Kinase 2 Inhibitors. Mol.Pharmacol. V. 80 294 2011.
ISSN: ISSN 0026-895X
PubMed: 21596927
DOI: 10.1124/MOL.111.071522