Fluorine in PDB 3pvu: Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101)

All present enzymatic activity of Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101):
2.7.11.15;

The structure of Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101), PDB code: 3pvu 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 / 2.48
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	186.504, 73.502, 121.993, 90.00, 115.10, 90.00
R / Rfree (%)	22.6 / 27.4

The binding sites of Fluorine atom in the Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101) (pdb code 3pvu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101), PDB code: 3pvu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101)


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 (CMPD101) within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:99.4 occ:1.00 F32 A:QRW800 0.0 99.4 1.0 C31 A:QRW800 1.3 99.6 1.0 F33 A:QRW800 2.2 0.2 1.0 F34 A:QRW800 2.2 0.0 1.0 C26 A:QRW800 2.4 98.4 1.0 C27 A:QRW800 2.8 98.8 1.0 CD1 A:LEU338 3.3 94.1 1.0 C25 A:QRW800 3.7 96.5 1.0 C A:GLY337 3.8 90.9 1.0 CA A:GLY337 3.8 90.1 1.0 O A:GLY337 3.9 93.1 1.0 CD2 A:LEU235 4.0 0.4 1.0 C28 A:QRW800 4.1 98.5 1.0 N A:LEU338 4.3 89.3 1.0 C24 A:QRW800 4.4 93.0 1.0 CG A:LEU338 4.7 93.5 1.0 C30 A:QRW800 4.8 97.5 1.0 OD2 A:ASP335 4.8 92.8 1.0 N A:GLY337 4.9 87.4 1.0 CG A:LEU235 4.9 0.2 1.0 CB A:LEU235 4.9 0.1 1.0 C29 A:QRW800 5.0 98.2 1.0

Fluorine binding site 2 out of 3 in the Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101)


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 (CMPD101) within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:0.2 occ:1.00 F33 A:QRW800 0.0 0.2 1.0 C31 A:QRW800 1.3 99.6 1.0 F32 A:QRW800 2.2 99.4 1.0 F34 A:QRW800 2.2 0.0 1.0 C26 A:QRW800 2.4 98.4 1.0 C24 A:QRW800 2.8 93.0 1.0 C25 A:QRW800 2.9 96.5 1.0 CA A:GLY337 3.4 90.1 1.0 N23 A:QRW800 3.6 91.2 1.0 C27 A:QRW800 3.6 98.8 1.0 C A:GLY337 4.1 90.9 1.0 OE2 A:GLU239 4.2 92.2 1.0 OD1 A:ASP335 4.3 88.6 1.0 C30 A:QRW800 4.3 97.5 1.0 O A:GLY337 4.3 93.1 1.0 N A:GLY337 4.3 87.4 1.0 OD2 A:ASP335 4.4 92.8 1.0 CB A:LEU235 4.5 0.1 1.0 O A:LEU235 4.7 0.4 1.0 CD2 A:LEU235 4.8 0.4 1.0 CG A:ASP335 4.8 88.8 1.0 C28 A:QRW800 4.8 98.5 1.0 C A:LEU235 4.9 0.5 1.0 C21 A:QRW800 4.9 88.1 1.0 CE2 A:PHE202 4.9 0.9 1.0

Fluorine binding site 3 out of 3 in the Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Bovine GRK2 in Complex with Gbetagamma Subunits and A Selective Kinase Inhibitor (CMPD101) within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:0.0 occ:1.00 F34 A:QRW800 0.0 0.0 1.0 C31 A:QRW800 1.3 99.6 1.0 F32 A:QRW800 2.2 99.4 1.0 F33 A:QRW800 2.2 0.2 1.0 C26 A:QRW800 2.4 98.4 1.0 OD2 A:ASP335 2.7 92.8 1.0 C27 A:QRW800 3.1 98.8 1.0 C25 A:QRW800 3.3 96.5 1.0 OD1 A:ASP335 3.4 88.6 1.0 CG A:ASP335 3.4 88.8 1.0 C24 A:QRW800 3.8 93.0 1.0 CA A:GLY337 3.9 90.1 1.0 N23 A:QRW800 3.9 91.2 1.0 N A:GLY337 4.3 87.4 1.0 C28 A:QRW800 4.4 98.5 1.0 C30 A:QRW800 4.5 97.5 1.0 C A:GLY337 4.5 90.9 1.0 CD1 A:LEU338 4.8 94.1 1.0 CB A:ASP335 4.8 85.7 1.0 C20 A:QRW800 4.8 84.0 1.0 N A:LEU338 4.9 89.3 1.0 C29 A:QRW800 4.9 98.2 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