Fluorine in PDB 3ama: Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621

All present enzymatic activity of Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621:
2.7.11.11;

The structure of Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621, PDB code: 3ama was solved by A.Pflug, T.M.De Oliveira, D.Bossemeyer, R.A.Engh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.42 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.420, 74.720, 80.440, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 22.3

The binding sites of Fluorine atom in the Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621 (pdb code 3ama). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621, PDB code: 3ama:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:20.7 occ:1.00 F1 A:SKE351 0.0 20.7 1.0 C11 A:SKE351 1.4 21.3 1.0 C10 A:SKE351 2.4 19.0 1.0 C12 A:SKE351 2.4 21.8 1.0 N5 A:SKE351 2.8 15.9 1.0 C9 A:SKE351 2.8 19.2 1.0 N6 A:SKE351 3.0 17.4 1.0 CG1 A:VAL57 3.1 15.8 1.0 CB A:LEU49 3.3 20.0 1.0 CB A:VAL57 3.6 17.2 1.0 CD1 A:LEU49 3.6 17.5 1.0 C15 A:SKE351 3.7 21.8 1.0 C13 A:SKE351 3.7 23.1 1.0 C4 A:SKE351 3.8 18.6 1.0 O3 A:SKE351 3.8 18.7 1.0 C2 A:SKE351 3.8 16.7 1.0 CG A:LEU49 4.1 19.6 1.0 C1 A:SKE351 4.1 15.8 1.0 C14 A:SKE351 4.1 23.1 1.0 C A:LEU49 4.3 21.2 1.0 CB A:ALA70 4.3 14.3 1.0 CG2 A:VAL57 4.3 18.4 1.0 CA A:LEU49 4.5 21.1 1.0 C5 A:SKE351 4.5 22.2 1.0 N A:GLY50 4.5 21.6 1.0 C3 A:SKE351 4.6 19.2 1.0 N2 A:SKE351 4.6 15.8 1.0 O A:LEU49 4.6 21.9 1.0 N3 A:SKE351 4.6 17.8 1.0 O A:VAL57 4.7 19.3 1.0 F2 A:SKE351 4.8 22.9 1.0 C A:VAL57 4.8 18.8 1.0 CA A:VAL57 4.8 18.0 1.0

Fluorine binding site 2 out of 2 in the Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Protein Kinase A Sixfold Mutant Model of Aurora B with Inhibitor Jnj- 7706621 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:22.9 occ:1.00 F2 A:SKE351 0.0 22.9 1.0 C15 A:SKE351 1.4 21.8 1.0 C14 A:SKE351 2.4 23.1 1.0 C10 A:SKE351 2.4 19.0 1.0 C9 A:SKE351 2.8 19.2 1.0 O3 A:SKE351 3.0 18.7 1.0 CB A:ALA183 3.2 13.7 1.0 CD2 A:LEU173 3.5 18.5 1.0 C13 A:SKE351 3.7 23.1 1.0 C11 A:SKE351 3.7 21.3 1.0 N6 A:SKE351 3.8 17.4 1.0 CD1 A:LEU173 3.9 17.3 1.0 CG A:LEU173 3.9 16.6 1.0 C12 A:SKE351 4.2 21.8 1.0 N5 A:SKE351 4.2 15.9 1.0 O A:GLU170 4.4 14.5 1.0 CA A:ALA183 4.6 13.9 0.5 C1 A:SKE351 4.7 15.8 1.0 F1 A:SKE351 4.8 20.7 1.0

A.Pflug, T.M.De Oliveira, D.Bossemeyer, R.A.Engh. Mutants of Protein Kinase A That Mimic the Atp-Binding Site of Aurora Kinase Biochem.J. V. 440 85 2011.
ISSN: ISSN 0264-6021
PubMed: 21774789
DOI: 10.1042/BJ20110592