Fluorine in PDB 5dr9: Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122

All present enzymatic activity of Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122:
2.7.11.1;

The structure of Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122, PDB code: 5dr9 was solved by M.Janecek, M.Rossmann, P.Sharma, A.Emery, G.J.Mckenzie, D.J.Huggins, S.Stockwell, J.A.Stokes, E.G.Almeida, B.Hardwick, A.J.Narvaez, M.Hyvonen, D.R.Spring, A.R.Venkitaraman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.25 / 2.47
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	83.425, 83.425, 167.246, 90.00, 90.00, 120.00
R / Rfree (%)	22.5 / 26.2

The structure of Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122 (pdb code 5dr9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122, PDB code: 5dr9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:82.2 occ:1.00 F1 A:SKE401 0.0 82.2 1.0 C11 A:SKE401 1.3 79.0 1.0 C10 A:SKE401 2.3 73.8 1.0 C12 A:SKE401 2.4 81.8 1.0 C9 A:SKE401 2.8 75.6 1.0 N5 A:SKE401 2.8 79.6 1.0 N6 A:SKE401 3.0 64.3 1.0 CB A:LEU139 3.1 62.8 1.0 CB A:VAL147 3.2 74.8 1.0 CG1 A:VAL147 3.2 75.8 1.0 O A:LEU139 3.4 79.3 1.0 CG2 A:VAL147 3.5 66.3 1.0 C A:LEU139 3.5 76.4 1.0 C15 A:SKE401 3.6 74.5 1.0 C13 A:SKE401 3.6 82.0 1.0 O3 A:SKE401 3.6 60.1 1.0 C4 A:SKE401 3.9 78.1 1.0 N A:GLY140 3.9 85.6 1.0 C2 A:SKE401 3.9 70.0 1.0 CA A:LEU139 4.0 70.7 1.0 C14 A:SKE401 4.1 80.0 1.0 C1 A:SKE401 4.1 74.2 1.0 CA A:GLY140 4.3 88.6 1.0 CG A:LEU139 4.3 65.5 1.0 CD1 A:LEU139 4.3 70.9 1.0 CA A:VAL147 4.6 74.6 1.0 F2 A:SKE401 4.6 70.4 1.0 N2 A:SKE401 4.6 70.7 1.0 C5 A:SKE401 4.6 60.0 1.0 C3 A:SKE401 4.7 68.2 1.0 N3 A:SKE401 4.7 66.6 1.0 O A:VAL147 4.8 71.5 1.0 C A:VAL147 4.9 77.6 1.0 N A:LEU139 4.9 74.3 1.0 N1 A:SKE401 4.9 60.6 1.0

Fluorine binding site 2 out of 2 in the Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora A Kinase in Complex with AA29 and Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:70.4 occ:1.00 F2 A:SKE401 0.0 70.4 1.0 C15 A:SKE401 1.3 74.5 1.0 C10 A:SKE401 2.3 73.8 1.0 C14 A:SKE401 2.4 80.0 1.0 C9 A:SKE401 2.7 75.6 1.0 O3 A:SKE401 2.9 60.1 1.0 CD1 A:LEU263 3.3 80.7 1.0 C11 A:SKE401 3.5 79.0 1.0 N6 A:SKE401 3.6 64.3 1.0 C13 A:SKE401 3.6 82.0 1.0 CG A:LEU263 3.8 71.4 1.0 CB A:ALA273 3.9 80.5 1.0 CD2 A:LEU263 3.9 73.2 1.0 C12 A:SKE401 4.1 81.8 1.0 N5 A:SKE401 4.2 79.6 1.0 OD1 A:ASP274 4.2 0.2 1.0 C1 A:SKE401 4.5 74.2 1.0 O A:GLU260 4.6 71.0 1.0 F1 A:SKE401 4.6 82.2 1.0 CG A:ASP274 4.7 0.9 1.0 N1 A:SKE401 4.8 60.6 1.0 OD2 A:ASP274 4.8 0.3 1.0

M.Janecek, M.Rossmann, P.Sharma, A.Emery, D.J.Huggins, S.R.Stockwell, J.E.Stokes, Y.S.Tan, E.G.Almeida, B.Hardwick, A.J.Narvaez, M.Hyvonen, D.R.Spring, G.J.Mckenzie, A.R.Venkitaraman. Allosteric Modulation of Aurka Kinase Activity By A Small-Molecule Inhibitor of Its Protein-Protein Interaction with TPX2. Sci Rep V. 6 28528 2016.
ISSN: ESSN 2045-2322
PubMed: 27339427
DOI: 10.1038/SREP28528