Fluorine in PDB 5dr6: Aurora A Kinase in Complex with AA30 and Jnj-7706621 in Space Group P6122

All present enzymatic activity of Aurora A Kinase in Complex with AA30 and Jnj-7706621 in Space Group P6122:
2.7.11.1;

The structure of Aurora A Kinase in Complex with AA30 and Jnj-7706621 in Space Group P6122, PDB code: 5dr6 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)	54.63 / 2.53
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	83.710, 83.710, 166.229, 90.00, 90.00, 120.00
R / Rfree (%)	21.8 / 27.8

The structure of Aurora A Kinase in Complex with AA30 and Jnj-7706621 in Space Group P6122 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Aurora A Kinase in Complex with AA30 and Jnj-7706621 in Space Group P6122 (pdb code 5dr6). 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 AA30 and Jnj-7706621 in Space Group P6122, PDB code: 5dr6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora A Kinase in Complex with AA30 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 AA30 and Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:77.2 occ:1.00 F1 A:SKE402 0.0 77.2 1.0 C11 A:SKE402 1.3 63.1 1.0 C10 A:SKE402 2.4 66.7 1.0 C12 A:SKE402 2.4 70.6 1.0 C9 A:SKE402 2.8 73.9 1.0 O3 A:SKE402 3.0 63.1 1.0 CD1 A:LEU263 3.5 76.7 1.0 C15 A:SKE402 3.6 72.7 1.0 C13 A:SKE402 3.6 64.8 1.0 CB A:ALA273 3.8 65.1 1.0 N6 A:SKE402 3.8 65.1 1.0 CD2 A:LEU263 3.9 66.7 1.0 CG A:LEU263 3.9 69.1 1.0 C14 A:SKE402 4.1 58.6 1.0 O A:GLU260 4.4 65.9 1.0 N5 A:SKE402 4.5 67.6 1.0 OD2 A:ASP274 4.5 95.1 1.0 C1 A:SKE402 4.7 67.9 1.0 F2 A:SKE402 4.7 74.8 1.0 N1 A:SKE402 4.9 61.1 1.0 OD1 A:ASP274 4.9 0.8 1.0 CG A:ASP274 5.0 0.8 1.0

Fluorine binding site 2 out of 2 in the Aurora A Kinase in Complex with AA30 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 AA30 and Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:74.8 occ:1.00 F2 A:SKE402 0.0 74.8 1.0 C15 A:SKE402 1.3 72.7 1.0 C10 A:SKE402 2.3 66.7 1.0 C14 A:SKE402 2.4 58.6 1.0 N5 A:SKE402 2.8 67.6 1.0 C9 A:SKE402 2.8 73.9 1.0 N6 A:SKE402 3.0 65.1 1.0 CB A:LEU139 3.0 56.5 1.0 O A:LEU139 3.2 71.1 1.0 C A:LEU139 3.3 66.0 1.0 CB A:VAL147 3.5 79.0 1.0 CG1 A:VAL147 3.5 75.0 1.0 C11 A:SKE402 3.6 63.1 1.0 C13 A:SKE402 3.6 64.8 1.0 O3 A:SKE402 3.7 63.1 1.0 C4 A:SKE402 3.8 65.0 1.0 N A:GLY140 3.8 71.6 1.0 CA A:LEU139 3.8 66.5 1.0 C2 A:SKE402 3.9 73.3 1.0 CG2 A:VAL147 3.9 81.1 1.0 C1 A:SKE402 4.1 67.9 1.0 C12 A:SKE402 4.1 70.6 1.0 CG A:LEU139 4.2 64.8 1.0 CD1 A:LEU139 4.2 56.1 1.0 CA A:GLY140 4.3 80.0 1.0 C5 A:SKE402 4.4 54.2 1.0 C3 A:SKE402 4.6 62.3 1.0 N2 A:SKE402 4.6 61.7 1.0 N3 A:SKE402 4.7 62.9 1.0 F1 A:SKE402 4.7 77.2 1.0 N A:LEU139 4.8 72.6 1.0 CA A:VAL147 4.9 77.1 1.0 O A:VAL147 4.9 81.7 1.0 N1 A:SKE402 5.0 61.1 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