Fluorine in PDB 5dt0: Aurora A Kinase in Complex with Jnj-7706621 in Space Group P6122

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

The structure of Aurora A Kinase in Complex with Jnj-7706621 in Space Group P6122, PDB code: 5dt0 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)	70.79 / 2.15
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.741, 81.741, 164.612, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 22.5

The binding sites of Fluorine atom in the Aurora A Kinase in Complex with Jnj-7706621 in Space Group P6122 (pdb code 5dt0). 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 Jnj-7706621 in Space Group P6122, PDB code: 5dt0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora A Kinase in Complex with 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 Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:51.7 occ:1.00 F1 A:SKE401 0.0 51.7 1.0 C11 A:SKE401 1.3 50.5 1.0 C12 A:SKE401 2.3 50.4 1.0 C10 A:SKE401 2.4 51.7 1.0 C9 A:SKE401 2.8 52.9 1.0 N5 A:SKE401 2.9 46.8 1.0 N6 A:SKE401 3.1 49.7 1.0 CB A:VAL147 3.2 52.1 1.0 CB A:LEU139 3.2 51.1 1.0 CG1 A:VAL147 3.3 51.4 1.0 C A:LEU139 3.4 61.4 1.0 O A:LEU139 3.5 60.7 1.0 C13 A:SKE401 3.6 52.3 1.0 C15 A:SKE401 3.6 53.3 1.0 N A:GLY140 3.6 61.4 1.0 CG2 A:VAL147 3.7 50.0 1.0 O3 A:SKE401 3.7 58.0 1.0 CA A:LEU139 3.9 54.0 1.0 CA A:GLY140 4.0 62.1 1.0 C8 A:SKE401 4.1 48.8 1.0 C2 A:SKE401 4.1 46.1 1.0 C14 A:SKE401 4.1 51.7 1.0 C1 A:SKE401 4.3 46.4 1.0 CG A:LEU139 4.5 54.4 1.0 CD1 A:LEU139 4.5 51.0 1.0 CA A:VAL147 4.6 51.3 1.0 O A:HOH592 4.7 65.2 1.0 O A:VAL147 4.7 53.5 1.0 F2 A:SKE401 4.8 51.8 1.0 C7 A:SKE401 4.8 51.5 1.0 N2 A:SKE401 4.8 44.7 1.0 C3 A:SKE401 4.8 49.2 1.0 N3 A:SKE401 4.8 50.3 1.0 C A:VAL147 4.9 53.7 1.0 N A:LEU139 4.9 55.6 1.0

Fluorine binding site 2 out of 2 in the Aurora A Kinase in Complex with 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 Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:51.8 occ:1.00 F2 A:SKE401 0.0 51.8 1.0 C15 A:SKE401 1.4 53.3 1.0 C14 A:SKE401 2.4 51.7 1.0 C10 A:SKE401 2.4 51.7 1.0 C9 A:SKE401 2.9 52.9 1.0 O3 A:SKE401 3.0 58.0 1.0 CD1 A:LEU263 3.3 51.2 1.0 O A:HOH522 3.3 57.7 1.0 CB A:ALA273 3.5 49.0 1.0 C13 A:SKE401 3.7 52.3 1.0 C11 A:SKE401 3.7 50.5 1.0 CG A:LEU263 3.7 50.9 1.0 CD2 A:LEU263 3.9 53.8 1.0 N6 A:SKE401 3.9 49.7 1.0 C12 A:SKE401 4.2 50.4 1.0 O A:GLU260 4.3 53.6 1.0 OD2 A:ASP274 4.3 87.7 1.0 N5 A:SKE401 4.4 46.8 1.0 O A:HOH526 4.5 62.9 1.0 C1 A:SKE401 4.7 46.4 1.0 O A:HOH576 4.7 69.2 1.0 CG A:ASP274 4.7 78.9 1.0 OD1 A:ASP274 4.8 82.8 1.0 F1 A:SKE401 4.8 51.7 1.0 CA A:ALA273 5.0 49.5 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