Fluorine in PDB 5dpv: Aurora A Kinase in Complex with AA35 and Jnj-7706621 in Space Group P6122

All present enzymatic activity of Aurora A Kinase in Complex with AA35 and Jnj-7706621 in Space Group P6122:
2.7.11.1;

The structure of Aurora A Kinase in Complex with AA35 and Jnj-7706621 in Space Group P6122, PDB code: 5dpv 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)	72.54 / 2.29
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	83.760, 83.760, 166.471, 90.00, 90.00, 120.00
R / Rfree (%)	22.2 / 28

The structure of Aurora A Kinase in Complex with AA35 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 AA35 and Jnj-7706621 in Space Group P6122 (pdb code 5dpv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Aurora A Kinase in Complex with AA35 and Jnj-7706621 in Space Group P6122, PDB code: 5dpv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aurora A Kinase in Complex with AA35 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 AA35 and Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:94.4 occ:1.00 F17 A:5DN401 0.0 94.4 1.0 C16 A:5DN401 1.3 97.2 1.0 C18 A:5DN401 2.3 98.3 1.0 C15 A:5DN401 2.4 98.9 1.0 N14 A:5DN401 2.7 98.3 1.0 CD A:GLU175 3.5 0.6 1.0 OE1 A:GLU175 3.5 0.2 1.0 CG A:GLU175 3.6 0.8 1.0 C19 A:5DN401 3.6 98.7 1.0 CD1 A:LEU169 3.6 0.5 1.0 C21 A:5DN401 3.6 0.2 1.0 CB A:GLU175 3.7 0.2 1.0 CB A:LEU169 3.8 0.2 1.0 OE2 A:GLU175 4.0 96.9 1.0 C06 A:5DN401 4.1 99.0 1.0 C20 A:5DN401 4.1 99.9 1.0 CA A:GLU175 4.3 0.1 1.0 CG A:LEU169 4.3 0.9 1.0 CG2 A:VAL206 4.3 79.9 1.0 CG A:LYS166 4.5 0.8 1.0 C13 A:5DN401 4.8 0.6 1.0 CA A:LYS166 4.8 0.7 1.0 C04 A:5DN401 4.8 0.7 1.0 CD2 A:LEU178 4.9 96.2 1.0 O A:LYS166 4.9 0.2 1.0 C07 A:5DN401 4.9 99.5 1.0 CB A:LYS166 5.0 0.7 1.0 C05 A:5DN401 5.0 0.7 1.0

Fluorine binding site 2 out of 3 in the Aurora A Kinase in Complex with AA35 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 AA35 and Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:66.3 occ:1.00 F1 A:SKE402 0.0 66.3 1.0 C11 A:SKE402 1.3 66.0 1.0 C10 A:SKE402 2.4 64.5 1.0 C12 A:SKE402 2.4 66.6 1.0 C9 A:SKE402 2.8 63.9 1.0 CB A:LEU139 3.1 68.3 1.0 N5 A:SKE402 3.1 66.6 1.0 N6 A:SKE402 3.2 66.4 1.0 C A:LEU139 3.2 77.4 1.0 O A:LEU139 3.2 75.7 1.0 CB A:VAL147 3.4 71.9 1.0 N A:GLY140 3.5 78.5 1.0 CG1 A:VAL147 3.6 71.2 1.0 O3 A:SKE402 3.6 59.1 1.0 C15 A:SKE402 3.6 66.2 1.0 C13 A:SKE402 3.6 67.3 1.0 CA A:LEU139 3.8 69.5 1.0 CA A:GLY140 3.9 80.7 1.0 CG2 A:VAL147 3.9 71.1 1.0 C4 A:SKE402 3.9 65.0 1.0 C14 A:SKE402 4.1 68.0 1.0 C2 A:SKE402 4.3 66.3 1.0 C1 A:SKE402 4.3 64.6 1.0 C5 A:SKE402 4.4 66.3 1.0 CG A:LEU139 4.4 70.6 1.0 CD1 A:LEU139 4.5 69.5 1.0 CA A:VAL147 4.7 69.5 1.0 F2 A:SKE402 4.7 68.2 1.0 N A:LEU139 4.7 70.6 1.0 O A:VAL147 4.8 68.3 1.0 O A:HOH529 4.8 93.0 1.0 C3 A:SKE402 4.9 66.4 1.0 N2 A:SKE402 4.9 63.6 1.0 C A:GLY140 4.9 89.4 1.0 C A:VAL147 5.0 70.2 1.0

Fluorine binding site 3 out of 3 in the Aurora A Kinase in Complex with AA35 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 3 of Aurora A Kinase in Complex with AA35 and Jnj-7706621 in Space Group P6122 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:68.2 occ:1.00 F2 A:SKE402 0.0 68.2 1.0 C15 A:SKE402 1.3 66.2 1.0 C10 A:SKE402 2.4 64.5 1.0 C14 A:SKE402 2.4 68.0 1.0 C9 A:SKE402 2.8 63.9 1.0 O3 A:SKE402 3.1 59.1 1.0 CD1 A:LEU263 3.1 65.7 1.0 CG A:LEU263 3.6 64.2 1.0 C11 A:SKE402 3.6 66.0 1.0 C13 A:SKE402 3.6 67.3 1.0 CD2 A:LEU263 3.6 64.6 1.0 N6 A:SKE402 3.7 66.4 1.0 CB A:ALA273 3.7 70.4 1.0 C12 A:SKE402 4.1 66.6 1.0 N5 A:SKE402 4.3 66.6 1.0 O A:GLU260 4.4 66.8 1.0 OD2 A:ASP274 4.6 0.5 1.0 C1 A:SKE402 4.6 64.6 1.0 F1 A:SKE402 4.7 66.3 1.0 N1 A:SKE402 4.9 61.0 1.0 CG2 A:THR217 5.0 63.5 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