Fluorine in PDB 8c1m: Aurora A Kinase in Complex with TPX2-Inhibitor 2

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 2:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 2, PDB code: 8c1m was solved by G.Fischer, M.Rocaboy, B.Blaszczyk, T.Moschetti, X.Wang, D.E.Scott, A.G.Coyne, C.Dagostin, T.Rooney, A.Bayly, J.Feng, A.Asteian, A.Alcaide-Lopez, S.Stockwell, J.Skidmore, A.R.Venkitaraman, C.Abell, T.L.Blundell, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.97 / 2.84
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.82, 82.82, 139, 90, 90, 90
R / Rfree (%)	25.2 / 26.9

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 2 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Aurora A Kinase in Complex with TPX2-Inhibitor 2 (pdb code 8c1m). 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 TPX2-Inhibitor 2, PDB code: 8c1m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aurora A Kinase in Complex with TPX2-Inhibitor 2


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 TPX2-Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:101.1 occ:1.00 F17 A:T4X402 0.0 101.1 1.0 C16 A:T4X402 1.3 101.1 1.0 F18 A:T4X402 2.1 101.2 1.0 F19 A:T4X402 2.2 101.4 1.0 O15 A:T4X402 2.2 100.6 1.0 C14 A:T4X402 2.7 100.3 1.0 C20 A:T4X402 3.2 100.2 1.0 OH A:TYR199 3.3 90.7 1.0 C13 A:T4X402 3.5 100.1 1.0 CZ A:TYR199 3.7 88.6 1.0 CE2 A:TYR199 4.0 87.3 1.0 C21 A:T4X402 4.3 100.0 1.0 CE1 A:TYR199 4.5 87.4 1.0 C12 A:T4X402 4.5 100.0 1.0 CG A:ARG179 4.8 80.3 1.0 C11 A:T4X402 4.9 99.8 1.0 CD2 A:TYR199 4.9 86.1 1.0

Fluorine binding site 2 out of 3 in the Aurora A Kinase in Complex with TPX2-Inhibitor 2


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 TPX2-Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:101.2 occ:1.00 F18 A:T4X402 0.0 101.2 1.0 C16 A:T4X402 1.3 101.1 1.0 F17 A:T4X402 2.1 101.1 1.0 F19 A:T4X402 2.1 101.4 1.0 O15 A:T4X402 2.2 100.6 1.0 CG1 A:VAL182 3.3 77.0 1.0 CB A:VAL182 3.5 76.8 1.0 C14 A:T4X402 3.5 100.3 1.0 CZ A:TYR199 3.8 88.6 1.0 CE1 A:TYR199 3.9 87.4 1.0 OH A:TYR199 3.9 90.7 1.0 CG2 A:VAL182 4.0 77.4 1.0 CE2 A:TYR199 4.2 87.3 1.0 C20 A:T4X402 4.3 100.2 1.0 C13 A:T4X402 4.4 100.1 1.0 CA A:ARG179 4.4 75.4 1.0 CD1 A:TYR199 4.4 86.2 1.0 O A:ARG179 4.5 75.8 1.0 CG A:ARG179 4.7 80.3 1.0 CD2 A:TYR199 4.8 86.1 1.0 CA A:VAL182 4.8 76.5 1.0 CG A:TYR199 4.9 85.0 1.0 CB A:ARG179 4.9 76.9 1.0 C A:ARG179 5.0 75.9 1.0

Fluorine binding site 3 out of 3 in the Aurora A Kinase in Complex with TPX2-Inhibitor 2


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 TPX2-Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:101.4 occ:1.00 F19 A:T4X402 0.0 101.4 1.0 C16 A:T4X402 1.3 101.1 1.0 F18 A:T4X402 2.1 101.2 1.0 F17 A:T4X402 2.2 101.1 1.0 O15 A:T4X402 2.3 100.6 1.0 CA A:ARG179 2.9 75.4 1.0 C14 A:T4X402 2.9 100.3 1.0 CB A:ARG179 3.1 76.9 1.0 C13 A:T4X402 3.1 100.1 1.0 CG A:ARG179 3.2 80.3 1.0 N A:ARG179 3.7 74.6 1.0 C A:ARG179 4.0 75.9 1.0 O A:ARG179 4.1 75.8 1.0 C20 A:T4X402 4.1 100.2 1.0 CD A:ARG179 4.3 84.0 1.0 C A:LEU178 4.3 74.4 1.0 O A:LEU178 4.4 74.6 1.0 C12 A:T4X402 4.4 100.0 1.0 CB A:VAL182 4.6 76.8 1.0 CG2 A:VAL182 4.9 77.4 1.0 O A:GLU175 5.0 72.9 1.0

S.Stockwell, D.Scott, G.Fischer, E.Guarino Almeida, T.Rooney, J.Feng, T.Moschetti, C.Dagostin, A.Alcaide-Lopez, M.Rocaboy, R.Srinivasan, A.Asteian, E.Alza, B.Blaszczyk, X.Wang, M.Rossmann, T.Perrior, T.L.Blundell, D.R.Spring, G.Mckenzie, C.Abell, J.Skidmore, A.Venkitaraman, M.Hyvonen. Selective Inhibitors of the Aurora A-TPX2 Protein-Protein Interaction Exhibit in Vivo Efficacy As Targeted Anti-Mitotic Agent To Be Published.