Chlorine in PDB 8c15: Aurora A Kinase in Complex with TPX2-Inhibitor 3

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 3:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 3, PDB code: 8c15 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)	70.02 / 2.41
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.857, 80.857, 165.16, 90, 90, 120
R / Rfree (%)	19.9 / 20.7

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 3 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Aurora A Kinase in Complex with TPX2-Inhibitor 3 (pdb code 8c15). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Aurora A Kinase in Complex with TPX2-Inhibitor 3, PDB code: 8c15:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aurora A Kinase in Complex with TPX2-Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:71.4 occ:1.00 CL A:T4C404 0.0 71.4 1.0 C7 A:T4C404 1.8 74.6 1.0 C8 A:T4C404 2.7 75.3 1.0 C6 A:T4C404 2.7 76.0 1.0 CG2 A:VAL182 3.6 62.9 1.0 C9 A:T4C404 4.0 75.7 1.0 C5 A:T4C404 4.0 76.8 1.0 CD2 A:TYR199 4.0 71.7 1.0 CG A:LEU178 4.0 65.8 1.0 CB A:VAL182 4.1 63.3 1.0 O A:LEU178 4.1 69.1 1.0 NE A:ARG179 4.1 107.5 1.0 CE2 A:TYR199 4.2 73.7 1.0 CA A:ARG179 4.2 64.5 1.0 CG A:ARG179 4.2 71.7 1.0 CZ A:ARG179 4.3 120.4 1.0 NH1 A:ARG179 4.3 104.5 1.0 C A:LEU178 4.4 69.0 1.0 N A:ARG179 4.4 65.7 1.0 CD2 A:LEU178 4.4 64.3 1.0 CG1 A:VAL206 4.4 68.5 1.0 CG A:TYR199 4.5 69.8 1.0 C4 A:T4C404 4.5 77.0 1.0 CG1 A:VAL182 4.5 63.1 1.0 CZ A:TYR199 4.7 83.5 1.0 CB A:ARG179 4.8 62.2 1.0 CD A:ARG179 4.8 95.0 1.0 CD1 A:LEU178 4.9 69.2 1.0 CB A:LEU178 4.9 61.8 1.0 CD1 A:LEU208 5.0 57.0 1.0 NH2 A:ARG179 5.0 107.0 1.0

S.Stockwell, D.Scott, G.Fischer, M.Hyvonen. Selective Inhibitors of the Aurora A-TPX2 Protein-Protein Interaction Exhibit in Vivo Efficacy As Targeted Anti-Mitotic Agents To Be Published.