Chlorine in PDB 8c1f: Aurora A Kinase in Complex with TPX2-Inhibitor 6

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 6:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 6, PDB code: 8c1f 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)	65.26 / 1.92
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.44, 81.44, 172.01, 90, 90, 120
R / Rfree (%)	20.5 / 23.4

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 6 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 6 (pdb code 8c1f). 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 6, PDB code: 8c1f:

Chlorine binding site 1 out of 1 in the Aurora A Kinase in Complex with TPX2-Inhibitor 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl417 b:42.5 occ:1.00 CL A:T2O417 0.0 42.5 1.0 C8 A:T2O417 1.7 41.8 1.0 C9 A:T2O417 2.7 41.8 1.0 C7 A:T2O417 2.7 41.4 1.0 CG2 A:VAL182 3.5 35.0 1.0 CD2 A:TYR199 4.0 42.5 1.0 C10 A:T2O417 4.0 43.1 1.0 C6 A:T2O417 4.0 42.0 1.0 CA A:ARG179 4.0 38.9 1.0 O A:LEU178 4.0 40.9 1.0 CB A:VAL182 4.1 37.1 1.0 CG A:LEU178 4.1 40.7 1.0 NE A:ARG179 4.1 64.5 1.0 CE2 A:TYR199 4.2 44.1 1.0 N A:ARG179 4.2 39.3 1.0 C A:LEU178 4.3 42.1 1.0 CG1 A:VAL206 4.3 36.9 1.0 CG A:TYR199 4.3 41.0 1.0 CZ A:ARG179 4.5 72.4 1.0 CG1 A:VAL182 4.5 36.4 1.0 CD2 A:LEU178 4.5 39.3 1.0 C5 A:T2O417 4.5 45.2 1.0 CZ A:TYR199 4.6 53.0 1.0 NH2 A:ARG179 4.6 62.8 1.0 CD A:ARG179 4.6 63.1 1.0 CD1 A:TYR199 4.8 43.5 1.0 CD1 A:LEU178 4.8 39.2 1.0 CD1 A:LEU208 4.8 35.2 1.0 CE1 A:TYR199 4.9 45.2 1.0 CB A:TYR199 4.9 36.7 1.0 CB A:ARG179 5.0 41.9 1.0 CG A:ARG179 5.0 55.8 1.0 O A:HOH510 5.0 52.6 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.