Chlorine in PDB 8c1g: Aurora A Kinase in Complex with TPX2-Inhibitor 7

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 7:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 7, PDB code: 8c1g 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)	53.33 / 1.96
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.82, 80.82, 164.674, 90, 90, 120
R / Rfree (%)	19.9 / 22.5

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 7 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 7 (pdb code 8c1g). 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 7, PDB code: 8c1g:

Chlorine binding site 1 out of 1 in the Aurora A Kinase in Complex with TPX2-Inhibitor 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:36.4 occ:1.00 CL A:T3I401 0.0 36.4 1.0 C9 A:T3I401 1.7 29.1 1.0 C10 A:T3I401 2.7 31.2 1.0 C8 A:T3I401 2.7 33.6 1.0 CG2 A:VAL182 3.5 29.9 1.0 C11 A:T3I401 4.0 39.1 1.0 C7 A:T3I401 4.0 39.4 1.0 CD2 A:TYR199 4.0 33.3 1.0 CG A:LEU178 4.0 34.4 1.0 CB A:VAL182 4.1 31.0 1.0 CA A:ARG179 4.1 33.2 1.0 O A:LEU178 4.1 33.6 1.0 CE2 A:TYR199 4.2 34.9 1.0 CG A:TYR199 4.3 32.8 1.0 CD A:ARG179 4.3 51.6 1.0 N A:ARG179 4.3 34.0 1.0 C A:LEU178 4.3 35.6 1.0 CG1 A:VAL206 4.3 30.2 1.0 NH1 A:ARG179 4.4 54.7 1.0 CG A:ARG179 4.5 43.2 1.0 C6 A:T3I401 4.5 40.6 1.0 CG1 A:VAL182 4.6 30.7 1.0 CD1 A:LEU178 4.6 36.1 1.0 CD2 A:LEU178 4.7 32.4 1.0 CZ A:TYR199 4.7 42.2 1.0 NE A:ARG179 4.7 53.0 1.0 CZ A:ARG179 4.7 60.5 1.0 CD1 A:TYR199 4.7 35.4 1.0 CB A:ARG179 4.8 34.8 1.0 CB A:TYR199 4.9 30.6 1.0 CE1 A:TYR199 4.9 37.7 1.0 CD1 A:LEU208 4.9 34.6 1.0 CB A:LEU178 4.9 32.4 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.