Chlorine in PDB 8c1i: Aurora A Kinase in Complex with TPX2-Inhibitor 10

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 10:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 10, PDB code: 8c1i 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)	70.52 / 2.81
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.429, 81.429, 167.262, 90, 90, 120
R / Rfree (%)	21.2 / 23.4

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 10 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 10 (pdb code 8c1i). 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 10, PDB code: 8c1i:

Chlorine binding site 1 out of 1 in the Aurora A Kinase in Complex with TPX2-Inhibitor 10


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:90.8 occ:0.99 CL A:T1L404 0.0 90.8 1.0 C8 A:T1L404 1.7 89.1 1.0 C7 A:T1L404 2.7 87.1 1.0 C9 A:T1L404 2.7 88.3 1.0 O A:T1L404 3.0 90.6 1.0 C10 A:T1L404 3.6 93.8 1.0 N A:T1L404 3.7 91.3 1.0 CG A:ARG179 3.9 93.6 1.0 NH1 A:ARG179 4.0 132.7 1.0 C6 A:T1L404 4.0 85.9 1.0 C15 A:T1L404 4.0 86.4 1.0 CG A:LEU178 4.1 72.2 1.0 CG2 A:VAL182 4.1 72.8 1.0 CG1 A:VAL206 4.3 69.6 1.0 CD2 A:TYR199 4.3 86.3 1.0 CE2 A:TYR199 4.3 88.1 1.0 CA A:ARG179 4.4 72.3 1.0 CZ A:ARG179 4.4 144.4 1.0 N A:ARG179 4.5 72.1 1.0 C5 A:T1L404 4.5 85.8 1.0 O A:LEU178 4.6 74.9 1.0 CD2 A:LEU178 4.6 74.1 1.0 C A:LEU178 4.6 74.8 1.0 C11 A:T1L404 4.7 96.5 1.0 CB A:VAL182 4.8 73.1 1.0 CB A:ARG179 4.8 74.6 1.0 CD1 A:LEU178 4.8 71.1 1.0 NE A:ARG179 4.8 128.3 1.0 C14 A:T1L404 4.8 93.1 1.0 NH2 A:ARG179 4.9 129.1 1.0 CB A:LEU178 4.9 68.7 1.0 CG A:TYR199 5.0 84.4 1.0 CD A:ARG179 5.0 112.9 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.