Chlorine in PDB 8c1d: Aurora A Kinase in Complex with TPX2-Inhibitor 9

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 9:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 9, PDB code: 8c1d 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)	70.44 / 2.12
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.341, 81.341, 171.531, 90, 90, 120
R / Rfree (%)	21 / 23.8

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 9 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 9 (pdb code 8c1d). 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 9, PDB code: 8c1d:

Chlorine binding site 1 out of 1 in the Aurora A Kinase in Complex with TPX2-Inhibitor 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:68.9 occ:0.99 CL A:T2F401 0.0 68.9 1.0 C8 A:T2F401 1.7 66.7 1.0 C9 A:T2F401 2.7 65.2 1.0 C7 A:T2F401 2.7 67.3 1.0 CG2 A:VAL182 3.5 60.8 1.0 O A:HOH554 3.9 87.5 1.0 CA A:ARG179 4.0 60.1 1.0 C10 A:T2F401 4.0 66.0 1.0 C6 A:T2F401 4.0 66.7 1.0 O A:LEU178 4.1 62.1 1.0 CD2 A:TYR199 4.1 68.4 1.0 CB A:VAL182 4.1 61.9 1.0 CG A:LEU178 4.2 59.5 1.0 NE A:ARG179 4.2 89.7 1.0 N A:ARG179 4.3 60.1 1.0 CE2 A:TYR199 4.3 70.8 1.0 C A:LEU178 4.3 63.0 1.0 NH2 A:ARG179 4.3 88.9 1.0 CG A:ARG179 4.4 76.7 1.0 CG A:TYR199 4.4 66.5 1.0 CG1 A:VAL206 4.4 61.0 1.0 CZ A:ARG179 4.4 101.6 1.0 C5 A:T2F401 4.5 68.3 1.0 CG1 A:VAL182 4.6 61.9 1.0 CD2 A:LEU178 4.6 57.6 1.0 CB A:ARG179 4.7 62.5 1.0 CZ A:TYR199 4.7 82.7 1.0 CD1 A:TYR199 4.8 69.5 1.0 CD1 A:LEU178 4.9 58.7 1.0 CD A:ARG179 4.9 89.1 1.0 CB A:TYR199 4.9 60.8 1.0 CD1 A:LEU208 4.9 53.0 1.0 CE1 A:TYR199 5.0 72.2 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.