Chlorine in PDB 8c1h: Aurora A Kinase in Complex with TPX2-Inhibitor 8

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 8:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 8, PDB code: 8c1h 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)	64.61 / 2.23
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.025, 81.025, 165.624, 90, 90, 120
R / Rfree (%)	21.1 / 24.5

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 8 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 8 (pdb code 8c1h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Aurora A Kinase in Complex with TPX2-Inhibitor 8, PDB code: 8c1h:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Aurora A Kinase in Complex with TPX2-Inhibitor 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:58.5 occ:1.00 CL A:T3U401 0.0 58.5 1.0 C9 A:T3U401 1.7 52.9 1.0 C8 A:T3U401 2.7 47.2 1.0 C10 A:T3U401 2.7 53.9 1.0 O3 A:T3U401 2.9 60.0 1.0 CG2 A:VAL182 3.8 47.8 1.0 C11 A:T3U401 3.8 63.7 1.0 CG A:LEU178 3.8 52.8 1.0 CD2 A:TYR199 4.0 65.2 1.0 C7 A:T3U401 4.0 49.6 1.0 C15 A:T3U401 4.0 51.5 1.0 CE2 A:TYR199 4.1 67.5 1.0 C12 A:T3U401 4.1 63.8 1.0 CG1 A:VAL206 4.1 49.3 1.0 O A:LEU178 4.2 53.5 1.0 CD2 A:LEU178 4.2 51.8 1.0 CA A:ARG179 4.2 52.0 1.0 CB A:VAL182 4.3 49.5 1.0 N A:ARG179 4.3 52.8 1.0 C A:LEU178 4.4 55.5 1.0 CG A:ARG179 4.4 73.0 1.0 CD1 A:LEU178 4.5 55.3 1.0 C6 A:T3U401 4.5 50.8 1.0 NE A:ARG179 4.7 111.5 1.0 N3 A:T3U401 4.7 66.3 1.0 CG1 A:VAL182 4.8 50.2 1.0 CZ A:ARG179 4.8 128.6 1.0 CB A:LEU178 4.9 48.9 1.0 CB A:ARG179 4.9 52.8 1.0 CG A:TYR199 5.0 62.5 1.0

Chlorine binding site 2 out of 3 in the Aurora A Kinase in Complex with TPX2-Inhibitor 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aurora A Kinase in Complex with TPX2-Inhibitor 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl414 b:234.4 occ:1.00 C13 A:T3U401 3.6 68.7 1.0 NE2 A:HIS201 3.8 57.0 1.0 N2 A:T3U401 4.2 67.5 1.0 C14 A:T3U401 4.3 66.9 1.0 CD2 A:HIS201 4.6 57.5 1.0 CE1 A:HIS201 4.9 56.5 1.0

Chlorine binding site 3 out of 3 in the Aurora A Kinase in Complex with TPX2-Inhibitor 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aurora A Kinase in Complex with TPX2-Inhibitor 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl415 b:200.2 occ:0.50 ND1 A:HIS176 3.0 72.5 1.0 CE1 A:HIS176 3.7 72.9 1.0 CG A:HIS176 3.8 69.5 1.0 NH1 A:ARG180 3.9 78.9 1.0 NH2 A:ARG180 4.2 78.4 1.0 CB A:HIS176 4.2 63.9 1.0 CZ A:ARG180 4.5 95.6 1.0 NE2 A:HIS176 4.7 73.3 1.0 CD2 A:HIS176 4.8 73.0 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.