Magnesium in PDB 8c1e: 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: 8c1e 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)	70.23 / 2.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.037, 82.037, 135.867, 90, 90, 90
R / Rfree (%)	17.3 / 23.9

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 9 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Aurora A Kinase in Complex with TPX2-Inhibitor 9 (pdb code 8c1e). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Aurora A Kinase in Complex with TPX2-Inhibitor 9, PDB code: 8c1e:

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg402 b:17.4 occ:1.00 O1A A:ATP403 1.9 31.7 1.0 O1B A:ATP403 2.0 34.8 1.0 OD1 A:ASN261 2.2 39.1 1.0 OD2 A:ASP274 2.3 27.9 1.0 O A:HOH519 2.6 33.1 1.0 PA A:ATP403 3.1 30.8 1.0 PB A:ATP403 3.2 33.1 1.0 CG A:ASN261 3.3 33.8 1.0 O3A A:ATP403 3.4 32.6 1.0 CG A:ASP274 3.4 37.2 1.0 OE2 A:GLU260 3.7 59.6 1.0 ND2 A:ASN261 3.7 32.1 1.0 C5' A:ATP403 3.9 30.2 1.0 O3' A:ATP403 3.9 34.1 1.0 O5' A:ATP403 3.9 32.1 1.0 CG A:GLU260 4.0 44.5 1.0 O3B A:ATP403 4.0 41.5 1.0 CB A:ASP274 4.1 39.8 1.0 OD1 A:ASP274 4.3 43.0 1.0 CD A:GLU260 4.3 53.1 1.0 O2A A:ATP403 4.4 28.1 1.0 O2B A:ATP403 4.4 34.8 1.0 O A:GLU260 4.4 36.7 1.0 C3' A:ATP403 4.5 31.3 1.0 O2G A:ATP403 4.6 50.0 1.0 CB A:ASN261 4.6 32.4 1.0 C4' A:ATP403 4.7 32.8 1.0 CA A:GLY142 4.7 54.2 1.0 C A:GLU260 4.8 34.9 1.0 CA A:ASN261 4.9 32.3 1.0 N A:ASN261 5.0 34.5 1.0 O A:HOH536 5.0 29.4 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.