Magnesium in PDB 8c1m: Aurora A Kinase in Complex with TPX2-Inhibitor 2

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 2:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 2, PDB code: 8c1m 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)	53.97 / 2.84
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.82, 82.82, 139, 90, 90, 90
R / Rfree (%)	25.2 / 26.9

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 2 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Magnesium atom in the Aurora A Kinase in Complex with TPX2-Inhibitor 2 (pdb code 8c1m). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Aurora A Kinase in Complex with TPX2-Inhibitor 2, PDB code: 8c1m:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Aurora A Kinase in Complex with TPX2-Inhibitor 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:51.0 occ:1.00 ND2 A:ASN261 2.2 70.0 1.0 OD2 A:ASP274 2.2 81.7 1.0 O2A A:ADP404 2.3 66.8 1.0 O2B A:ADP404 2.5 67.9 1.0 OE2 A:GLU260 3.1 90.5 1.0 CG A:ASN261 3.2 69.7 1.0 CG A:ASP274 3.4 79.3 1.0 OD1 A:ASN261 3.5 71.2 1.0 PB A:ADP404 3.5 67.6 1.0 PA A:ADP404 3.6 67.1 1.0 O3B A:ADP404 3.7 67.7 1.0 O3A A:ADP404 3.8 67.5 1.0 CB A:ASP274 4.0 74.5 1.0 CD A:GLU260 4.2 87.1 1.0 OD1 A:ASP274 4.4 80.0 1.0 C5' A:ADP404 4.4 66.6 1.0 O5' A:ADP404 4.5 66.9 1.0 O3' A:ADP404 4.6 66.3 1.0 CB A:ASN261 4.6 66.8 1.0 CG A:GLU260 4.6 77.0 1.0 O1A A:ADP404 4.7 66.9 1.0 O A:GLU260 4.8 67.7 1.0 O1B A:ADP404 4.9 67.6 1.0 CA A:ASN261 5.0 65.9 1.0

Magnesium binding site 2 out of 2 in the Aurora A Kinase in Complex with TPX2-Inhibitor 2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Aurora A Kinase in Complex with TPX2-Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:74.2 occ:1.00 O3B A:ADP404 2.1 67.7 1.0 OD1 A:ASP274 2.8 80.0 1.0 PB A:ADP404 3.6 67.6 1.0 CG A:ASP274 3.6 79.3 1.0 OD2 A:ASP274 3.7 81.7 1.0 O1B A:ADP404 3.9 67.6 1.0 NZ A:LYS162 4.0 82.1 1.0 CA A:GLY276 4.1 76.3 1.0 O2B A:ADP404 4.3 67.9 1.0 OE1 A:GLU181 4.5 89.0 1.0 O3A A:ADP404 4.6 67.5 1.0 N A:GLY276 4.7 75.4 1.0 CE A:LYS162 5.0 79.8 1.0 CB A:ASP274 5.0 74.5 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.