Magnesium in PDB 8c15: Aurora A Kinase in Complex with TPX2-Inhibitor 3

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 3:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 3, PDB code: 8c15 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)	70.02 / 2.41
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.857, 80.857, 165.16, 90, 90, 120
R / Rfree (%)	19.9 / 20.7

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 3 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 3 (pdb code 8c15). 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 3, PDB code: 8c15:
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 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:105.9 occ:1.00 O1A A:ADP401 1.9 54.4 1.0 ND2 A:ASN261 2.0 50.4 1.0 OD2 A:ASP274 2.2 82.0 1.0 CG A:ASP274 2.6 67.5 1.0 CB A:ASP274 2.7 58.8 1.0 CG A:ASN261 3.0 47.8 1.0 O1B A:ADP401 3.0 63.4 1.0 O A:HOH512 3.0 88.2 1.0 PA A:ADP401 3.1 56.3 1.0 O A:HOH501 3.4 71.9 1.0 OD1 A:ASN261 3.4 51.8 1.0 O3A A:ADP401 3.5 60.7 1.0 PB A:ADP401 3.5 61.2 1.0 MG A:MG403 3.6 58.2 1.0 O A:HOH507 3.7 46.8 1.0 O3B A:ADP401 3.7 59.6 1.0 OD1 A:ASP274 3.7 66.0 1.0 O2A A:ADP401 3.8 55.0 1.0 CB A:ASN261 4.1 42.5 1.0 CA A:ASP274 4.2 57.5 1.0 O A:HOH526 4.2 72.2 1.0 O5' A:ADP401 4.3 61.0 1.0 CA A:ASN261 4.4 50.9 1.0 O A:GLU260 4.6 57.4 1.0 C5' A:ADP401 4.7 59.9 1.0 O3' A:ADP401 4.7 55.7 1.0 O A:HOH502 4.7 50.2 1.0 N A:ASP274 4.9 57.3 1.0 N A:ASN261 4.9 52.3 1.0 O2B A:ADP401 5.0 62.7 1.0 C A:GLU260 5.0 57.0 1.0

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


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:58.2 occ:1.00 O2 A:T5L405 1.9 85.0 1.0 OD2 A:ASP274 2.0 82.0 1.0 O3B A:ADP401 2.1 59.6 1.0 O A:HOH526 2.1 72.2 1.0 O A:HOH502 2.3 50.2 1.0 OD1 A:ASP274 2.5 66.0 1.0 CG A:ASP274 2.5 67.5 1.0 C3 A:T5L405 2.9 87.9 1.0 PB A:ADP401 3.2 61.2 1.0 O1B A:ADP401 3.2 63.4 1.0 O3 A:T5L405 3.3 88.3 1.0 MG A:MG402 3.6 105.9 1.0 CB A:ASP274 3.9 58.8 1.0 OD2 A:ASP256 4.0 73.2 1.0 C2 A:T5L405 4.2 89.9 1.0 O2B A:ADP401 4.3 62.7 1.0 O3A A:ADP401 4.3 60.7 1.0 CA A:GLY276 4.3 62.0 1.0 NZ A:LYS162 4.3 59.6 1.0 O A:HOH512 4.6 88.2 1.0 N A:GLY276 4.6 61.4 1.0 C A:T5L405 4.6 92.3 1.0 O A:HOH515 4.7 74.4 1.0 O1 A:T5L405 4.7 91.8 1.0 O1A A:ADP401 4.7 54.4 1.0 O A:T5L405 4.8 92.8 1.0 CG A:LYS143 4.8 95.5 1.0 CA A:ASP274 4.8 57.5 1.0 CD1 A:TRP277 4.9 74.0 1.0 O A:ASP274 4.9 59.0 1.0 PA A:ADP401 4.9 56.3 1.0

S.Stockwell, D.Scott, G.Fischer, M.Hyvonen. Selective Inhibitors of the Aurora A-TPX2 Protein-Protein Interaction Exhibit in Vivo Efficacy As Targeted Anti-Mitotic Agents To Be Published.