Magnesium in PDB 8c1f: Aurora A Kinase in Complex with TPX2-Inhibitor 6

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 6:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 6, PDB code: 8c1f 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)	65.26 / 1.92
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.44, 81.44, 172.01, 90, 90, 120
R / Rfree (%)	20.5 / 23.4

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 6 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 6 (pdb code 8c1f). 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 6, PDB code: 8c1f:
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 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:35.6 occ:1.00 O A:HOH516 2.0 34.6 1.0 O1A A:ADP401 2.1 30.1 1.0 O1B A:ADP401 2.1 35.3 1.0 OD2 A:ASP274 2.1 34.2 1.0 ND2 A:ASN261 2.1 24.5 1.0 O A:HOH540 2.1 30.4 1.0 CG A:ASP274 3.2 34.5 1.0 CG A:ASN261 3.2 28.2 1.0 PB A:ADP401 3.2 36.2 1.0 PA A:ADP401 3.4 31.7 1.0 OD1 A:ASN261 3.5 37.5 1.0 O3A A:ADP401 3.5 31.3 1.0 CB A:ASP274 3.7 32.9 1.0 O3B A:ADP401 3.7 36.8 1.0 MG A:MG403 3.8 35.1 1.0 O A:HOH544 3.9 39.7 1.0 OE1 A:GLU260 4.1 45.2 1.0 OD1 A:ASP274 4.2 35.1 1.0 O5' A:ADP401 4.3 30.2 1.0 C5' A:ADP401 4.4 34.2 1.0 O2A A:ADP401 4.4 33.1 1.0 O3' A:ADP401 4.4 36.1 1.0 O A:HOH569 4.4 33.0 1.0 CG A:GLU260 4.5 35.4 1.0 CB A:ASN261 4.5 29.1 1.0 CE A:LYS143 4.5 78.9 1.0 O2B A:ADP401 4.5 37.8 1.0 O A:HOH511 4.5 48.6 1.0 CD A:GLU260 4.5 66.7 1.0 O A:HOH576 4.6 62.2 1.0 O A:GLU260 4.7 30.6 1.0 CA A:ASN261 4.8 28.6 1.0 O A:HOH515 4.8 34.8 1.0 OD2 A:ASP256 4.9 39.2 1.0 C A:GLU260 4.9 32.0 1.0 NZ A:LYS143 4.9 85.8 1.0 N A:ASN261 4.9 29.0 1.0 C3' A:ADP401 5.0 34.4 1.0

Magnesium binding site 2 out of 2 in the Aurora A Kinase in Complex with TPX2-Inhibitor 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:35.1 occ:1.00 O2 A:T5L409 1.9 43.8 1.0 O3B A:ADP401 1.9 36.8 1.0 O A:HOH515 2.0 34.8 1.0 OD1 A:ASP274 2.1 35.1 1.0 O A:HOH544 2.1 39.7 1.0 OD2 A:ASP274 2.2 34.2 1.0 CG A:ASP274 2.4 34.5 1.0 C3 A:T5L409 3.0 48.9 1.0 PB A:ADP401 3.1 36.2 1.0 O1B A:ADP401 3.3 35.3 1.0 O3 A:T5L409 3.4 50.1 1.0 MG A:MG402 3.8 35.6 1.0 CB A:ASP274 3.9 32.9 1.0 O A:HOH516 4.1 34.6 1.0 OD2 A:ASP256 4.1 39.2 1.0 CA A:GLY276 4.1 36.5 1.0 O2B A:ADP401 4.1 37.8 1.0 NZ A:LYS162 4.2 32.2 1.0 C2 A:T5L409 4.2 48.9 1.0 O3A A:ADP401 4.2 31.3 1.0 N A:GLY276 4.3 35.4 1.0 O A:HOH511 4.4 48.6 1.0 O1A A:ADP401 4.5 30.1 1.0 C A:T5L409 4.5 45.8 1.0 O A:T5L409 4.6 42.3 1.0 O A:ASP274 4.7 31.6 1.0 CA A:ASP274 4.7 31.1 1.0 O1 A:T5L409 4.8 42.6 1.0 C A:ASP274 4.8 34.7 1.0 PA A:ADP401 4.8 31.7 1.0 CD1 A:TRP277 4.9 47.5 1.0 OD1 A:ASN261 4.9 37.5 1.0 CG A:LYS143 4.9 69.2 1.0 C A:GLY276 5.0 42.4 1.0 O2A A:ADP401 5.0 33.1 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.