Magnesium in PDB 8c14: 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: 8c14 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)	69.90 / 1.93
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.038, 81.038, 138.181, 90, 90, 90
R / Rfree (%)	18.1 / 19.4

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

Chlorine

(Cl)

7 atoms

The binding sites of Magnesium atom in the Aurora A Kinase in Complex with TPX2-Inhibitor 9 (pdb code 8c14). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Aurora A Kinase in Complex with TPX2-Inhibitor 9, PDB code: 8c14:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 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:Mg401 b:28.9 occ:1.00 O A:HOH601 2.0 25.3 1.0 O3B A:ADP417 2.0 24.2 1.0 O2A A:ADP417 2.1 23.4 1.0 OD2 A:ASP274 2.1 28.2 1.0 O A:HOH579 2.1 30.8 1.0 OD1 A:ASN261 2.2 26.5 1.0 CG A:ASP274 3.1 26.4 1.0 CG A:ASN261 3.2 27.8 1.0 PB A:ADP417 3.2 28.8 1.0 PA A:ADP417 3.3 27.3 1.0 O3A A:ADP417 3.5 29.6 1.0 ND2 A:ASN261 3.5 27.4 1.0 CB A:ASP274 3.6 23.2 1.0 MG A:MG402 3.7 39.7 1.0 O A:HOH501 3.7 35.0 1.0 O2B A:ADP417 3.7 28.6 1.0 OD1 A:ASP274 4.1 25.7 1.0 O5' A:ADP417 4.3 25.8 1.0 OE2 A:GLU260 4.3 45.0 1.0 O A:HOH602 4.3 30.2 1.0 O1A A:ADP417 4.3 29.2 1.0 C5' A:ADP417 4.4 25.8 1.0 O A:HOH616 4.4 51.4 1.0 O A:HOH505 4.4 41.1 1.0 O1B A:ADP417 4.4 27.9 1.0 O3' A:ADP417 4.5 26.6 1.0 CB A:ASN261 4.5 23.9 1.0 CG A:GLU260 4.5 34.0 1.0 O A:GLU260 4.9 28.6 1.0 CA A:ASN261 4.9 25.1 1.0 OD2 A:ASP256 4.9 36.2 1.0 CD A:GLU260 4.9 57.5 1.0 C3' A:ADP417 5.0 26.1 1.0

Magnesium binding site 2 out of 3 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 2 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:39.7 occ:1.00 O2 A:T5L418 1.9 46.7 1.0 OD2 A:ASP274 2.1 28.2 1.0 OD1 A:ASP274 2.1 25.7 1.0 O A:HOH501 2.2 35.0 1.0 O2B A:ADP417 2.2 28.6 1.0 CG A:ASP274 2.4 26.4 1.0 O A:HOH502 2.5 41.2 1.0 C3 A:T5L418 2.8 55.1 1.0 O3 A:T5L418 3.0 57.8 1.0 PB A:ADP417 3.2 28.8 1.0 O3B A:ADP417 3.2 24.2 1.0 MG A:MG401 3.7 28.9 1.0 CB A:ASP274 3.9 23.2 1.0 O A:HOH579 4.1 30.8 1.0 OD2 A:ASP256 4.1 36.2 1.0 O A:HOH505 4.1 41.1 1.0 C2 A:T5L418 4.2 55.5 1.0 O1B A:ADP417 4.2 27.9 1.0 CA A:GLY276 4.3 32.1 1.0 O3A A:ADP417 4.3 29.6 1.0 NZ A:LYS162 4.3 26.8 1.0 C A:T5L418 4.4 54.6 1.0 O A:T5L418 4.4 53.0 1.0 O2A A:ADP417 4.4 23.4 1.0 N A:GLY276 4.5 32.4 1.0 O1 A:T5L418 4.6 52.0 1.0 C1 A:T5L418 4.7 56.9 1.0 CA A:ASP274 4.7 23.9 1.0 O A:ASP274 4.8 29.1 1.0 PA A:ADP417 4.8 27.3 1.0 C A:ASP274 4.9 30.3 1.0 ND2 A:ASN261 4.9 27.4 1.0

Magnesium binding site 3 out of 3 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 3 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:61.4 occ:1.00 O A:HOH638 2.0 56.2 1.0 O A:HOH556 2.0 66.1 1.0 O A:HOH515 2.1 49.4 1.0 O A:HOH696 2.1 59.4 1.0 O A:HOH698 2.4 46.4 1.0 O A:HOH688 2.4 54.1 1.0 OE2 A:GLU330 3.5 56.0 1.0 O A:GLY325 4.1 37.3 1.0 CD A:PRO327 4.2 33.7 1.0 OE2 A:GLU321 4.2 34.9 1.0 O A:HOH695 4.3 51.8 1.0 CD A:GLU330 4.4 64.5 1.0 CA A:LYS326 4.5 34.2 1.0 O A:HOH583 4.6 63.4 1.0 OE1 A:GLU330 4.6 54.8 1.0 CB A:LYS326 4.6 38.1 1.0 O A:HOH542 4.7 40.1 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.