Magnesium in PDB 8c1k: Aurora A Kinase in Complex with TPX2-Inhibitor CAM2602

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor CAM2602:
2.7.11.1;

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor CAM2602, PDB code: 8c1k 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)	71.14 / 2.43
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.142, 82.142, 169.177, 90, 90, 120
R / Rfree (%)	21.7 / 24.2

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor CAM2602 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 CAM2602 (pdb code 8c1k). 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 CAM2602, PDB code: 8c1k:
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 CAM2602


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 CAM2602 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:65.7 occ:1.00 O A:HOH519 2.0 61.9 1.0 ND2 A:ASN261 2.0 56.5 1.0 O A:HOH504 2.1 59.6 1.0 OD2 A:ASP274 2.1 86.9 1.0 O1B A:ADP402 2.4 68.0 1.0 O1A A:ADP402 2.5 60.4 1.0 CG A:ASN261 3.1 67.7 1.0 CG A:ASP274 3.3 73.8 1.0 OD1 A:ASN261 3.3 67.8 1.0 O A:HOH507 3.4 118.6 1.0 PB A:ADP402 3.5 70.0 1.0 PA A:ADP402 3.7 64.2 1.0 O3A A:ADP402 3.8 67.0 1.0 OE2 A:GLU260 3.8 83.2 1.0 CB A:ASP274 3.9 65.4 1.0 CD A:GLU260 3.9 93.7 1.0 MG A:MG404 3.9 82.4 1.0 O3B A:ADP402 4.1 64.0 1.0 NZ A:LYS143 4.2 87.7 1.0 O3' A:ADP402 4.2 62.1 1.0 CG A:GLU260 4.3 68.0 1.0 OE1 A:GLU260 4.3 99.2 1.0 OD1 A:ASP274 4.4 74.3 1.0 CB A:ASN261 4.4 47.2 1.0 C5' A:ADP402 4.5 60.3 1.0 O5' A:ADP402 4.5 62.1 1.0 O A:GLU260 4.6 61.3 1.0 O A:HOH527 4.6 54.8 1.0 O2A A:ADP402 4.7 62.9 1.0 O2B A:ADP402 4.8 70.3 1.0 C A:GLU260 4.8 62.4 1.0 CA A:ASN261 4.8 54.7 1.0 N A:ASN261 4.9 55.2 1.0 OD2 A:ASP256 4.9 70.3 1.0 C3' A:ADP402 4.9 60.6 1.0 CB A:GLU260 5.0 62.9 1.0

Magnesium binding site 2 out of 2 in the Aurora A Kinase in Complex with TPX2-Inhibitor CAM2602


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 CAM2602 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:82.4 occ:1.00 O2 A:T5L405 1.9 82.8 1.0 O A:HOH505 2.1 64.6 1.0 O3B A:ADP402 2.1 64.0 1.0 OD1 A:ASP274 2.3 74.3 1.0 OD2 A:ASP274 2.4 86.9 1.0 CG A:ASP274 2.7 73.8 1.0 C3 A:T5L405 2.9 81.7 1.0 O1B A:ADP402 3.0 68.0 1.0 PB A:ADP402 3.1 70.0 1.0 O3 A:T5L405 3.1 82.9 1.0 O A:HOH519 3.7 61.9 1.0 OD2 A:ASP256 3.7 70.3 1.0 MG A:MG403 3.9 65.7 1.0 CB A:ASP274 4.1 65.4 1.0 C2 A:T5L405 4.2 80.7 1.0 O2B A:ADP402 4.2 70.3 1.0 O3A A:ADP402 4.3 67.0 1.0 CA A:GLY276 4.6 65.4 1.0 NZ A:LYS162 4.6 52.9 1.0 CD1 A:TRP277 4.7 75.0 1.0 C A:T5L405 4.7 79.2 1.0 CG A:LYS143 4.7 78.4 1.0 N A:GLY276 4.7 65.0 1.0 O1A A:ADP402 4.8 60.4 1.0 O A:T5L405 4.8 81.2 1.0 O1 A:T5L405 4.9 77.0 1.0 CA A:ASP274 4.9 63.6 1.0 OD1 A:ASN261 4.9 67.8 1.0 CG A:ASP256 4.9 70.3 1.0 NE1 A:TRP277 5.0 75.4 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.