Magnesium in PDB 4dee: Aurora A in Complex with Adp

All present enzymatic activity of Aurora A in Complex with Adp:
2.7.11.1;

The structure of Aurora A in Complex with Adp, PDB code: 4dee was solved by M.P.Martin, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.75 / 2.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.110, 81.110, 173.890, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 25.9

The binding sites of Magnesium atom in the Aurora A in Complex with Adp (pdb code 4dee). 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 in Complex with Adp, PDB code: 4dee:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Aurora A in Complex with Adp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Aurora A in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg501 b:22.9 occ:1.00 O2A A:ADP503 2.0 24.0 1.0 O A:HOH707 2.0 26.4 1.0 OD1 A:ASP274 2.1 25.1 1.0 OD1 A:ASN261 2.1 22.2 1.0 O2B A:ADP503 2.2 22.8 1.0 O A:HOH670 2.2 27.4 1.0 CG A:ASP274 3.1 25.9 1.0 CG A:ASN261 3.1 20.8 1.0 PB A:ADP503 3.3 24.7 1.0 PA A:ADP503 3.3 24.1 1.0 ND2 A:ASN261 3.5 19.8 1.0 O3A A:ADP503 3.6 24.4 1.0 CB A:ASP274 3.7 24.8 1.0 O1B A:ADP503 3.7 26.5 1.0 O A:HOH667 4.1 40.6 1.0 O A:HOH706 4.1 31.5 1.0 OD2 A:ASP274 4.1 26.7 1.0 O A:HOH656 4.2 31.7 1.0 OE2 A:GLU260 4.2 33.0 1.0 O5' A:ADP503 4.3 22.5 1.0 O1A A:ADP503 4.3 24.1 1.0 C5' A:ADP503 4.4 24.1 1.0 O A:HOH622 4.4 28.4 1.0 CB A:ASN261 4.5 21.1 1.0 MG A:MG502 4.5 29.6 1.0 O3B A:ADP503 4.5 24.9 1.0 CG A:GLU260 4.6 31.9 1.0 O A:GLU260 4.8 26.0 1.0 O3' A:ADP503 4.8 24.6 1.0 CA A:ASN261 4.9 21.4 1.0 CD A:GLU260 4.9 35.0 1.0

Magnesium binding site 2 out of 2 in the Aurora A in Complex with Adp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Aurora A in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:29.6 occ:1.00 O A:HOH706 2.2 31.5 1.0 OD2 A:ASP274 2.2 26.7 1.0 O1B A:ADP503 2.2 26.5 1.0 O A:HOH705 2.5 29.8 1.0 O A:HOH703 2.7 32.3 1.0 CG A:ASP274 2.9 25.9 1.0 OD1 A:ASP274 3.0 25.1 1.0 O A:HOH704 3.0 48.2 1.0 PB A:ADP503 3.5 24.7 1.0 O A:HOH671 3.7 17.4 1.0 OE1 A:GLU181 3.8 36.0 1.0 O2B A:ADP503 3.9 22.8 1.0 NZ A:LYS162 4.3 28.3 1.0 CA A:GLY276 4.3 29.9 1.0 CB A:ASP274 4.4 24.8 1.0 O3B A:ADP503 4.4 24.9 1.0 N A:GLY276 4.4 28.4 1.0 MG A:MG501 4.5 22.9 1.0 O A:HOH656 4.5 31.7 1.0 O3A A:ADP503 4.6 24.4 1.0 CD A:GLU181 4.8 36.0 1.0 CA A:ASP274 4.9 24.7 1.0 O A:ASP274 4.9 26.1 1.0 C A:ASP274 4.9 26.2 1.0 O A:HOH707 4.9 26.4 1.0

H.R.Lawrence, M.P.Martin, Y.Luo, R.Pireddu, H.Yang, H.Gevariya, S.Ozcan, J.Y.Zhu, R.Kendig, M.Rodriguez, R.Elias, J.Q.Cheng, S.M.Sebti, E.Schonbrunn, N.J.Lawrence. Development of O-Chlorophenyl Substituted Pyrimidines As Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem. V. 55 7392 2012.
ISSN: ISSN 0022-2623
PubMed: 22803810
DOI: 10.1021/JM300334D