Magnesium in PDB 5dnr: Aurora A Kinase in Complex with Atp in Space Group P41212

All present enzymatic activity of Aurora A Kinase in Complex with Atp in Space Group P41212:
2.7.11.1;

The structure of Aurora A Kinase in Complex with Atp in Space Group P41212, PDB code: 5dnr was solved by M.Janecek, M.Rossmann, P.Sharma, A.Emery, G.Mckenzie, D.Huggins, S.Stockwell, J.A.Stokes, E.G.Almeida, B.Hardwick, A.J.Narvaez, M.Hyvonen, D.R.Spring, A.Venkitaraman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.22 / 1.95
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.460, 81.460, 137.380, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 22.6

The binding sites of Magnesium atom in the Aurora A Kinase in Complex with Atp in Space Group P41212 (pdb code 5dnr). 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 Atp in Space Group P41212, PDB code: 5dnr:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Aurora A Kinase in Complex with Atp in Space Group P41212


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 Atp in Space Group P41212 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:27.0 occ:1.00 O2A A:ATP403 1.8 23.0 1.0 O2B A:ATP403 1.9 22.1 1.0 OD2 A:ASP274 2.1 28.5 1.0 O A:HOH560 2.2 28.7 1.0 O A:HOH599 2.2 25.7 1.0 OD1 A:ASN261 2.2 24.8 1.0 CG A:ASP274 3.1 26.5 1.0 PA A:ATP403 3.1 26.0 1.0 PB A:ATP403 3.2 27.0 1.0 CG A:ASN261 3.2 31.4 1.0 O3A A:ATP403 3.5 28.3 1.0 ND2 A:ASN261 3.6 27.4 1.0 O2G A:ATP403 3.6 45.5 1.0 CB A:ASP274 3.7 24.1 1.0 O3B A:ATP403 3.8 28.7 1.0 O5' A:ATP403 3.9 24.9 1.0 O A:HOH574 4.0 50.2 1.0 OD1 A:ASP274 4.1 27.5 1.0 OE2 A:GLU260 4.3 38.2 1.0 O1A A:ATP403 4.3 25.5 1.0 O A:HOH613 4.3 29.1 1.0 O A:HOH525 4.4 36.4 1.0 PG A:ATP403 4.4 50.8 1.0 O1B A:ATP403 4.5 27.6 1.0 C5' A:ATP403 4.5 24.5 1.0 CG A:GLU260 4.5 30.9 1.0 O A:HOH538 4.5 41.0 1.0 CB A:ASN261 4.6 24.4 1.0 O A:GLU260 4.8 29.2 1.0 C3' A:ATP403 4.8 25.8 1.0 CD A:GLU260 4.9 51.0 1.0 CA A:ASN261 4.9 26.0 1.0

Magnesium binding site 2 out of 2 in the Aurora A Kinase in Complex with Atp in Space Group P41212


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 Atp in Space Group P41212 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:30.0 occ:1.00 O3G A:ATP403 2.2 53.1 1.0 OE1 A:GLU181 2.5 33.2 1.0 PG A:ATP403 3.0 50.8 1.0 O1G A:ATP403 3.0 51.2 1.0 NZ A:LYS162 3.4 28.3 1.0 CD A:GLU181 3.4 42.0 1.0 O3B A:ATP403 3.5 28.7 1.0 OE2 A:GLU181 3.6 30.2 1.0 CE A:LYS162 3.8 28.7 1.0 OD1 A:ASP274 4.3 27.5 1.0 CA A:GLY276 4.3 31.4 1.0 O2G A:ATP403 4.4 45.5 1.0 CD2 A:LEU164 4.4 38.4 1.0 CG A:GLU181 4.8 33.4 1.0 N A:GLY276 4.9 30.7 1.0 PB A:ATP403 4.9 27.0 1.0 O1B A:ATP403 5.0 27.6 1.0

M.Janecek, M.Rossmann, P.Sharma, A.Emery, D.J.Huggins, S.R.Stockwell, J.E.Stokes, Y.S.Tan, E.G.Almeida, B.Hardwick, A.J.Narvaez, M.Hyvonen, D.R.Spring, G.J.Mckenzie, A.R.Venkitaraman. Allosteric Modulation of Aurka Kinase Activity By A Small-Molecule Inhibitor of Its Protein-Protein Interaction with TPX2. Sci Rep V. 6 28528 2016.
ISSN: ESSN 2045-2322
PubMed: 27339427
DOI: 10.1038/SREP28528