Magnesium in PDB 5os0: Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment

All present enzymatic activity of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment:
2.7.11.1;

The structure of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment, PDB code: 5os0 was solved by P.J.Mcintyre, P.M.Collins, F.Von Delft, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.20 / 1.74
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.210, 82.210, 175.860, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 26.4

The structure of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5os0). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment, PDB code: 5os0:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:31.3 occ:1.00 OD2 A:ASP274 2.0 29.8 1.0 O2A A:ADP401 2.1 32.0 1.0 O3B A:ADP401 2.1 33.0 1.0 OD1 A:ASN261 2.1 32.4 1.0 O A:HOH595 2.2 31.4 1.0 O A:HOH591 2.2 32.8 1.0 CG A:ASP274 3.1 35.9 1.0 CG A:ASN261 3.2 31.1 1.0 PA A:ADP401 3.3 29.9 1.0 PB A:ADP401 3.3 35.3 1.0 ND2 A:ASN261 3.5 28.9 1.0 CB A:ASP274 3.6 30.8 1.0 O3A A:ADP401 3.6 31.2 1.0 O A:HOH536 3.9 40.8 1.0 O1B A:ADP401 3.9 33.2 1.0 O A:HOH537 4.1 47.5 1.0 O A:HOH539 4.1 46.2 1.0 OD1 A:ASP274 4.1 35.7 1.0 O A:HOH588 4.4 36.1 1.0 O1A A:ADP401 4.4 35.1 1.0 O5' A:ADP401 4.4 30.3 1.0 C5' A:ADP401 4.5 34.4 1.0 O A:HOH548 4.5 41.6 1.0 CB A:ASN261 4.5 31.8 1.0 O A:HOH586 4.6 43.8 1.0 O2B A:ADP401 4.6 37.4 1.0 O3' A:ADP401 4.7 30.6 1.0 O A:GLU260 4.8 33.6 1.0 CA A:ASN261 4.9 31.6 1.0 MG A:MG403 4.9 41.1 1.0 CG A:GLU260 4.9 41.9 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:41.1 occ:1.00 O A:HOH501 2.0 38.0 1.0 O A:HOH536 2.0 40.8 1.0 O1B A:ADP401 2.1 33.2 1.0 O A:HOH619 2.1 43.8 1.0 O A:HOH624 2.1 49.6 1.0 OD1 A:ASP274 2.8 35.7 1.0 PB A:ADP401 3.4 35.3 1.0 OD2 A:ASP274 3.5 29.8 1.0 CG A:ASP274 3.5 35.9 1.0 O A:HOH528 3.6 50.7 1.0 O A:HOH638 3.9 48.6 1.0 NZ A:LYS162 4.0 30.1 1.0 O3B A:ADP401 4.0 33.0 1.0 O A:HOH526 4.0 37.7 1.0 O2B A:ADP401 4.1 37.4 1.0 OE1 A:GLU181 4.2 36.2 1.0 CA A:GLY276 4.4 36.7 1.0 O3A A:ADP401 4.5 31.2 1.0 N A:GLY276 4.7 34.5 1.0 CE A:LYS162 4.8 30.3 1.0 MG A:MG402 4.9 31.3 1.0 CB A:ASP274 5.0 30.8 1.0

P.J.Mcintyre, P.M.Collins, L.Vrzal, K.Birchall, L.H.Arnold, C.Mpamhanga, P.J.Coombs, S.G.Burgess, M.W.Richards, A.Winter, V.Veverka, F.V.Delft, A.Merritt, R.Bayliss. Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. Acs Chem. Biol. V. 12 2906 2017.
ISSN: ESSN 1554-8937
PubMed: 29045126
DOI: 10.1021/ACSCHEMBIO.7B00537