Magnesium in PDB 5osd: 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: 5osd 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)	70.97 / 1.99
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.950, 81.950, 175.350, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 24

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

Chlorine

(Cl)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5osd). 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: 5osd:
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:41.1 occ:1.00 O2A A:ADP401 2.1 40.8 1.0 OD2 A:ASP274 2.1 41.5 1.0 O A:HOH561 2.1 39.8 1.0 O3B A:ADP401 2.1 41.1 1.0 OD1 A:ASN261 2.2 39.0 1.0 O A:HOH548 2.2 41.5 1.0 CG A:ASP274 3.2 48.1 1.0 CG A:ASN261 3.2 41.5 1.0 PB A:ADP401 3.3 47.0 1.0 PA A:ADP401 3.4 38.5 1.0 ND2 A:ASN261 3.5 37.7 1.0 O3A A:ADP401 3.6 46.9 1.0 CB A:ASP274 3.7 39.9 1.0 O1B A:ADP401 3.8 49.3 1.0 O A:HOH552 3.8 50.0 1.0 OD1 A:ASP274 4.2 42.3 1.0 O A:HOH523 4.3 48.9 1.0 OE1 A:GLU260 4.3 67.4 1.0 O5' A:ADP401 4.4 39.6 1.0 O1A A:ADP401 4.4 46.8 1.0 O A:HOH574 4.5 54.4 1.0 C5' A:ADP401 4.5 37.8 1.0 CB A:ASN261 4.5 42.9 1.0 CG A:GLU260 4.6 62.1 1.0 O2B A:ADP401 4.6 47.7 1.0 MG A:MG403 4.8 55.2 1.0 O A:GLU260 4.8 38.9 1.0 O3' A:ADP401 4.9 38.0 1.0 CA A:ASN261 4.9 37.4 1.0 CD A:GLU260 5.0 77.2 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:55.2 occ:1.00 O A:HOH585 2.1 0.7 1.0 O A:HOH552 2.1 50.0 1.0 O A:HOH502 2.1 50.3 1.0 O1B A:ADP401 2.2 49.3 1.0 O A:HOH587 2.2 65.4 1.0 OD1 A:ASP274 2.6 42.3 1.0 PB A:ADP401 3.4 47.0 1.0 CG A:ASP274 3.4 48.1 1.0 OD2 A:ASP274 3.4 41.5 1.0 O A:HOH528 3.7 67.1 1.0 O A:HOH516 3.8 57.0 1.0 O3B A:ADP401 3.8 41.1 1.0 NZ A:LYS162 3.9 42.4 1.0 O A:HOH596 3.9 66.7 1.0 O2B A:ADP401 4.0 47.7 1.0 OE1 A:GLU181 4.3 54.5 1.0 CA A:GLY276 4.5 47.6 1.0 O3A A:ADP401 4.6 46.9 1.0 N A:GLY276 4.7 46.2 1.0 MG A:MG402 4.8 41.1 1.0 CB A:ASP274 4.8 39.9 1.0 CE A:LYS162 4.9 40.5 1.0 O A:HOH523 5.0 48.9 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