Magnesium in PDB 5os1: 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: 5os1 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)	71.07 / 1.90
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.060, 82.060, 175.690, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / 25

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

Chlorine

(Cl)

3 atoms

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5os1). 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: 5os1:
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:34.1 occ:1.00 O3B A:ADP401 2.0 37.3 1.0 OD2 A:ASP274 2.1 34.9 1.0 O A:HOH555 2.1 31.7 1.0 O2A A:ADP401 2.1 34.2 1.0 OD1 A:ASN261 2.1 34.1 1.0 O A:HOH567 2.2 37.4 1.0 CG A:ASP274 3.1 35.6 1.0 CG A:ASN261 3.2 33.3 1.0 PB A:ADP401 3.3 37.4 1.0 PA A:ADP401 3.4 33.7 1.0 ND2 A:ASN261 3.6 33.0 1.0 O3A A:ADP401 3.6 34.9 1.0 CB A:ASP274 3.7 34.8 1.0 O A:HOH566 3.9 48.7 1.0 O1B A:ADP401 3.9 36.5 1.0 OD1 A:ASP274 4.2 36.1 1.0 O5' A:ADP401 4.4 31.2 1.0 O A:HOH511 4.4 45.2 1.0 OE1 A:GLU260 4.4 48.9 1.0 O A:HOH563 4.4 37.9 1.0 O1A A:ADP401 4.4 33.8 1.0 CB A:ASN261 4.5 32.5 1.0 CG A:GLU260 4.5 43.0 1.0 C5' A:ADP401 4.5 30.9 1.0 O2B A:ADP401 4.5 38.0 1.0 O3' A:ADP401 4.7 30.4 1.0 O A:GLU260 4.8 36.9 1.0 CA A:ASN261 4.9 32.8 1.0 MG A:MG403 4.9 49.2 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:49.2 occ:1.00 O A:HOH507 2.0 48.0 1.0 O A:HOH588 2.0 94.6 1.0 O1B A:ADP401 2.1 36.5 1.0 O A:HOH566 2.2 48.7 1.0 O A:HOH590 2.3 62.4 1.0 OD1 A:ASP274 2.8 36.1 1.0 PB A:ADP401 3.4 37.4 1.0 OD2 A:ASP274 3.5 34.9 1.0 CG A:ASP274 3.5 35.6 1.0 O A:HOH531 3.7 57.5 1.0 NZ A:LYS162 3.8 34.9 1.0 O3B A:ADP401 3.9 37.3 1.0 O A:HOH512 3.9 36.3 1.0 O2B A:ADP401 4.1 38.0 1.0 O A:HOH605 4.2 61.5 1.0 OE1 A:GLU181 4.3 42.4 1.0 CA A:GLY276 4.5 40.1 1.0 O3A A:ADP401 4.5 34.9 1.0 N A:GLY276 4.7 38.3 1.0 CE A:LYS162 4.8 34.9 1.0 MG A:MG402 4.9 34.1 1.0 OE2 A:GLU181 5.0 40.1 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