Magnesium in PDB 5os6: 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: 5os6 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)	70.77 / 2.20
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.720, 81.720, 174.290, 90.00, 90.00, 120.00
R / Rfree (%)	21.2 / 27.7

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5os6). 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: 5os6:
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:45.3 occ:1.00 O2A A:ADP401 2.1 43.0 1.0 OD2 A:ASP274 2.1 39.5 1.0 O3B A:ADP401 2.1 42.6 1.0 OD1 A:ASN261 2.1 41.8 1.0 O A:HOH519 2.1 46.1 1.0 O A:HOH545 2.2 51.1 1.0 CG A:ASN261 3.1 37.8 1.0 CG A:ASP274 3.2 46.8 1.0 PB A:ADP401 3.3 44.2 1.0 PA A:ADP401 3.4 43.3 1.0 ND2 A:ASN261 3.4 35.8 1.0 CB A:ASP274 3.7 41.8 1.0 O3A A:ADP401 3.7 43.5 1.0 O A:HOH507 3.8 48.6 1.0 O1B A:ADP401 3.9 46.1 1.0 OD1 A:ASP274 4.2 46.5 1.0 O A:HOH536 4.3 48.6 1.0 O1A A:ADP401 4.4 42.1 1.0 O5' A:ADP401 4.4 40.3 1.0 CB A:ASN261 4.5 38.8 1.0 C5' A:ADP401 4.6 46.0 1.0 O2B A:ADP401 4.6 46.9 1.0 MG A:MG403 4.8 49.9 1.0 O3' A:ADP401 4.9 45.3 1.0 OE1 A:GLU260 4.9 68.4 1.0 CA A:ASN261 4.9 39.8 1.0 O A:GLU260 5.0 41.1 1.0 OD2 A:ASP256 5.0 46.5 1.0 O A:HOH554 5.0 54.2 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:49.9 occ:1.00 O A:HOH507 2.1 48.6 1.0 O A:HOH557 2.1 53.9 1.0 O1B A:ADP401 2.2 46.1 1.0 O A:HOH501 2.6 43.9 1.0 OD1 A:ASP274 2.6 46.5 1.0 OD2 A:ASP274 3.2 39.5 1.0 CG A:ASP274 3.3 46.8 1.0 PB A:ADP401 3.4 44.2 1.0 O A:HOH521 3.5 55.6 1.0 O A:HOH509 3.7 48.3 1.0 O3B A:ADP401 3.9 42.6 1.0 NZ A:LYS162 3.9 42.1 1.0 O2B A:ADP401 4.1 46.9 1.0 O A:HOH564 4.2 53.7 1.0 OE1 A:GLU181 4.4 51.4 1.0 CA A:GLY276 4.4 45.8 1.0 O3A A:ADP401 4.6 43.5 1.0 O A:HOH536 4.7 48.6 1.0 N A:GLY276 4.7 43.3 1.0 CB A:ASP274 4.7 41.8 1.0 MG A:MG402 4.8 45.3 1.0 CE A:LYS162 4.9 34.4 1.0 OE2 A:GLU181 5.0 43.4 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