Magnesium in PDB 5osf: 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: 5osf 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)	45.15 / 1.89
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.200, 82.200, 175.210, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 25.4

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5osf). 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: 5osf:
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:37.9 occ:1.00 O3B A:ADP401 2.0 41.4 1.0 OD2 A:ASP274 2.1 39.7 1.0 OD1 A:ASN261 2.1 35.9 1.0 O2A A:ADP401 2.1 36.5 1.0 O A:HOH544 2.2 38.2 1.0 O A:HOH562 2.2 40.9 1.0 CG A:ASP274 3.1 40.2 1.0 CG A:ASN261 3.2 35.6 1.0 PB A:ADP401 3.3 41.4 1.0 PA A:ADP401 3.3 36.6 1.0 O3A A:ADP401 3.6 36.6 1.0 ND2 A:ASN261 3.6 35.9 1.0 CB A:ASP274 3.7 38.5 1.0 O A:HOH524 3.8 51.0 1.0 O1B A:ADP401 3.9 40.3 1.0 OD1 A:ASP274 4.2 40.8 1.0 O1A A:ADP401 4.4 37.4 1.0 O A:HOH513 4.4 47.2 1.0 O5' A:ADP401 4.4 37.0 1.0 O A:HOH552 4.4 46.2 1.0 CB A:ASN261 4.5 35.0 1.0 C5' A:ADP401 4.5 36.6 1.0 O2B A:ADP401 4.6 42.3 1.0 O A:HOH568 4.7 59.3 1.0 CG A:GLU260 4.7 53.6 1.0 O A:GLU260 4.7 43.7 1.0 O3' A:ADP401 4.8 36.0 1.0 CA A:ASN261 4.9 38.5 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:56.0 occ:1.00 O A:HOH516 2.2 69.1 1.0 O1B A:ADP401 2.3 40.3 1.0 O A:HOH579 2.3 57.9 1.0 O A:HOH524 2.4 51.0 1.0 OD1 A:ASP274 2.8 40.8 1.0 O A:HOH512 3.5 59.1 1.0 PB A:ADP401 3.5 41.4 1.0 CG A:ASP274 3.6 40.2 1.0 OD2 A:ASP274 3.6 39.7 1.0 NZ A:LYS162 3.8 40.5 1.0 O A:HOH584 4.0 63.3 1.0 O A:HOH522 4.0 45.4 1.0 OE1 A:GLU181 4.1 48.9 1.0 CA A:GLY276 4.2 42.1 1.0 O3B A:ADP401 4.2 41.4 1.0 O2B A:ADP401 4.2 42.3 1.0 N A:GLY276 4.5 41.4 1.0 O3A A:ADP401 4.7 36.6 1.0 CE A:LYS162 4.7 38.4 1.0 CD A:GLU181 4.8 47.3 1.0 OE2 A:GLU181 4.8 46.0 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