Magnesium in PDB 5os4: 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: 5os4 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)	70.60 / 1.88
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.520, 81.520, 174.020, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 24

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5os4). 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: 5os4:
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:29.7 occ:1.00 O3B A:ADP401 2.0 32.6 1.0 OD2 A:ASP274 2.1 30.9 1.0 O2A A:ADP401 2.1 29.7 1.0 OD1 A:ASN261 2.1 30.5 1.0 O A:HOH591 2.2 33.9 1.0 O A:HOH582 2.2 31.9 1.0 CG A:ASP274 3.1 36.2 1.0 CG A:ASN261 3.1 27.9 1.0 PB A:ADP401 3.3 31.6 1.0 PA A:ADP401 3.3 29.1 1.0 ND2 A:ASN261 3.6 28.9 1.0 O3A A:ADP401 3.6 31.1 1.0 CB A:ASP274 3.7 27.8 1.0 O1B A:ADP401 3.9 34.5 1.0 O A:HOH583 3.9 40.0 1.0 OD1 A:ASP274 4.1 34.3 1.0 O A:HOH561 4.1 41.6 1.0 O A:HOH542 4.2 43.5 1.0 O5' A:ADP401 4.3 28.9 1.0 O A:HOH524 4.3 41.7 1.0 O A:HOH597 4.4 30.7 1.0 O1A A:ADP401 4.4 32.4 1.0 C5' A:ADP401 4.5 30.3 1.0 CB A:ASN261 4.5 28.0 1.0 O2B A:ADP401 4.6 37.3 1.0 O A:HOH600 4.6 44.5 1.0 O3' A:ADP401 4.6 30.2 1.0 O A:GLU260 4.7 29.9 1.0 CA A:ASN261 4.9 29.1 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:46.4 occ:1.00 O A:HOH506 1.9 38.0 1.0 O A:HOH562 1.9 55.8 1.0 O A:HOH625 2.2 53.8 1.0 O1B A:ADP401 2.2 34.5 1.0 O A:HOH583 2.3 40.0 1.0 O A:HOH587 2.5 50.2 1.0 OD1 A:ASP274 3.0 34.3 1.0 PB A:ADP401 3.5 31.6 1.0 O A:HOH614 3.5 50.8 1.0 OD2 A:ASP274 3.8 30.9 1.0 CG A:ASP274 3.8 36.2 1.0 NZ A:LYS162 3.9 30.6 1.0 O A:HOH516 4.0 37.8 1.0 O A:HOH636 4.1 44.1 1.0 O3B A:ADP401 4.1 32.6 1.0 O2B A:ADP401 4.1 37.3 1.0 OE1 A:GLU181 4.2 36.0 1.0 CA A:GLY276 4.3 35.8 1.0 O3A A:ADP401 4.7 31.1 1.0 N A:GLY276 4.7 31.1 1.0 CE A:LYS162 4.7 28.0 1.0 OE2 A:GLU181 4.9 32.7 1.0 CD A:GLU181 4.9 41.1 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