Magnesium in PDB 5ors: 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: 5ors 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)	66.02 / 1.98
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.230, 82.230, 176.010, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 25.7

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5ors). 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: 5ors:
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:35.2 occ:1.00 O3B A:ADP401 2.0 36.0 1.0 OD2 A:ASP274 2.0 37.4 1.0 O2A A:ADP401 2.1 38.5 1.0 OD1 A:ASN261 2.1 35.3 1.0 O A:HOH560 2.2 34.4 1.0 O A:HOH558 2.2 39.2 1.0 CG A:ASP274 3.0 38.4 1.0 CG A:ASN261 3.1 34.2 1.0 PB A:ADP401 3.2 34.9 1.0 PA A:ADP401 3.3 28.9 1.0 O3A A:ADP401 3.5 37.8 1.0 ND2 A:ASN261 3.5 34.0 1.0 CB A:ASP274 3.6 35.8 1.0 O A:HOH543 3.8 45.9 1.0 O1B A:ADP401 3.8 36.7 1.0 OD1 A:ASP274 4.1 38.7 1.0 O A:HOH567 4.2 50.8 1.0 O A:HOH565 4.4 39.1 1.0 O1A A:ADP401 4.4 38.1 1.0 O5' A:ADP401 4.4 38.1 1.0 O A:HOH524 4.4 42.1 1.0 OE1 A:GLU260 4.4 65.9 1.0 O2B A:ADP401 4.5 42.2 1.0 CB A:ASN261 4.5 39.0 1.0 C5' A:ADP401 4.5 38.0 1.0 CG A:GLU260 4.6 48.3 1.0 MG A:MG403 4.6 42.8 1.0 O A:GLU260 4.7 41.2 1.0 O A:HOH583 4.8 49.5 1.0 O3' A:ADP401 4.8 34.7 1.0 CA A:ASN261 4.9 35.7 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:42.8 occ:1.00 O A:HOH543 2.1 45.9 1.0 O A:HOH606 2.2 48.2 1.0 O1B A:ADP401 2.2 36.7 1.0 O A:HOH502 2.2 41.4 1.0 O A:HOH607 2.2 51.9 1.0 OD1 A:ASP274 2.4 38.7 1.0 CG A:ASP274 3.2 38.4 1.0 OD2 A:ASP274 3.2 37.4 1.0 PB A:ADP401 3.4 34.9 1.0 O A:HOH508 3.7 50.5 1.0 O A:HOH510 3.8 38.6 1.0 O3B A:ADP401 3.9 36.0 1.0 NZ A:LYS162 3.9 36.3 1.0 O2B A:ADP401 4.2 42.2 1.0 OE1 A:GLU181 4.2 47.1 1.0 CA A:GLY276 4.5 40.3 1.0 O3A A:ADP401 4.6 37.8 1.0 MG A:MG402 4.6 35.2 1.0 CB A:ASP274 4.6 35.8 1.0 N A:GLY276 4.7 41.1 1.0 O A:HOH524 4.9 42.1 1.0 CE A:LYS162 4.9 33.5 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