Magnesium in PDB 5orx: 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: 5orx 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)	66.07 / 1.88
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.400, 82.400, 174.810, 90.00, 90.00, 120.00
R / Rfree (%)	22 / 27

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

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5orx). 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: 5orx:
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:37.5 occ:1.00 OD2 A:ASP274 2.0 32.5 1.0 O2A A:ADP401 2.1 34.6 1.0 O A:HOH585 2.2 34.2 1.0 O3B A:ADP401 2.2 39.7 1.0 OD1 A:ASN261 2.2 32.6 1.0 O A:HOH572 2.3 35.8 1.0 CG A:ASP274 3.1 39.5 1.0 CG A:ASN261 3.2 32.9 1.0 PA A:ADP401 3.3 33.6 1.0 PB A:ADP401 3.4 42.7 1.0 ND2 A:ASN261 3.5 32.3 1.0 CB A:ASP274 3.6 30.7 1.0 O3A A:ADP401 3.6 36.1 1.0 O A:HOH518 3.9 48.0 1.0 O1B A:ADP401 3.9 39.8 1.0 OD1 A:ASP274 4.1 36.3 1.0 O A:HOH534 4.2 46.2 1.0 O A:HOH556 4.2 49.5 1.0 O5' A:ADP401 4.4 34.4 1.0 O1A A:ADP401 4.4 36.8 1.0 O A:HOH554 4.4 47.1 1.0 O A:HOH579 4.5 38.5 1.0 C5' A:ADP401 4.5 35.5 1.0 O A:HOH584 4.5 47.6 1.0 CB A:ASN261 4.6 33.9 1.0 O2B A:ADP401 4.6 47.9 1.0 O3' A:ADP401 4.7 33.5 1.0 O A:GLU260 4.7 33.1 1.0 CA A:ASN261 4.9 33.8 1.0 MG A:MG403 4.9 50.1 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:50.1 occ:1.00 O A:HOH518 2.0 48.0 1.0 O A:HOH508 2.0 45.8 1.0 O A:HOH609 2.0 66.1 1.0 O1B A:ADP401 2.1 39.8 1.0 OD1 A:ASP274 2.9 36.3 1.0 PB A:ADP401 3.4 42.7 1.0 OD2 A:ASP274 3.5 32.5 1.0 CG A:ASP274 3.6 39.5 1.0 O A:HOH525 3.6 57.1 1.0 O A:HOH523 3.8 39.5 1.0 NZ A:LYS162 3.9 36.0 1.0 O3B A:ADP401 4.0 39.7 1.0 O2B A:ADP401 4.1 47.9 1.0 CA A:GLY276 4.3 35.3 1.0 OE1 A:GLU181 4.4 38.2 1.0 O3A A:ADP401 4.5 36.1 1.0 N A:GLY276 4.6 35.6 1.0 CE A:LYS162 4.9 40.3 1.0 MG A:MG402 4.9 37.5 1.0 O A:HOH610 4.9 56.7 1.0 OE2 A:GLU181 5.0 36.6 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