Magnesium in PDB 5orl: 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: 5orl was solved by 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.Von Delft, A.Merritt, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.55 / 1.69
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.620, 81.620, 175.210, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 23.8

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

Fluorine	(F)	1 atom
Chlorine	(Cl)	4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5orl). 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: 5orl:
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:23.1 occ:1.00 O A:HOH567 2.1 26.9 1.0 O2A A:ADP401 2.1 25.5 1.0 OD2 A:ASP274 2.1 24.4 1.0 O3B A:ADP401 2.1 27.4 1.0 O A:HOH605 2.2 23.8 1.0 OD1 A:ASN261 2.2 24.4 1.0 CG A:ASP274 3.2 29.0 1.0 CG A:ASN261 3.2 26.2 1.0 PB A:ADP401 3.3 32.9 1.0 PA A:ADP401 3.4 26.4 1.0 ND2 A:ASN261 3.6 22.6 1.0 O3A A:ADP401 3.6 27.1 1.0 O A:HOH587 3.8 28.6 1.0 CB A:ASP274 3.9 24.7 1.0 O1B A:ADP401 4.0 29.2 1.0 O A:HOH510 4.1 38.8 1.0 OD1 A:ASP274 4.1 27.1 1.0 OE1 A:GLU260 4.2 33.7 1.0 O A:HOH620 4.3 29.6 1.0 O A:HOH513 4.4 32.4 1.0 O1A A:ADP401 4.4 27.7 1.0 O5' A:ADP401 4.5 26.3 1.0 C5' A:ADP401 4.5 25.9 1.0 O3' A:ADP401 4.6 25.9 1.0 O2B A:ADP401 4.6 29.7 1.0 CB A:ASN261 4.6 23.7 1.0 CG A:GLU260 4.6 26.9 1.0 MG A:MG403 4.6 26.6 1.0 CD A:GLU260 4.9 37.8 1.0 O A:GLU260 4.9 25.1 1.0 CA A:ASN261 5.0 24.4 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:26.6 occ:1.00 O1B A:ADP401 2.1 29.2 1.0 O A:HOH508 2.1 29.5 1.0 OD1 A:ASP274 2.1 27.1 1.0 O A:HOH587 2.1 28.6 1.0 O A:HOH645 2.1 27.9 1.0 O A:HOH604 2.2 27.6 1.0 CG A:ASP274 3.0 29.0 1.0 OD2 A:ASP274 3.2 24.4 1.0 PB A:ADP401 3.3 32.9 1.0 O A:HOH678 3.4 36.7 1.0 O A:HOH615 3.4 33.8 1.0 O A:HOH666 3.7 39.6 1.0 O3B A:ADP401 3.7 27.4 1.0 O A:HOH506 3.9 35.4 1.0 O A:HOH547 4.0 27.7 1.0 OE1 A:GLU181 4.0 36.2 1.0 NZ A:LYS162 4.1 27.2 1.0 O2B A:ADP401 4.2 29.7 1.0 CB A:ASP274 4.4 24.7 1.0 O3A A:ADP401 4.5 27.1 1.0 MG A:MG402 4.6 23.1 1.0 OE1 A:GLN177 4.8 38.3 1.0 CA A:GLY276 4.8 26.9 1.0 CA A:ASP274 4.9 21.3 1.0 N A:GLY276 4.9 26.3 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