Magnesium in PDB 5oro: 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: 5oro 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)	55.40 / 2.12
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.313, 82.313, 176.048, 90.00, 90.00, 120.00
R / Rfree (%)	22 / 28.1

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

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5oro). 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: 5oro:
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:48.2 occ:1.00 O A:HOH522 1.9 48.0 1.0 O3B A:ADP401 2.0 42.9 1.0 O A:HOH540 2.0 43.5 1.0 O2A A:ADP401 2.1 43.6 1.0 OD2 A:ASP274 2.2 39.8 1.0 OD1 A:ASN261 2.3 41.5 1.0 CG A:ASP274 3.2 46.2 1.0 PB A:ADP401 3.2 53.7 1.0 CG A:ASN261 3.3 44.7 1.0 PA A:ADP401 3.4 49.1 1.0 O3A A:ADP401 3.6 44.1 1.0 ND2 A:ASN261 3.6 44.9 1.0 O1B A:ADP401 3.7 57.4 1.0 CB A:ASP274 3.8 48.1 1.0 O A:HOH535 4.1 49.0 1.0 OD1 A:ASP274 4.1 50.2 1.0 O A:HOH515 4.2 54.6 1.0 O5' A:ADP401 4.4 43.7 1.0 C5' A:ADP401 4.4 40.2 1.0 O2B A:ADP401 4.5 47.8 1.0 O A:HOH555 4.5 48.8 1.0 O1A A:ADP401 4.5 49.7 1.0 CB A:ASN261 4.6 43.8 1.0 MG A:MG403 4.8 58.3 1.0 O3' A:ADP401 4.9 41.2 1.0 O A:GLU260 4.9 46.1 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:58.3 occ:1.00 O A:HOH561 2.1 65.0 1.0 O1B A:ADP401 2.4 57.4 1.0 O A:HOH508 2.5 53.8 1.0 OD1 A:ASP274 2.7 50.2 1.0 O A:HOH537 3.3 57.9 1.0 OD2 A:ASP274 3.4 39.8 1.0 CG A:ASP274 3.4 46.2 1.0 PB A:ADP401 3.6 53.7 1.0 O A:HOH523 3.7 47.1 1.0 O3B A:ADP401 4.1 42.9 1.0 NZ A:LYS162 4.1 35.0 1.0 O2B A:ADP401 4.3 47.8 1.0 CA A:GLY276 4.4 50.7 1.0 OE1 A:GLU181 4.5 59.8 1.0 N A:GLY276 4.6 45.8 1.0 MG A:MG402 4.8 48.2 1.0 O3A A:ADP401 4.8 44.1 1.0 CB A:ASP274 4.9 48.1 1.0 O A:HOH515 4.9 54.6 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