Magnesium in PDB 5orv: 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: 5orv 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)	65.58 / 1.88
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.660, 81.660, 175.150, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 26.8

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 5orv). 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: 5orv:
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:37.9 occ:1.00 OD2 A:ASP274 2.1 36.4 1.0 O3B A:ADP401 2.1 38.1 1.0 O2A A:ADP401 2.1 36.8 1.0 OD1 A:ASN261 2.1 37.2 1.0 O A:HOH562 2.2 37.5 1.0 O A:HOH559 2.3 38.8 1.0 CG A:ASP274 3.1 40.2 1.0 CG A:ASN261 3.1 36.1 1.0 PA A:ADP401 3.4 35.5 1.0 PB A:ADP401 3.4 44.5 1.0 ND2 A:ASN261 3.5 34.9 1.0 CB A:ASP274 3.6 33.1 1.0 O3A A:ADP401 3.7 36.3 1.0 O A:HOH504 3.8 47.5 1.0 O1B A:ADP401 4.0 40.1 1.0 O A:HOH538 4.1 49.0 1.0 OD1 A:ASP274 4.1 39.8 1.0 O A:HOH556 4.4 38.1 1.0 O5' A:ADP401 4.4 35.9 1.0 O1A A:ADP401 4.4 40.0 1.0 C5' A:ADP401 4.4 36.3 1.0 OE1 A:GLU260 4.5 58.1 1.0 O A:HOH534 4.5 48.3 1.0 CG A:GLU260 4.5 46.9 1.0 CB A:ASN261 4.5 38.6 1.0 O A:HOH584 4.6 58.8 1.0 O2B A:ADP401 4.6 44.4 1.0 O3' A:ADP401 4.7 37.8 1.0 O A:GLU260 4.7 37.6 1.0 O A:HOH566 4.8 50.4 1.0 CA A:ASN261 4.8 38.9 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:46.5 occ:1.00 O A:HOH575 2.0 48.5 1.0 O A:HOH501 2.0 52.6 1.0 O A:HOH504 2.1 47.5 1.0 O1B A:ADP401 2.2 40.1 1.0 O A:HOH588 2.4 53.1 1.0 OD1 A:ASP274 2.4 39.8 1.0 O A:HOH584 3.2 58.8 1.0 CG A:ASP274 3.3 40.2 1.0 OD2 A:ASP274 3.4 36.4 1.0 PB A:ADP401 3.6 44.5 1.0 NZ A:LYS162 3.7 39.5 1.0 O A:HOH522 3.8 43.3 1.0 OE1 A:GLU181 3.9 46.4 1.0 O A:HOH519 3.9 57.5 1.0 O A:HOH598 4.0 55.1 1.0 O3B A:ADP401 4.1 38.1 1.0 CA A:GLY276 4.2 43.4 1.0 O2B A:ADP401 4.3 44.4 1.0 N A:GLY276 4.4 39.0 1.0 CD A:GLU181 4.6 45.0 1.0 O3A A:ADP401 4.6 36.3 1.0 OE2 A:GLU181 4.7 40.6 1.0 CE A:LYS162 4.7 38.2 1.0 CB A:ASP274 4.7 33.1 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