Magnesium in PDB 5orw: 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: 5orw 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 / 2.00
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.510, 82.510, 175.390, 90.00, 90.00, 120.00
R / Rfree (%)	21.5 / 27

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

The binding sites of Magnesium atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5orw). 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: 5orw:
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:47.2 occ:1.00 OD2 A:ASP274 2.0 41.8 1.0 OD1 A:ASN261 2.2 41.3 1.0 O3B A:ADP401 2.2 44.1 1.0 O2A A:ADP401 2.2 42.2 1.0 O A:HOH560 2.2 39.9 1.0 O A:HOH568 2.4 45.8 1.0 CG A:ASP274 3.1 47.2 1.0 CG A:ASN261 3.2 42.3 1.0 PB A:ADP401 3.3 48.9 1.0 PA A:ADP401 3.4 48.4 1.0 ND2 A:ASN261 3.5 40.8 1.0 CB A:ASP274 3.6 39.2 1.0 O3A A:ADP401 3.6 38.9 1.0 O1B A:ADP401 3.9 47.2 1.0 O A:HOH531 3.9 46.0 1.0 OD1 A:ASP274 4.1 49.1 1.0 O A:HOH545 4.3 43.5 1.0 O A:HOH513 4.4 47.7 1.0 O5' A:ADP401 4.4 41.5 1.0 O1A A:ADP401 4.4 44.6 1.0 CB A:ASN261 4.5 42.1 1.0 C5' A:ADP401 4.5 44.4 1.0 OE1 A:GLU260 4.6 64.2 1.0 CG A:GLU260 4.6 50.4 1.0 O2B A:ADP401 4.6 49.5 1.0 O3' A:ADP401 4.7 41.3 1.0 O A:GLU260 4.8 41.3 1.0 O A:HOH544 4.8 54.7 1.0 CA A:ASN261 4.9 42.4 1.0 MG A:MG403 4.9 56.4 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:56.4 occ:1.00 O A:HOH501 2.1 52.5 1.0 O1B A:ADP401 2.2 47.2 1.0 O A:HOH531 2.2 46.0 1.0 O A:HOH581 2.4 60.7 1.0 OD1 A:ASP274 2.7 49.1 1.0 OD2 A:ASP274 3.5 41.8 1.0 PB A:ADP401 3.5 48.9 1.0 CG A:ASP274 3.5 47.2 1.0 NZ A:LYS162 3.8 42.5 1.0 O A:HOH522 3.8 44.4 1.0 O3B A:ADP401 4.0 44.1 1.0 O2B A:ADP401 4.1 49.5 1.0 OE1 A:GLU181 4.2 46.8 1.0 O A:HOH582 4.2 65.7 1.0 CA A:GLY276 4.3 49.6 1.0 N A:GLY276 4.6 45.4 1.0 O3A A:ADP401 4.6 38.9 1.0 CE A:LYS162 4.8 39.4 1.0 MG A:MG402 4.9 47.2 1.0 CD A:GLU181 4.9 47.4 1.0 OE2 A:GLU181 4.9 42.6 1.0 CB A:ASP274 5.0 39.2 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