Magnesium in PDB 7b63: Structure of NUDT15 in Complex with TH7755

All present enzymatic activity of Structure of NUDT15 in Complex with TH7755:
3.6.1.9;

The structure of Structure of NUDT15 in Complex with TH7755, PDB code: 7b63 was solved by D.Rehling, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.24 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.602, 45.641, 67.023, 90, 116, 90
R / Rfree (%)	16.7 / 19.6

The binding sites of Magnesium atom in the Structure of NUDT15 in Complex with TH7755 (pdb code 7b63). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Structure of NUDT15 in Complex with TH7755, PDB code: 7b63:

Magnesium binding site 1 out of 1 in the Structure of NUDT15 in Complex with TH7755


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of NUDT15 in Complex with TH7755 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:45.1 occ:1.00 O A:HOH444 2.1 42.5 1.0 O A:HOH438 2.2 50.0 1.0 OE1 A:GLU63 2.2 25.8 1.0 OE2 A:GLU67 2.3 43.6 1.0 O A:HOH456 2.8 47.1 1.0 CD A:GLU63 3.1 26.1 1.0 O A:HOH306 3.3 55.3 1.0 CD A:GLU67 3.3 35.8 1.0 OE2 A:GLU63 3.4 27.5 1.0 O A:GLY47 3.7 19.5 1.0 CG A:GLU67 3.8 27.2 1.0 O A:HOH383 4.1 46.9 1.0 O A:HOH420 4.2 24.9 1.0 OE1 A:GLU67 4.3 33.9 1.0 OE1 A:GLU113 4.5 49.2 1.0 CG A:GLU63 4.5 18.7 1.0 OE1 A:GLU66 4.6 32.6 1.0 C A:GLY47 4.6 17.2 1.0 CA A:GLY48 4.6 15.0 1.0 OE2 A:GLU113 4.7 54.2 1.0 CB A:GLU63 5.0 18.5 1.0

D.Rehling, P.Stenmark. Crystal Structures of NUDT15 Variants Enabled By A Potent Inhibitor Reveal the Structural Basis For Thiopurine Sensitivity J.Biol.Chem. 2021.
ISSN: ESSN 1083-351X