Magnesium in PDB 7aop: Structure of NUDT15 in Complex with Inhibitor TH8321

All present enzymatic activity of Structure of NUDT15 in Complex with Inhibitor TH8321:
3.6.1.9;

The structure of Structure of NUDT15 in Complex with Inhibitor TH8321, PDB code: 7aop was solved by D.Rehling, S.M.Zhang, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.71 / 2.35
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	48.602, 48.602, 134.399, 90, 90, 90
R / Rfree (%)	19.6 / 23.7

The binding sites of Magnesium atom in the Structure of NUDT15 in Complex with Inhibitor TH8321 (pdb code 7aop). 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 Inhibitor TH8321, PDB code: 7aop:

Magnesium binding site 1 out of 1 in the Structure of NUDT15 in Complex with Inhibitor TH8321


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 Inhibitor TH8321 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:37.2 occ:1.00 O A:HOH354 2.1 52.9 1.0 O A:HOH319 2.1 41.1 1.0 OE2 A:GLU67 2.1 41.9 1.0 O A:HOH342 2.2 44.7 1.0 O A:GLY47 2.2 38.8 1.0 OE1 A:GLU63 2.4 43.7 1.0 CD A:GLU67 3.1 44.3 1.0 C A:GLY47 3.4 34.7 1.0 CD A:GLU63 3.5 41.7 1.0 CG A:GLU67 3.6 44.4 1.0 OE2 A:GLU63 4.1 43.9 1.0 OE1 A:GLU67 4.1 47.1 1.0 N A:GLY47 4.1 36.2 1.0 N A:GLY48 4.3 37.6 1.0 CA A:GLY48 4.3 31.0 1.0 CA A:GLY47 4.3 33.5 1.0 N15 A:RTW201 4.5 34.2 1.0 CG A:GLU63 4.6 37.9 1.0 CB A:GLU63 4.6 34.7 1.0 OE1 A:GLU66 4.9 52.9 1.0 OE1 A:GLU113 5.0 61.5 1.0 O A:GLU63 5.0 43.4 1.0

S.M.Zhang, D.Rehling, A.-S.Jemth, A.Throup, N.Landazuri, I.Almlof, M.Goettmann, N.C.K.Valerie, S.R.Borhade, P.Wakchaure, B.D.G.Page, M.Desroses, E.J.Homan, M.Scobie, S.G.Rudd, U.Warpman Berglund, C.Soderberg-Naucler, P.Stenmark, T.Helleday. NUDT15-Mediated Hydrolysis Limits the Efficacy of Anti-Hcmv Drug Ganciclovir Cell Chem Biol 2021.
ISSN: ESSN 2451-9456