Magnesium in PDB 7nr6: Structure of NUDT15 in Complex with NSC56456

All present enzymatic activity of Structure of NUDT15 in Complex with NSC56456:
3.6.1.9;

The structure of Structure of NUDT15 in Complex with NSC56456, PDB code: 7nr6 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)	67.69 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.843, 49.032, 135.38, 90, 90, 90
R / Rfree (%)	18.7 / 20.6

The binding sites of Magnesium atom in the Structure of NUDT15 in Complex with NSC56456 (pdb code 7nr6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of NUDT15 in Complex with NSC56456, PDB code: 7nr6:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of NUDT15 in Complex with NSC56456


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 NSC56456 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:27.8 occ:1.00 OE2 A:GLU67 2.2 46.8 1.0 O A:HOH518 2.2 40.3 1.0 O A:HOH438 2.4 36.5 1.0 O A:HOH504 2.4 42.0 1.0 O A:GLY47 2.5 19.7 1.0 OE1 A:GLU63 2.6 33.0 1.0 O A:HOH449 2.8 47.3 1.0 CD A:GLU67 3.3 43.2 1.0 C A:GLY47 3.6 21.5 1.0 CD A:GLU63 3.6 28.5 1.0 CG A:GLU67 3.8 32.0 1.0 CA A:GLY48 4.0 22.6 1.0 OE2 A:GLU63 4.0 29.6 1.0 O A:HOH461 4.1 34.5 1.0 N A:GLY48 4.2 15.8 1.0 O A:HOH416 4.2 36.0 1.0 OE1 A:GLU67 4.4 37.7 1.0 O A:HOH440 4.4 41.0 1.0 O A:HOH505 4.6 29.2 1.0 N A:GLY47 4.7 15.2 1.0 CA A:GLY47 4.7 19.2 1.0 CG A:GLU63 4.8 21.5 1.0 CB A:GLU63 5.0 17.8 1.0

Magnesium binding site 2 out of 2 in the Structure of NUDT15 in Complex with NSC56456


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of NUDT15 in Complex with NSC56456 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:44.5 occ:1.00 O B:HOH507 2.2 44.2 1.0 O B:HOH436 2.3 46.4 1.0 O B:GLY47 2.3 26.5 1.0 O B:HOH491 2.5 55.2 1.0 OE2 B:GLU67 2.8 38.3 1.0 OE1 B:GLU63 2.9 34.6 1.0 CD B:GLU67 3.4 45.2 1.0 C B:GLY47 3.5 26.2 1.0 CG B:GLU67 3.8 40.8 1.0 CD B:GLU63 3.9 39.6 1.0 CA B:GLY48 4.1 22.7 1.0 OE1 B:GLU67 4.2 46.5 1.0 N B:GLY48 4.2 24.3 1.0 O B:HOH495 4.3 32.3 1.0 OE2 B:GLU63 4.4 41.5 1.0 N B:GLY47 4.5 24.2 1.0 O B:HOH489 4.6 38.7 1.0 CA B:GLY47 4.6 24.7 1.0 N17 B:UO8303 4.8 25.4 1.0 OE1 B:GLU113 4.8 61.8 1.0 CG B:GLU63 5.0 31.0 1.0

N.C.K.Valerie, D.Rehling, P.Stenmark. Coupling Cellular Target Engagement to Drug-Induced Responses with Ceteam To Be Published.