Magnesium in PDB 8otv: Crystal Structure of NUDT14 Complexed with Novel Compound

All present enzymatic activity of Crystal Structure of NUDT14 Complexed with Novel Compound:
3.6.1.45;

The structure of Crystal Structure of NUDT14 Complexed with Novel Compound, PDB code: 8otv was solved by E.Balikci, C.Feyerherm, W.Bradshaw, R.Seupel, P.E.Brennan, C.Bountra, F.Vondelft, K.Huber, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.05 / 1.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.25, 90.967, 108.099, 90, 90, 90
R / Rfree (%)	20.6 / 24

The binding sites of Magnesium atom in the Crystal Structure of NUDT14 Complexed with Novel Compound (pdb code 8otv). 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 Crystal Structure of NUDT14 Complexed with Novel Compound, PDB code: 8otv:

Magnesium binding site 1 out of 1 in the Crystal Structure of NUDT14 Complexed with Novel Compound


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 NUDT14 Complexed with Novel Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:46.9 occ:1.00 O B:HOH413 2.4 41.6 1.0 O B:HOH442 2.5 41.4 1.0 O B:HOH455 2.6 32.7 1.0 OE2 B:GLU126 2.6 36.5 1.0 O A:HOH510 2.7 43.3 1.0 O B:HOH404 3.6 41.1 1.0 CD B:GLU126 3.6 36.0 1.0 CD1 B:ILE179 3.8 49.8 1.0 CG B:GLU126 3.8 32.3 1.0 O B:HOH412 4.1 30.3 1.0 OE1 B:GLU122 4.2 39.4 1.0 O B:HOH480 4.4 23.5 1.0 O B:ALA105 4.7 32.0 1.0 OE1 B:GLU126 4.8 32.5 1.0 NE2 B:GLN60 4.8 36.5 1.0 CG1 B:ILE179 4.9 52.0 1.0 O A:HOH466 4.9 44.9 1.0 CD B:GLU122 5.0 34.0 1.0

E.Balikci, A.M.C.Marques, L.G.Bauer, R.Seupel, J.Bennett, B.Raux, K.Buchan, K.Simelis, U.Singh, C.Rogers, J.Ward, C.Cheng, T.Szommer, K.Schutzenhofer, J.M.Elkins, D.L.Sloman, I.Ahel, O.Fedorov, P.E.Brennan, K.V.M.Huber. Unexpected Noncovalent Off-Target Activity of Clinical Btk Inhibitors Leads to Discovery of A Dual NUDT5/14 Antagonist. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38635563
DOI: 10.1021/ACS.JMEDCHEM.4C00072