Magnesium in PDB 2xsq: Crystal Structure of Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium

The structure of Crystal Structure of Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium, PDB code: 2xsq was solved by L.Tresaugues, M.Welin, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, I.Johansson, T.Karlberg, S.Kol, T.Kotenyova, E.Kouznetsova, M.Moche, T.Nyman, C.Persson, H.Schuler, P.Schutz, M.I.Siponen, A.G.Thorsell, S.Van Denberg, E.Wahlberg, J.Weigelt, P.Nordlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.74 / 1.72
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	141.583, 141.583, 141.583, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.1

The structure of Crystal Structure of Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium (pdb code 2xsq). 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 Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium, PDB code: 2xsq:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium


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 Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1184 b:17.1 occ:0.48 O A:HOH2100 1.9 33.7 1.0 OE2 A:GLU80 2.0 24.2 1.0 O A:GLY59 2.1 14.6 1.0 O A:HOH2127 2.3 32.6 1.0 O A:HOH2128 2.5 26.1 1.0 O A:HOH2120 2.9 42.2 1.0 CD A:GLU80 2.9 25.3 1.0 CG A:GLU80 3.1 23.4 1.0 C A:GLY59 3.3 14.0 1.0 N A:GLY59 3.9 12.7 1.0 O A:HOH2228 4.0 17.7 1.0 MG A:MG1185 4.1 36.2 1.0 OE1 A:GLU80 4.1 32.1 1.0 O A:HOH2236 4.2 36.5 1.0 CA A:GLY59 4.2 13.2 1.0 OD2 A:ASP132 4.2 26.4 1.0 N A:GLY60 4.3 13.5 1.0 CA A:GLY60 4.4 13.9 1.0 OE1 A:GLU76 4.4 17.9 1.0 OE1 A:GLU136 4.4 22.7 0.4 O A:HOH2230 4.4 25.1 1.0 O A:HOH2186 4.5 28.8 1.0 OE1 A:GLN48 4.5 21.8 1.0 CB A:GLU80 4.6 20.0 1.0 O A:HOH2192 4.6 28.1 1.0 O A:HOH2194 4.8 35.6 1.0 C A:PRO58 5.0 12.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium


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 Human Nudix Motif 16 (NUDT16) in Complex with Imp and Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1185 b:36.2 occ:1.00 O A:HOH2194 2.0 35.6 1.0 OE1 A:GLU76 2.2 17.9 1.0 O A:HOH2100 2.3 33.7 1.0 O A:HOH2186 2.3 28.8 1.0 O A:HOH2119 2.4 20.1 1.0 O A:HOH2118 2.6 33.9 1.0 O A:HOH2120 2.7 42.2 1.0 CD A:GLU76 3.1 17.1 1.0 OE2 A:GLU76 3.4 18.8 1.0 MG A:MG1184 4.1 17.1 0.5 O A:HOH2230 4.1 25.1 1.0 O A:HOH2013 4.1 39.1 1.0 OE1 A:GLU79 4.2 23.3 1.0 O A:GLY59 4.4 14.6 1.0 OE1 A:GLU136 4.4 22.7 0.4 CA A:GLY60 4.5 13.9 1.0 OD2 A:ASP132 4.5 26.4 1.0 CG A:GLU76 4.5 14.0 1.0 N A:PHE61 4.8 15.3 1.0 CB A:GLU76 4.9 12.6 1.0 O A:HOH2127 4.9 32.6 1.0

L.Tresaugues, T.Lundback, M.Welin, S.Flodin, T.Nyman, C.Silvander, S.Graslund, P.Nordlund. Structural Basis For the Specificity of Human NUDT16 and Its Regulation By Inosine Monophosphate. Plos One V. 10 31507 2015.
ISSN: ESSN 1932-6203
PubMed: 26121039
DOI: 10.1371/JOURNAL.PONE.0131507