Magnesium in PDB 6aqo: Crystal Structure of Hypoxanthine-Guanine-Xanthine Phosphorybosyltranferase in Complex with {[(2S)-3-(2-Amino-6-Oxo-1,6- Dihydro-9H-Purin-9-Yl)Propane-1,2-Diyl]Bis(Oxyethane-2,1-Diyl) }Bis(Phosphonic Acid)

The structure of Crystal Structure of Hypoxanthine-Guanine-Xanthine Phosphorybosyltranferase in Complex with {[(2S)-3-(2-Amino-6-Oxo-1,6- Dihydro-9H-Purin-9-Yl)Propane-1,2-Diyl]Bis(Oxyethane-2,1-Diyl) }Bis(Phosphonic Acid), PDB code: 6aqo was solved by D.Teran, L.W.Gudday, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.32 / 2.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.321, 107.841, 117.693, 90.00, 96.33, 90.00
R / Rfree (%)	19.1 / 24.9

The binding sites of Magnesium atom in the Crystal Structure of Hypoxanthine-Guanine-Xanthine Phosphorybosyltranferase in Complex with {[(2S)-3-(2-Amino-6-Oxo-1,6- Dihydro-9H-Purin-9-Yl)Propane-1,2-Diyl]Bis(Oxyethane-2,1-Diyl) }Bis(Phosphonic Acid) (pdb code 6aqo). 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 Hypoxanthine-Guanine-Xanthine Phosphorybosyltranferase in Complex with {[(2S)-3-(2-Amino-6-Oxo-1,6- Dihydro-9H-Purin-9-Yl)Propane-1,2-Diyl]Bis(Oxyethane-2,1-Diyl) }Bis(Phosphonic Acid), PDB code: 6aqo:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Hypoxanthine-Guanine-Xanthine Phosphorybosyltranferase in Complex with {[(2S)-3-(2-Amino-6-Oxo-1,6- Dihydro-9H-Purin-9-Yl)Propane-1,2-Diyl]Bis(Oxyethane-2,1-Diyl) }Bis(Phosphonic Acid)


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 Hypoxanthine-Guanine-Xanthine Phosphorybosyltranferase in Complex with {[(2S)-3-(2-Amino-6-Oxo-1,6- Dihydro-9H-Purin-9-Yl)Propane-1,2-Diyl]Bis(Oxyethane-2,1-Diyl) }Bis(Phosphonic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg302 b:94.6 occ:1.00 N2 D:45T301 2.6 70.1 1.0 OE2 D:GLU208 3.0 75.8 1.0 OAF D:45T301 3.1 0.3 1.0 N D:GLU208 3.3 61.4 1.0 CAJ D:45T301 3.3 1.0 1.0 C2 D:45T301 3.4 73.0 1.0 CG D:GLU208 3.5 64.0 1.0 CA D:PHE207 3.5 52.2 1.0 CD D:GLU208 3.7 72.0 1.0 N3 D:45T301 3.7 74.3 1.0 C D:PHE207 3.9 59.4 1.0 O D:GLY206 4.0 50.9 1.0 CD1 D:PHE207 4.0 59.3 1.0 O D:GLU208 4.1 62.9 1.0 CB D:PHE207 4.1 51.3 1.0 CAL D:45T301 4.2 0.8 1.0 PBA D:45T301 4.2 0.2 1.0 CA D:GLU208 4.2 61.4 1.0 NH1 D:ARG214 4.3 85.8 1.0 OAS D:45T301 4.4 96.1 1.0 CAN D:45T301 4.4 83.9 1.0 CB D:GLU208 4.4 60.3 1.0 NH2 D:ARG214 4.5 94.5 1.0 N D:PHE207 4.5 45.5 1.0 CG D:PHE207 4.6 57.6 1.0 C D:GLU208 4.6 61.6 1.0 N1 D:45T301 4.6 76.2 1.0 C D:GLY206 4.7 43.7 1.0 CZ D:ARG214 4.7 85.5 1.0 OD2 D:ASP148 4.8 0.1 1.0 OH D:TYR201 4.9 56.5 1.0 OE1 D:GLU208 4.9 77.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Hypoxanthine-Guanine-Xanthine Phosphorybosyltranferase in Complex with {[(2S)-3-(2-Amino-6-Oxo-1,6- Dihydro-9H-Purin-9-Yl)Propane-1,2-Diyl]Bis(Oxyethane-2,1-Diyl) }Bis(Phosphonic Acid)


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 Hypoxanthine-Guanine-Xanthine Phosphorybosyltranferase in Complex with {[(2S)-3-(2-Amino-6-Oxo-1,6- Dihydro-9H-Purin-9-Yl)Propane-1,2-Diyl]Bis(Oxyethane-2,1-Diyl) }Bis(Phosphonic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg302 b:85.4 occ:1.00 OE2 E:GLU147 2.8 81.3 1.0 OD1 E:ASP148 2.8 84.5 1.0 CAN E:45T301 2.8 86.9 1.0 OAF E:45T301 3.2 0.2 1.0 CG2 E:ILE149 3.3 64.9 1.0 CAJ E:45T301 3.4 0.6 1.0 OAS E:45T301 3.5 0.2 1.0 CG E:ASP148 3.7 78.9 1.0 CD E:GLU147 3.7 79.5 1.0 OD2 E:ASP148 3.8 84.6 1.0 CAY E:45T301 4.0 71.0 1.0 OE1 E:GLU147 4.1 78.0 1.0 OAT E:45T301 4.1 72.0 1.0 PBA E:45T301 4.4 0.7 1.0 CAL E:45T301 4.4 0.8 1.0 CB E:ILE149 4.6 66.9 1.0 N E:ILE149 4.7 68.9 1.0 CG E:GLU147 4.9 67.3 1.0

E.Dolezelova, D.Teran, O.Gahura, Z.Kotrbova, M.Prochazkova, D.Keough, P.Spacek, D.Hockova, L.Guddat, A.Zikova. Evaluation of the Trypanosoma Brucei 6-Oxopurine Salvage Pathway As A Potential Target For Drug Discovery. Plos Negl Trop Dis V. 12 06301 2018.
ISSN: ESSN 1935-2735
PubMed: 29481567
DOI: 10.1371/JOURNAL.PNTD.0006301