Magnesium in PDB 5bsk: Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate

All present enzymatic activity of Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate:
2.4.2.8;

The structure of Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate, PDB code: 5bsk was solved by D.T.Keough, L.W.Guddat, M.M.Kaiser, D.Hockova, T.-H.Wang, Z.Janeba, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.64 / 2.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.272, 93.279, 129.881, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 26.8

The binding sites of Magnesium atom in the Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate (pdb code 5bsk). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate, PDB code: 5bsk:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:25.2 occ:1.00 OE2 A:GLU133 2.1 45.7 1.0 O A:HOH404 2.1 63.9 1.0 O A:HOH403 2.1 19.8 1.0 OD1 A:ASP134 2.2 41.6 1.0 O A:HOH401 2.3 27.5 1.0 O A:GLY69 2.5 77.9 1.0 CG A:ASP134 2.8 38.9 1.0 OD2 A:ASP134 2.9 38.5 1.0 CD A:GLU133 3.3 48.1 1.0 OAD A:4X7301 3.5 53.0 1.0 C A:GLY69 3.5 75.3 1.0 O A:LYS68 4.0 70.6 1.0 OE1 A:GLU133 4.1 56.4 1.0 N A:ASP134 4.2 32.9 1.0 CA A:GLY69 4.2 76.7 1.0 CB A:ASP134 4.2 34.7 1.0 CG A:GLU133 4.2 40.1 1.0 O A:VAL66 4.4 50.2 1.0 C A:LYS68 4.5 72.9 1.0 N A:GLY70 4.6 71.0 1.0 N A:GLY69 4.6 73.6 1.0 N A:ILE135 4.8 32.2 1.0 CA A:ASP134 4.8 33.8 1.0 CA A:GLY70 4.8 64.7 1.0 CAH A:4X7301 4.8 46.4 1.0 O A:ILE135 5.0 39.1 1.0

Magnesium binding site 2 out of 4 in the Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:41.9 occ:1.00 O B:HOH401 2.1 35.3 1.0 O B:HOH419 2.1 49.3 1.0 O B:HOH411 2.1 44.7 1.0 OE1 B:GLU133 2.1 36.8 1.0 O B:HOH413 2.2 41.8 1.0 OD1 B:ASP134 2.3 48.3 1.0 CG B:ASP134 3.2 37.3 1.0 O B:LYS68 3.2 70.7 1.0 CD B:GLU133 3.4 41.1 1.0 OD2 B:ASP134 3.4 35.9 1.0 O B:GLY69 3.4 59.4 1.0 C B:GLY69 4.0 57.1 1.0 OE2 B:GLU133 4.1 52.3 1.0 CG B:GLU133 4.3 31.3 1.0 N B:ASP134 4.3 24.7 1.0 C B:LYS68 4.4 68.3 1.0 CAH B:4X7301 4.4 38.9 1.0 O B:VAL66 4.4 52.9 1.0 CB B:ASP134 4.5 31.0 1.0 CA B:GLY69 4.6 59.3 1.0 OAD B:4X7301 4.6 46.3 1.0 N B:ILE135 4.7 27.7 1.0 CG2 B:ILE135 4.7 30.8 1.0 N B:GLY70 4.8 56.0 1.0 O B:ILE135 4.9 26.3 1.0 CA B:ASP134 4.9 25.1 1.0 N B:GLY69 4.9 63.6 1.0 CG1 B:VAL66 5.0 39.3 1.0

Magnesium binding site 3 out of 4 in the Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg302 b:40.0 occ:1.00 O C:HOH424 2.1 60.1 1.0 OE1 C:GLU133 2.1 47.5 1.0 O C:HOH417 2.1 47.5 1.0 O C:HOH413 2.2 39.7 1.0 OD1 C:ASP134 2.3 53.5 1.0 CG C:ASP134 3.2 42.8 1.0 CD C:GLU133 3.4 49.6 1.0 OD2 C:ASP134 3.4 39.5 1.0 O C:GLY69 3.7 68.3 1.0 O C:LYS68 3.9 70.8 1.0 CAH C:4X7301 4.2 49.7 1.0 OE2 C:GLU133 4.2 56.9 1.0 CG C:GLU133 4.3 42.0 1.0 C C:GLY69 4.4 65.2 1.0 N C:ASP134 4.4 31.0 1.0 OAD C:4X7301 4.5 51.9 1.0 CB C:ASP134 4.6 36.2 1.0 O C:ILE135 4.6 35.7 1.0 N C:ILE135 4.7 26.4 1.0 O C:VAL66 4.7 52.7 1.0 C C:LYS68 4.9 68.7 1.0 CG2 C:ILE135 4.9 32.6 1.0 CA C:GLY69 5.0 66.2 1.0

Magnesium binding site 4 out of 4 in the Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Human Hgprt in Complex with (S)-Hpepg, An Acyclic Nucleoside Phosphonate within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg302 b:52.4 occ:1.00 O D:HOH408 2.1 65.7 1.0 O D:HOH427 2.1 34.0 1.0 O D:HOH401 2.2 65.3 1.0 OE1 D:GLU133 2.2 52.1 1.0 OD1 D:ASP134 2.4 51.1 1.0 O D:HOH435 2.8 40.8 1.0 OAD D:4X7301 3.0 54.1 1.0 CD D:GLU133 3.2 57.5 1.0 CG D:ASP134 3.3 46.5 1.0 OD2 D:ASP134 3.6 48.2 1.0 OE2 D:GLU133 4.0 66.0 1.0 CG D:GLU133 4.1 52.9 1.0 OAO D:4X7301 4.2 43.4 1.0 CAH D:4X7301 4.2 49.0 1.0 O D:LYS68 4.2 86.8 1.0 O D:ILE135 4.3 39.1 1.0 N D:ASP134 4.5 31.1 1.0 N D:ILE135 4.5 31.3 1.0 CG2 D:ILE135 4.6 42.5 1.0 CAT D:4X7301 4.6 44.7 1.0 CB D:ASP134 4.7 39.4 1.0 CG1 D:VAL66 4.9 59.5 1.0

M.M.Kaiser, D.Hockova, T.H.Wang, M.Dracinsky, L.Postova-Slavetinska, E.Prochazkova, M.D.Edstein, M.Chavchich, D.T.Keough, L.W.Guddat, Z.Janeba. Synthesis and Evaluation of Novel Acyclic Nucleoside Phosphonates As Inhibitors of Plasmodium Falciparum and Human 6-Oxopurine Phosphoribosyltransferases. Chemmedchem V. 10 1707 2015.
ISSN: ESSN 1860-7187
PubMed: 26368337
DOI: 10.1002/CMDC.201500322