Magnesium in PDB 3weh: Crystal Structure of the Human Squalene Synthase in Complex with Presqualene Pyrophosphate

All present enzymatic activity of Crystal Structure of the Human Squalene Synthase in Complex with Presqualene Pyrophosphate:
2.5.1.21;

The structure of Crystal Structure of the Human Squalene Synthase in Complex with Presqualene Pyrophosphate, PDB code: 3weh was solved by C.I.Liu, W.Y.Jeng, A.H.J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.73 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.235, 93.876, 108.803, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 21.9

The binding sites of Magnesium atom in the Crystal Structure of the Human Squalene Synthase in Complex with Presqualene Pyrophosphate (pdb code 3weh). 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 the Human Squalene Synthase in Complex with Presqualene Pyrophosphate, PDB code: 3weh:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of the Human Squalene Synthase in Complex with Presqualene Pyrophosphate


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 the Human Squalene Synthase in Complex with Presqualene Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:20.4 occ:1.00 OD2 A:ASP84 1.9 31.0 1.0 O A:HOH785 2.1 34.7 1.0 OD2 A:ASP80 2.1 22.7 1.0 O A:HOH788 2.4 49.2 1.0 O A:HOH786 2.5 43.0 1.0 O A:HOH789 2.5 55.4 1.0 CG A:ASP84 2.9 27.7 1.0 CG A:ASP80 3.0 20.9 1.0 MG A:MG402 3.2 14.8 1.0 OD1 A:ASP80 3.2 24.8 1.0 OD1 A:ASP84 3.4 30.8 1.0 NH2 A:ARG228 3.9 41.6 1.0 O A:HOH634 4.1 53.0 1.0 O A:HOH784 4.2 39.1 1.0 CB A:ASP84 4.2 25.6 1.0 O A:HOH783 4.3 43.2 1.0 O A:HOH701 4.3 44.4 1.0 CB A:ASP80 4.4 19.2 1.0 CAG A:PS7403 4.5 23.7 1.0 O A:HOH787 4.5 46.6 1.0 NH1 A:ARG77 4.5 35.5 1.0 O A:ASP80 4.6 18.0 1.0 NH1 A:ARG228 4.7 43.1 1.0 CZ A:ARG228 4.7 41.7 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of the Human Squalene Synthase in Complex with Presqualene Pyrophosphate


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 the Human Squalene Synthase in Complex with Presqualene Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:14.8 occ:1.00 O A:HOH783 1.6 43.2 1.0 O A:HOH785 2.0 34.7 1.0 OD1 A:ASP84 2.0 30.8 1.0 O A:HOH784 2.0 39.1 1.0 OD1 A:ASP80 2.0 24.8 1.0 OE1 A:GLU83 2.2 33.9 1.0 CG A:ASP84 2.9 27.7 1.0 CG A:ASP80 3.1 20.9 1.0 OD2 A:ASP84 3.1 31.0 1.0 MG A:MG401 3.2 20.4 1.0 CD A:GLU83 3.4 31.5 1.0 OD2 A:ASP80 3.4 22.7 1.0 OE2 A:GLU83 4.1 32.5 1.0 O A:ASP80 4.2 18.0 1.0 NH2 A:ARG228 4.2 41.6 1.0 NH1 A:ARG228 4.3 43.1 1.0 CB A:ASP84 4.3 25.6 1.0 CB A:ASP80 4.4 19.2 1.0 CB A:GLU83 4.4 23.0 1.0 CG A:GLU83 4.5 26.9 1.0 OH A:TYR171 4.6 32.3 1.0 N A:ASP84 4.6 23.5 1.0 CA A:ASP84 4.7 24.9 1.0 CA A:ASP80 4.8 18.9 1.0 CZ A:ARG228 4.8 41.7 1.0 C A:ASP80 4.9 18.2 1.0 CE A:MET154 5.0 23.2 1.0

C.I.Liu, W.Y.Jeng, W.J.Chang, M.F.Shih, T.P.Ko, A.H.J.Wang. Structural Insights Into the Catalytic Mechanism of Human Squalene Synthase Acta Crystallogr.,Sect.D V. 70 231 2014.
ISSN: ISSN 0907-4449
DOI: 10.1107/S1399004713026230