Manganese in PDB 3wei: Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate

All present enzymatic activity of Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate:
2.5.1.21;

The structure of Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate, PDB code: 3wei 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)	30.00 / 1.79
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.193, 106.306, 33.108, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 20.9

The binding sites of Manganese atom in the Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate (pdb code 3wei). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate, PDB code: 3wei:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn401 b:31.2 occ:1.00 O A:HOH736 2.2 48.3 1.0 O A:HOH734 2.3 29.5 1.0 OD1 A:ASN215 2.3 26.3 1.0 OAI A:PS7404 2.4 34.2 1.0 OD2 A:ASP219 2.4 20.0 1.0 O A:HOH735 2.4 23.0 1.0 CG A:ASN215 3.2 22.2 1.0 CG A:ASP219 3.4 17.7 1.0 ND2 A:ASN215 3.5 31.0 1.0 PBL A:PS7404 3.7 35.7 1.0 CB A:ASP219 3.8 15.8 1.0 OBC A:PS7404 3.9 38.3 1.0 O A:HOH785 4.1 41.6 1.0 O A:HOH742 4.3 29.1 1.0 OAL A:PS7404 4.3 33.8 1.0 O A:HOH738 4.4 26.5 1.0 OAM A:PS7404 4.4 42.7 1.0 OD1 A:ASP223 4.4 22.1 1.0 O A:ASN215 4.4 13.2 1.0 OD2 A:ASP223 4.4 23.2 1.0 OE2 A:GLU222 4.4 35.3 1.0 NH2 A:ARG218 4.5 27.5 1.0 OD1 A:ASP219 4.6 20.9 1.0 CB A:ASN215 4.6 16.7 1.0 C A:ASN215 4.7 13.9 1.0 PBM A:PS7404 4.7 40.9 1.0 CG A:ASP223 4.8 21.5 1.0 OAK A:PS7404 4.9 36.3 1.0

Manganese binding site 2 out of 3 in the Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn402 b:33.9 occ:1.00 OD1 A:ASP80 2.2 26.2 1.0 O A:HOH740 2.3 28.4 1.0 OD1 A:ASP84 2.3 29.1 1.0 OE1 A:GLU83 2.3 31.7 1.0 OAK A:PS7404 2.4 36.3 1.0 O A:HOH739 2.4 34.9 1.0 CG A:ASP84 3.2 29.4 1.0 CG A:ASP80 3.3 26.0 1.0 PBL A:PS7404 3.5 35.7 1.0 CD A:GLU83 3.5 31.1 1.0 OD2 A:ASP84 3.6 29.9 1.0 OAL A:PS7404 3.6 33.8 1.0 MN A:MN403 3.6 32.8 1.0 OD2 A:ASP80 3.7 26.2 1.0 NH1 A:ARG228 4.1 38.6 1.0 OE2 A:GLU83 4.2 31.0 1.0 OH A:TYR171 4.3 23.6 1.0 O A:ASP80 4.4 25.3 1.0 NH2 A:ARG228 4.5 37.8 1.0 CB A:ASP80 4.5 25.2 1.0 O A:HOH785 4.6 41.6 1.0 OBC A:PS7404 4.6 38.3 1.0 OAI A:PS7404 4.6 34.2 1.0 CB A:ASP84 4.6 29.2 1.0 CG A:GLU83 4.6 28.6 1.0 CB A:GLU83 4.7 28.0 1.0 N A:ASP84 4.8 28.6 1.0 O A:HOH742 4.8 29.1 1.0 OAJ A:PS7404 4.8 40.9 1.0 CA A:ASP80 4.8 25.2 1.0 CZ A:ARG228 4.8 38.2 1.0 CA A:ASP84 4.9 29.9 1.0 CAG A:PS7404 4.9 49.3 1.0

Manganese binding site 3 out of 3 in the Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of the Human Squalene Synthase Y73A Mutant in Complex with Presqualene Pyrophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn403 b:32.8 occ:1.00 OAJ A:PS7404 2.0 40.9 1.0 O A:HOH741 2.1 26.2 1.0 OD2 A:ASP84 2.2 29.9 1.0 OD2 A:ASP80 2.2 26.2 1.0 OAK A:PS7404 2.2 36.3 1.0 O A:HOH742 2.3 29.1 1.0 CG A:ASP80 3.1 26.0 1.0 CG A:ASP84 3.2 29.4 1.0 PBM A:PS7404 3.2 40.9 1.0 PBL A:PS7404 3.3 35.7 1.0 OD1 A:ASP80 3.4 26.2 1.0 OD1 A:ASP84 3.6 29.1 1.0 MN A:MN402 3.6 33.9 1.0 OBC A:PS7404 3.7 38.3 1.0 OAI A:PS7404 3.8 34.2 1.0 NH1 A:ARG77 4.2 38.3 1.0 OBB A:PS7404 4.2 41.4 1.0 OAM A:PS7404 4.4 42.7 1.0 CB A:ASP80 4.5 25.2 1.0 CB A:ASP84 4.5 29.2 1.0 OAL A:PS7404 4.7 33.8 1.0 O A:HOH785 4.8 41.6 1.0 O A:ASP80 4.8 25.3 1.0 O A:HOH740 4.8 28.4 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