Magnesium in PDB 5ili: Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions

All present enzymatic activity of Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions:
4.2.3.61;

The structure of Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions, PDB code: 5ili was solved by H.J.Koo, G.V.Louie, Y.Xu, M.Bowman, J.P.Noel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.27 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	126.170, 126.170, 124.250, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.6

The binding sites of Magnesium atom in the Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions (pdb code 5ili). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions, PDB code: 5ili:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:51.7 occ:1.00 O A:HOH701 2.1 43.4 1.0 O A:HOH730 2.1 40.4 1.0 OE2 A:GLU452 2.1 42.8 1.0 OD1 A:ASP444 2.1 38.8 1.0 O A:HOH829 2.1 39.0 1.0 OG1 A:THR448 2.1 41.4 1.0 CD A:GLU452 3.0 56.2 1.0 CG A:ASP444 3.0 38.1 1.0 CB A:THR448 3.1 43.8 1.0 OE1 A:GLU452 3.3 52.0 1.0 OD2 A:ASP444 3.3 38.7 1.0 CG2 A:THR448 3.5 48.8 1.0 OAA A:3FX603 3.7 0.8 0.4 O A:ASP444 3.8 31.7 1.0 OAA A:3CX604 4.0 0.7 0.6 NH2 A:ARG441 4.2 37.9 1.0 C A:ASP444 4.2 28.6 1.0 OD1 A:ASP445 4.2 33.4 1.0 CG A:GLU452 4.3 58.8 1.0 CB A:ASP444 4.3 30.2 1.0 CA A:THR448 4.4 44.7 1.0 N A:ASP445 4.6 28.6 1.0 CA A:ASP445 4.6 30.7 1.0 OAB A:3CX604 4.8 0.8 0.6 C A:THR448 4.8 48.1 1.0 CA A:ASP444 4.8 31.0 1.0 OAD A:3FX603 4.8 0.8 0.4 SAO A:3FX603 4.8 1.0 0.4 O A:THR448 4.9 52.1 1.0 N A:THR448 4.9 41.2 1.0

Magnesium binding site 2 out of 2 in the Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Tobacco 5-Epi-Aristolochene Synthase with Capso Buffer Molecule and MG2+ Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:68.5 occ:1.00 O A:HOH734 2.1 66.3 1.0 OD1 A:ASP301 2.1 52.2 1.0 O A:HOH826 2.5 51.0 1.0 O A:HOH709 2.6 53.8 1.0 CG A:ASP301 2.9 45.4 1.0 OD2 A:ASP301 3.1 57.7 1.0 OAD A:3CX604 3.5 0.7 0.6 OAB A:3FX603 3.5 0.2 0.4 CB A:ASP305 3.9 65.7 1.0 OD1 A:ASP305 4.0 69.7 1.0 CG A:ASP305 4.1 70.5 1.0 O A:ASP301 4.2 44.9 1.0 O A:HOH705 4.2 59.2 1.0 OE2 A:GLU379 4.3 68.8 1.0 CB A:ASP301 4.4 46.1 1.0 OAA A:3FX603 4.4 0.8 0.4 OAA A:3CX604 4.5 0.7 0.6 SAO A:3FX603 4.5 1.0 0.4 SAO A:3CX604 4.6 0.3 0.6 C A:ASP301 4.7 49.9 1.0 O A:HOH717 4.7 37.4 1.0 CA A:ASP301 4.8 46.9 1.0 CA A:ASP305 5.0 58.3 1.0 CE1 A:TYR376 5.0 42.3 1.0 OD2 A:ASP305 5.0 75.7 1.0

H.J.Koo, G.V.Louie, Y.Xu, M.Bowman, J.P.Noel. Small-Molecule Buffer Components Can Directly Affect Terpene-Synthase Activity By Interacting with the Substrate-Binding Site of the Enzyme To Be Published.