Magnesium in PDB 5ikh: Tobacco 5-Epi-Aristolochene Synthase M4 Mutant with (-)- Premnaspirodiene

All present enzymatic activity of Tobacco 5-Epi-Aristolochene Synthase M4 Mutant with (-)- Premnaspirodiene:
4.2.3.61;

The structure of Tobacco 5-Epi-Aristolochene Synthase M4 Mutant with (-)- Premnaspirodiene, PDB code: 5ikh was solved by H.J.Koo, P.E.O'maille, G.V.Louie, M.Bowman, J.P.Noel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.05 / 2.10
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	126.190, 126.190, 122.120, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 22.4

The binding sites of Magnesium atom in the Tobacco 5-Epi-Aristolochene Synthase M4 Mutant with (-)- Premnaspirodiene (pdb code 5ikh). 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 M4 Mutant with (-)- Premnaspirodiene, PDB code: 5ikh:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Tobacco 5-Epi-Aristolochene Synthase M4 Mutant with (-)- Premnaspirodiene


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 M4 Mutant with (-)- Premnaspirodiene within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:0.8 occ:1.00 OD1 A:ASP301 2.1 65.4 1.0 O A:HOH727 2.1 65.3 1.0 OD2 A:ASP305 2.7 0.6 1.0 CG A:ASP301 3.1 60.4 1.0 OD2 A:ASP301 3.4 64.5 1.0 OE2 A:GLU379 3.6 77.0 1.0 CG A:ASP305 3.8 95.3 1.0 O A:HOH756 4.1 45.6 1.0 CB A:ASP305 4.3 85.3 1.0 OE1 A:GLU379 4.4 67.1 1.0 CD A:GLU379 4.4 67.8 1.0 CB A:ASP301 4.5 51.0 1.0 CE1 A:TYR376 4.5 50.1 1.0 O A:ASP301 4.5 52.6 1.0 OD1 A:ASP305 4.8 94.6 1.0 CD1 A:TYR376 4.9 50.4 1.0 CA A:ASP301 4.9 51.7 1.0 C A:ASP301 5.0 52.1 1.0

Magnesium binding site 2 out of 2 in the Tobacco 5-Epi-Aristolochene Synthase M4 Mutant with (-)- Premnaspirodiene


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 M4 Mutant with (-)- Premnaspirodiene within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:85.6 occ:1.00 OD2 A:ASP444 3.0 78.6 1.0 OG1 A:THR448 3.2 88.0 1.0 CB A:THR448 3.2 81.8 1.0 CG2 A:THR448 3.3 91.4 1.0 OD1 A:ASP445 3.4 46.9 1.0 OE1 A:GLU452 3.5 0.0 1.0 NH2 A:ARG441 3.6 48.6 1.0 CG A:ASP444 3.7 68.7 1.0 O A:ASP444 4.0 54.2 1.0 OD1 A:ASP444 4.1 72.5 1.0 CD A:GLU452 4.2 0.1 1.0 C A:ASP444 4.3 50.4 1.0 CA A:ASP445 4.3 47.5 1.0 OE2 A:GLU452 4.3 0.1 1.0 N A:ASP445 4.5 43.8 1.0 CG A:ASP445 4.5 48.9 1.0 O A:HOH835 4.5 54.8 1.0 CB A:ASP444 4.6 51.3 1.0 CA A:THR448 4.7 72.0 1.0 CZ A:ARG441 4.8 45.8 1.0 OG1 A:THR460 4.9 93.2 1.0

H.J.Koo, C.R.Vickery, Y.Xu, G.V.Louie, P.E.O'maille, M.Bowman, C.M.Nartey, M.D.Burkart, J.P.Noel. Biosynthetic Potential of Sesquiterpene Synthases: Product Profiles of Egyptian Henbane Premnaspirodiene Synthase and Related Mutants. J.Antibiot. V. 69 524 2016.
ISSN: ISSN 0021-8820
PubMed: 27328867
DOI: 10.1038/JA.2016.68