Magnesium in PDB 5ik0: Tobacco 5-Epi-Aristolochene Synthase with Fpp

All present enzymatic activity of Tobacco 5-Epi-Aristolochene Synthase with Fpp:
4.2.3.61;

The structure of Tobacco 5-Epi-Aristolochene Synthase with Fpp, PDB code: 5ik0 was solved by H.J.Koo, Y.Xu, 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)	51.91 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	127.660, 127.660, 124.670, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 21.7

The binding sites of Magnesium atom in the Tobacco 5-Epi-Aristolochene Synthase with Fpp (pdb code 5ik0). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Tobacco 5-Epi-Aristolochene Synthase with Fpp, PDB code: 5ik0:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Tobacco 5-Epi-Aristolochene Synthase with Fpp


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 Fpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:82.2 occ:1.00 O A:HOH703 2.1 50.9 1.0 O A:HOH712 2.1 65.0 1.0 O3B A:FPP604 2.1 0.8 1.0 OD2 A:ASP444 2.7 58.0 1.0 O2A A:FPP604 2.7 0.5 1.0 OE2 A:GLU452 2.8 93.7 1.0 OG1 A:THR448 3.2 47.0 1.0 OD1 A:ASP444 3.5 60.8 1.0 PB A:FPP604 3.5 0.8 1.0 CG A:ASP444 3.5 55.8 1.0 O3A A:FPP604 3.8 0.4 1.0 PA A:FPP604 3.8 0.3 1.0 CD A:GLU452 4.0 99.2 1.0 CB A:THR448 4.1 54.0 1.0 CG2 A:THR448 4.3 47.4 1.0 NH2 A:ARG441 4.3 38.1 1.0 O1B A:FPP604 4.4 0.1 1.0 O2B A:FPP604 4.5 0.8 1.0 O A:ASP444 4.6 46.6 1.0 O1 A:FPP604 4.6 0.9 1.0 OE1 A:GLU452 4.7 0.3 1.0 OD1 A:ASP445 4.9 57.3 1.0 CB A:ASP444 5.0 38.8 1.0

Magnesium binding site 2 out of 3 in the Tobacco 5-Epi-Aristolochene Synthase with Fpp


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 Fpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:82.3 occ:1.00 O A:HOH701 2.1 61.1 1.0 OD1 A:ASP301 2.1 67.8 1.0 O A:HOH728 2.1 46.6 1.0 O1A A:FPP604 2.1 1.0 1.0 OD2 A:ASP305 2.8 90.9 1.0 CG A:ASP301 2.8 67.4 1.0 O1B A:FPP604 3.0 0.1 1.0 OD2 A:ASP301 3.0 61.7 1.0 PA A:FPP604 3.4 0.3 1.0 MG A:MG603 3.4 69.1 1.0 CG A:ASP305 3.6 85.9 1.0 O3A A:FPP604 3.8 0.4 1.0 CB A:ASP305 3.9 76.3 1.0 OE2 A:GLU379 4.0 76.2 1.0 PB A:FPP604 4.1 0.8 1.0 O A:ASP301 4.1 66.4 1.0 CB A:ASP301 4.3 62.6 1.0 O2A A:FPP604 4.3 0.5 1.0 OD1 A:ASP305 4.5 88.2 1.0 O1 A:FPP604 4.6 0.9 1.0 C A:ASP301 4.7 62.7 1.0 CA A:ASP301 4.8 60.5 1.0 CE1 A:TYR376 4.9 43.1 1.0

Magnesium binding site 3 out of 3 in the Tobacco 5-Epi-Aristolochene Synthase with Fpp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Tobacco 5-Epi-Aristolochene Synthase with Fpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:69.1 occ:1.00 O1A A:FPP604 2.1 1.0 1.0 OD2 A:ASP305 2.6 90.9 1.0 OD2 A:ASP301 2.8 61.7 1.0 PA A:FPP604 3.0 0.3 1.0 O1 A:FPP604 3.2 0.9 1.0 MG A:MG602 3.4 82.3 1.0 CG A:ASP305 3.6 85.9 1.0 NH2 A:ARG264 3.6 89.1 1.0 O2A A:FPP604 3.7 0.5 1.0 OD1 A:ASP302 3.8 90.6 1.0 CG A:ASP301 3.9 67.4 1.0 CB A:ASP305 3.9 76.3 1.0 NH1 A:ARG264 4.1 80.0 1.0 CZ A:ARG264 4.1 82.9 1.0 OD1 A:ASP301 4.2 67.8 1.0 O3A A:FPP604 4.4 0.4 1.0 C1 A:FPP604 4.5 0.3 1.0 C2 A:FPP604 4.6 0.0 1.0 OD1 A:ASP305 4.7 88.2 1.0 O A:HOH701 4.8 61.1 1.0 CZ A:PHE20 4.8 0.8 1.0 O A:ASP301 4.8 66.4 1.0 CG A:ASP302 4.9 92.9 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