Magnesium in PDB 5ika: Tobacco 5-Epi-Aristolochene Synthase with Ppi

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

The structure of Tobacco 5-Epi-Aristolochene Synthase with Ppi, PDB code: 5ika 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)	50.73 / 2.45
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	126.070, 126.070, 123.390, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.6

The binding sites of Magnesium atom in the Tobacco 5-Epi-Aristolochene Synthase with Ppi (pdb code 5ika). 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 Ppi, PDB code: 5ika:
Jump to Magnesium binding site number: 1; 2; 3;

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


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 Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:96.0 occ:1.00 OD1 A:ASP444 2.1 83.5 1.0 OE2 A:GLU452 2.1 99.5 1.0 O5 A:DPO604 2.1 90.6 1.0 O A:HOH727 2.5 68.9 1.0 O4 A:DPO604 2.7 0.6 1.0 O1 A:DPO604 3.0 93.2 1.0 P2 A:DPO604 3.1 90.7 1.0 OG1 A:THR448 3.2 72.0 1.0 CG A:ASP444 3.2 81.0 1.0 CD A:GLU452 3.3 0.5 1.0 P1 A:DPO604 3.6 94.3 1.0 O A:HOH701 3.6 62.8 1.0 OD2 A:ASP444 3.7 90.7 1.0 NH2 A:ARG441 3.7 57.8 1.0 OE1 A:GLU452 3.9 0.4 1.0 O6 A:DPO604 3.9 89.6 1.0 O7 A:DPO604 4.2 97.7 1.0 CB A:THR448 4.3 73.9 1.0 O3 A:DPO604 4.4 84.9 1.0 CG A:GLU452 4.4 0.6 1.0 CB A:ASP444 4.5 64.8 1.0 OD1 A:ASP445 4.5 80.5 1.0 O A:ASP444 4.5 73.4 1.0 CG2 A:THR448 4.5 67.7 1.0 O2 A:DPO604 4.7 1.0 1.0 C A:ASP444 4.8 66.9 1.0

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


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 Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:0.4 occ:1.00 OD1 A:ASP301 2.1 92.7 1.0 OD1 A:ASP305 2.1 0.1 1.0 O7 A:DPO604 2.1 97.7 1.0 O A:HOH704 2.2 71.5 1.0 CG A:ASP305 2.8 0.5 1.0 CG A:ASP301 2.8 88.1 1.0 OD2 A:ASP305 2.9 0.4 1.0 MG A:MG603 2.9 90.2 1.0 OD2 A:ASP301 3.1 89.2 1.0 OE2 A:GLU379 3.4 0.8 1.0 P2 A:DPO604 3.6 90.7 1.0 CE1 A:TYR376 3.9 74.0 1.0 O4 A:DPO604 4.1 0.6 1.0 O A:HOH701 4.2 62.8 1.0 CB A:ASP301 4.2 85.2 1.0 O A:ASP301 4.2 93.0 1.0 CB A:ASP305 4.2 0.9 1.0 CD1 A:TYR376 4.2 82.7 1.0 O6 A:DPO604 4.3 89.6 1.0 CZ A:TYR376 4.4 75.6 1.0 CD A:GLU379 4.5 0.1 1.0 CA A:ASP301 4.5 86.7 1.0 O5 A:DPO604 4.6 90.6 1.0 C A:ASP301 4.7 89.8 1.0 OH A:TYR376 4.7 75.2 1.0 O2 A:DPO604 4.8 1.0 1.0 O A:HOH743 4.8 71.6 1.0

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


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 Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:90.2 occ:1.00 OD2 A:ASP301 2.1 89.2 1.0 O2 A:DPO604 2.1 1.0 1.0 O A:HOH701 2.2 62.8 1.0 OD2 A:ASP305 2.3 0.4 1.0 O A:HOH743 2.4 71.6 1.0 O4 A:DPO604 2.6 0.6 1.0 O7 A:DPO604 2.8 97.7 1.0 MG A:MG602 2.9 0.4 1.0 P1 A:DPO604 3.0 94.3 1.0 CG A:ASP301 3.0 88.1 1.0 CG A:ASP305 3.0 0.5 1.0 OD1 A:ASP301 3.2 92.7 1.0 P2 A:DPO604 3.4 90.7 1.0 OD1 A:ASP305 3.5 0.1 1.0 O3 A:DPO604 3.8 84.9 1.0 O A:HOH704 3.9 71.5 1.0 CB A:ASP305 4.0 0.9 1.0 O1 A:DPO604 4.1 93.2 1.0 NH2 A:ARG264 4.2 85.9 1.0 O6 A:DPO604 4.3 89.6 1.0 CB A:ASP301 4.4 85.2 1.0 NH1 A:ARG264 4.5 87.2 1.0 O5 A:DPO604 4.5 90.6 1.0 OD1 A:ASP302 4.6 0.5 1.0 CZ A:ARG264 4.7 87.4 1.0 O A:ASP301 4.8 93.0 1.0 C A:ASP301 5.0 89.8 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