Magnesium in PDB 5dhi: Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated

All present enzymatic activity of Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated:
4.2.3.61;

The structure of Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated, PDB code: 5dhi was solved by J.P.Noel, R.D.Kersten, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.48 / 2.25
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	126.290, 126.290, 123.420, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.7

The binding sites of Magnesium atom in the Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated (pdb code 5dhi). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated, PDB code: 5dhi:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:55.3 occ:1.00 O A:HOH719 2.3 50.1 1.0 O A:HOH927 2.4 56.7 1.0 O A:HOH923 2.4 63.0 1.0 OD1 A:ASP444 2.4 53.1 1.0 OE2 A:GLU452 3.2 66.7 1.0 OG1 A:THR448 3.2 54.8 1.0 CG A:ASP444 3.3 46.2 1.0 OD2 A:ASP444 3.5 54.5 1.0 O A:HOH924 3.7 65.8 1.0 OE1 A:GLU452 3.8 65.1 1.0 CD A:GLU452 3.9 68.1 1.0 CB A:THR448 4.0 54.7 1.0 CG2 A:THR448 4.2 53.3 1.0 NH1 A:ARG441 4.3 35.7 1.0 OD1 A:ASP445 4.6 39.1 1.0 CB A:ASP444 4.7 41.7 1.0 O A:ASP444 4.7 44.5 1.0 O A:HOH870 4.7 48.5 1.0

Magnesium binding site 2 out of 3 in the Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:72.0 occ:1.00 OD1 A:ASP301 2.6 50.7 1.0 MG A:MG603 2.7 60.2 1.0 OD2 A:ASP301 3.0 60.1 1.0 CG A:ASP301 3.2 49.4 1.0 OD1 A:ASP305 3.8 80.3 1.0 CG A:ASP305 4.0 75.0 1.0 CB A:ASP305 4.0 65.7 1.0 OE2 A:GLU379 4.6 69.0 1.0 O A:ASP301 4.7 49.9 1.0 OD2 A:ASP305 4.7 76.1 1.0 CB A:ASP301 4.7 43.4 1.0 O A:HOH924 4.8 65.8 1.0 O A:HOH927 4.8 56.7 1.0 O A:HOH765 5.0 40.1 1.0

Magnesium binding site 3 out of 3 in the Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Nicotiana Tabacum 5-Epi-Aristolochene Synthase Mutant W273E - Nonalkylated within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:60.2 occ:1.00 OD1 A:ASP301 2.5 50.7 1.0 MG A:MG602 2.7 72.0 1.0 O A:HOH878 3.0 55.2 1.0 OE2 A:GLU379 3.2 69.0 1.0 CB A:ASP305 3.6 65.7 1.0 CG A:ASP301 3.7 49.4 1.0 OD1 A:ASP305 3.7 80.3 1.0 O A:ASP301 3.8 49.9 1.0 CD A:GLU379 4.0 58.8 1.0 OE1 A:GLU379 4.0 48.7 1.0 CG A:ASP305 4.1 75.0 1.0 CD1 A:TYR376 4.3 42.4 1.0 CA A:ASP305 4.3 64.0 1.0 OD2 A:ASP301 4.4 60.1 1.0 CE1 A:TYR376 4.4 44.6 1.0 N A:ASP305 4.4 57.7 1.0 CB A:PHE304 4.4 44.3 1.0 C A:ASP301 4.6 48.6 1.0 CA A:ASP301 4.7 45.9 1.0 CB A:ASP301 4.8 43.4 1.0 CG A:TYR376 4.9 43.9 1.0 C A:PHE304 4.9 53.3 1.0

R.D.Kersten, J.K.Diedrich, J.R.Yates, J.P.Noel. Mechanism-Based Post-Translational Modification and Inactivation in Terpene Synthases. Acs Chem.Biol. V. 10 2501 2015.
ISSN: ESSN 1554-8937
PubMed: 26378620
DOI: 10.1021/ACSCHEMBIO.5B00539