Magnesium in PDB 4x8e: Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine

The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine, PDB code: 4x8e was solved by A.Vit, K.V.Goncharenko, W.Blankenfeldt, F.P.Seebeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.97 / 1.60
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	135.241, 135.241, 142.043, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 16.3

The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Calcium	(Ca)	2 atoms
Chlorine	(Cl)	7 atoms

The binding sites of Magnesium atom in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine (pdb code 4x8e). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine, PDB code: 4x8e:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg517 b:0.5 occ:1.00 O A:HOH666 2.0 36.5 1.0 O A:HOH943 2.2 44.1 1.0 O A:HOH687 2.4 47.1 1.0 O A:HOH807 4.1 25.9 1.0 O A:HOH1031 4.2 45.8 1.0 O A:HOH897 4.2 31.7 1.0 O A:HOH716 4.3 18.6 1.0 O A:HOH680 4.3 27.6 1.0 HA2 A:GLY350 4.4 21.6 1.0 HH12 A:ARG211 4.5 27.1 1.0 O A:HOH641 4.7 24.7 1.0 O A:HOH657 4.7 61.9 1.0 HA3 A:GLY350 4.7 21.6 1.0 HH11 A:ARG211 4.9 27.1 1.0

Magnesium binding site 2 out of 2 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg510 b:51.0 occ:1.00 O B:HOH1004 2.0 48.9 1.0 O B:HOH1025 2.1 50.6 1.0 O A:HOH1237 2.1 54.0 1.0 OD1 B:ASP267 2.2 42.1 1.0 O A:HOH1079 2.3 49.3 1.0 O B:HOH855 2.3 39.7 1.0 CG B:ASP267 3.1 36.7 1.0 OD2 B:ASP267 3.4 46.5 1.0 H B:ILE268 3.6 38.1 1.0 OD2 A:ASP117 3.7 71.4 1.0 HB3 A:LEU113 3.8 35.2 1.0 O2 B:GOL503 4.0 59.4 1.0 HO2 B:GOL503 4.1 71.3 1.0 O A:HOH908 4.2 36.5 1.0 O B:ILE268 4.2 36.4 1.0 O B:GLY257 4.2 45.0 1.0 N B:ILE268 4.3 31.8 1.0 OD1 A:ASP114 4.4 41.3 0.4 CB B:ASP267 4.5 32.5 1.0 HB B:ILE268 4.5 33.6 1.0 HA B:ASP267 4.5 39.8 1.0 CG A:ASP117 4.6 65.2 1.0 HD13 A:LEU113 4.7 40.2 1.0 HB2 A:LEU113 4.7 35.2 1.0 CB A:LEU113 4.7 29.4 1.0 HB3 B:ASP267 4.8 39.0 1.0 OD1 A:ASP117 4.8 71.4 1.0 CA B:ASP267 4.8 33.1 1.0 C B:ASP267 4.9 33.8 1.0 O A:LEU113 4.9 34.0 1.0

K.V.Goncharenko, A.Vit, W.Blankenfeldt, F.P.Seebeck. Structure of the Sulfoxide Synthase Egtb From the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015.
ISSN: ESSN 1521-3773
PubMed: 25597398
DOI: 10.1002/ANIE.201410045