Calcium 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:

Magnesium	(Mg)	2 atoms
Iron	(Fe)	2 atoms
Chlorine	(Cl)	7 atoms

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium where determined in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N,N-Trimethyl-Histidine, PDB code: 4x8e:
Jump to Calcium binding site number: 1; 2;

Calcium 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 Calcium with other atoms in the Ca 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:Ca516 b:17.5 occ:1.00 O A:GLY356 2.6 15.8 1.0 O A:VAL358 2.6 14.2 1.0 O A:MET354 2.7 14.7 1.0 O A:GLY399 2.9 19.0 1.0 O A:HOH701 2.9 16.1 1.0 HA3 A:GLY398 3.1 17.5 1.0 OE2 A:GLU360 3.2 15.0 1.0 HG3 A:GLU360 3.4 18.1 1.0 O A:GLN353 3.4 15.0 1.0 H A:VAL358 3.5 16.7 1.0 C A:MET354 3.5 13.2 1.0 O A:GLY398 3.6 15.6 1.0 H A:GLY356 3.6 18.0 1.0 C A:GLY398 3.7 15.2 1.0 C A:VAL358 3.7 15.3 1.0 C A:GLY356 3.7 15.6 1.0 N A:GLY356 3.8 15.0 1.0 HA A:LEU355 3.8 17.4 1.0 CD A:GLU360 3.9 16.7 1.0 HA A:MET354 3.9 16.9 0.5 CA A:GLY398 3.9 14.6 1.0 HA A:MET354 4.0 18.4 0.5 N A:VAL358 4.0 13.9 1.0 C A:GLY399 4.1 18.0 1.0 O A:ARG397 4.1 15.2 1.0 C A:LEU355 4.1 15.2 1.0 HZ2 A:TRP299 4.1 18.3 1.0 CG A:GLU360 4.1 15.1 1.0 HA A:TRP359 4.2 16.8 1.0 N A:LEU355 4.2 16.0 1.0 CA A:MET354 4.3 14.1 0.5 CA A:LEU355 4.3 14.5 1.0 N A:GLY399 4.3 15.6 1.0 CA A:GLY356 4.3 15.2 1.0 CA A:MET354 4.3 15.4 0.5 HB2 A:ASP357 4.3 19.0 1.0 HA2 A:GLY398 4.4 17.5 1.0 HH21 A:ARG428 4.5 17.2 1.0 CA A:VAL358 4.5 12.8 1.0 C A:GLN353 4.5 14.1 1.0 HG23 A:VAL358 4.6 19.9 1.0 N A:TRP359 4.6 13.6 1.0 HA A:SER400 4.6 16.4 1.0 H A:GLY399 4.7 18.8 1.0 CA A:GLY399 4.7 15.6 1.0 HA2 A:GLY356 4.7 18.3 1.0 O A:LEU355 4.7 16.2 1.0 OE1 A:GLU360 4.7 14.8 1.0 HG2 A:GLU360 4.8 18.1 1.0 H A:GLU360 4.8 17.1 1.0 N A:ASP357 4.8 15.4 1.0 CA A:TRP359 4.8 14.0 1.0 HG22 A:VAL358 4.8 19.9 1.0 N A:GLY398 4.9 14.1 1.0 C A:ARG397 4.9 14.8 1.0 HB2 A:GLU360 4.9 17.5 1.0 N A:MET354 4.9 14.2 1.0 C A:ASP357 4.9 15.6 1.0 N A:GLU360 5.0 14.2 1.0 H A:LEU355 5.0 19.2 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca509 b:27.6 occ:1.00 O B:VAL358 2.5 22.8 1.0 O B:GLY356 2.6 24.8 1.0 O B:MET354 2.6 25.9 1.0 O B:GLY399 2.9 30.8 1.0 O B:HOH633 2.9 25.0 1.0 HA3 B:GLY398 3.1 29.4 1.0 OE2 B:GLU360 3.3 25.8 1.0 HG3 B:GLU360 3.4 31.4 1.0 H B:VAL358 3.4 28.5 1.0 C B:MET354 3.5 26.9 1.0 O B:GLN353 3.5 27.8 1.0 O B:GLY398 3.6 25.8 1.0 C B:GLY398 3.6 23.6 1.0 C B:VAL358 3.6 23.6 1.0 H B:GLY356 3.7 31.6 1.0 C B:GLY356 3.7 24.8 1.0 N B:GLY356 3.8 26.4 1.0 CA B:GLY398 3.8 24.5 1.0 HA B:LEU355 3.8 32.6 1.0 CD B:GLU360 3.9 28.1 1.0 HA B:MET354 3.9 30.8 0.7 N B:VAL358 4.0 23.8 1.0 HA B:MET354 4.0 31.7 0.3 C B:GLY399 4.0 32.2 1.0 O B:ARG397 4.0 24.1 1.0 C B:LEU355 4.1 25.6 1.0 CG B:GLU360 4.1 26.2 1.0 HA B:TRP359 4.1 27.3 1.0 HZ2 B:TRP299 4.2 28.8 1.0 N B:GLY399 4.2 24.7 1.0 CA B:LEU355 4.3 27.2 1.0 N B:LEU355 4.3 27.0 1.0 CA B:MET354 4.3 25.6 0.7 CA B:GLY356 4.3 24.5 1.0 HA2 B:GLY398 4.3 29.4 1.0 CA B:MET354 4.3 26.4 0.3 HB2 B:ASP357 4.4 31.7 1.0 CA B:VAL358 4.4 22.8 1.0 HH21 B:ARG428 4.5 34.0 1.0 HG23 B:VAL358 4.5 32.2 1.0 N B:TRP359 4.5 22.2 1.0 C B:GLN353 4.6 26.1 1.0 HA B:SER400 4.6 27.3 1.0 H B:GLY399 4.6 29.6 1.0 H B:GLU360 4.7 26.4 1.0 CA B:GLY399 4.7 24.6 1.0 O B:LEU355 4.7 30.1 1.0 CA B:TRP359 4.7 22.8 1.0 HA2 B:GLY356 4.7 29.4 1.0 HG2 B:GLU360 4.7 31.4 1.0 OE1 B:GLU360 4.7 25.8 1.0 N B:ASP357 4.8 25.0 1.0 N B:GLY398 4.8 24.0 1.0 HG22 B:VAL358 4.8 32.2 1.0 C B:ARG397 4.8 21.7 1.0 C B:ASP357 4.9 25.3 1.0 N B:GLU360 4.9 22.0 1.0 HB2 B:GLU360 4.9 29.9 1.0 N B:MET354 4.9 28.6 1.0 C B:TRP359 5.0 24.8 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