Chlorine in PDB 8vil: Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine

The structure of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine, PDB code: 8vil was solved by K.A.Ireland, K.M.Davis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.43 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.197, 94.511, 83.747, 90, 100.16, 90
R / Rfree (%)	20.1 / 21.6

The structure of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Iron	(Fe)	2 atoms

The binding sites of Chlorine atom in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine (pdb code 8vil). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine, PDB code: 8vil:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:38.5 occ:1.00 OH A:TYR336 2.7 50.3 1.0 O A:HOH676 2.9 29.9 1.0 O A:HOH707 3.2 26.8 1.0 N A:ASP339 3.2 32.0 1.0 CE2 A:TYR336 3.4 40.1 1.0 CZ A:TYR336 3.5 41.0 1.0 CA A:VAL338 3.5 42.9 1.0 CG1 A:VAL338 3.7 29.5 1.0 NH1 A:ARG374 3.8 23.2 1.0 O A:ASP339 3.8 27.3 1.0 C A:VAL338 3.9 36.5 1.0 CB A:VAL338 4.0 35.2 1.0 CA A:ASP339 4.2 29.1 1.0 CG2 A:VAL338 4.2 34.5 1.0 C A:ASP339 4.2 30.5 1.0 CD A:LYS342 4.3 45.2 1.0 CE1 A:TYR330 4.4 28.7 1.0 CB A:LYS342 4.5 25.8 1.0 CB A:ASP339 4.6 31.7 1.0 O A:GLN337 4.6 42.0 1.0 CZ A:ARG374 4.7 33.0 1.0 CD2 A:TYR336 4.7 46.0 1.0 N A:VAL338 4.7 36.1 1.0 NH2 A:ARG374 4.8 22.9 1.0 CE1 A:TYR336 4.8 41.7 1.0 O A:HOH752 4.8 43.7 1.0 CG A:LYS342 4.8 38.0 1.0 O A:HOH673 4.8 27.9 1.0 OH A:TYR330 4.8 23.2 1.0

Chlorine binding site 2 out of 2 in the Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with N,N-Dimethyl-Histidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:33.3 occ:1.00 OH B:TYR336 2.8 45.2 1.0 O B:HOH667 3.3 30.1 1.0 O B:HOH751 3.3 25.5 1.0 N B:ASP339 3.3 30.7 1.0 CE1 B:TYR336 3.4 36.0 1.0 CZ B:TYR336 3.5 35.8 1.0 NH1 B:ARG374 3.6 23.6 1.0 CA B:VAL338 3.7 33.6 1.0 O B:ASP339 3.8 27.5 1.0 CD B:LYS342 3.9 38.0 1.0 C B:VAL338 4.0 32.6 1.0 CG1 B:VAL338 4.1 34.0 1.0 CE1 B:TYR330 4.2 34.3 1.0 CA B:ASP339 4.3 28.9 1.0 C B:ASP339 4.3 26.0 1.0 CB B:VAL338 4.3 36.5 1.0 O B:GLN337 4.4 38.1 1.0 CB B:LYS342 4.5 32.5 1.0 CB B:ASP339 4.6 27.1 1.0 CG2 B:VAL338 4.6 34.4 1.0 CZ B:ARG374 4.6 24.9 1.0 CD1 B:TYR336 4.6 37.4 1.0 CG B:LYS342 4.7 32.6 1.0 O B:HOH636 4.7 30.4 1.0 O B:HOH727 4.8 44.7 1.0 N B:VAL338 4.8 31.6 1.0 CE2 B:TYR336 4.9 41.3 1.0 NH2 B:ARG374 4.9 23.7 1.0 OH B:TYR330 4.9 27.4 1.0

K.A.Ireland, C.M.Kayrouz, M.L.Abbott, M.R.Seyedsayamdost, K.M.Davis. Structural Insights Into the Convergent Evolution of Type IV Sulfoxide Synthase Egtb, An Ergothioneine-Biosynthetic Homolog of Ovothiol Synthase Ovoa Structure 2024.
ISSN: ISSN 0969-2126