Chlorine in PDB 8vih: Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Hercynine

The structure of Egtb-IV From Crocosphaera Subtropica, An Ergothioneine-Biosynthetic Type IV Sulfoxide Synthase in Complex with Hercynine, PDB code: 8vih 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)	47.26 / 1.55
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 (%)	18 / 19.8

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

Iron	(Fe)	2 atoms
Sodium	(Na)	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 Hercynine (pdb code 8vih). 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 Hercynine, PDB code: 8vih:
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 Hercynine


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 Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:24.3 occ:1.00 OH A:TYR336 2.9 36.9 1.0 O A:HOH750 3.1 20.0 1.0 O A:HOH864 3.2 14.2 1.0 N A:ASP339 3.3 16.4 1.0 CE1 A:TYR336 3.5 24.6 1.0 NH1 A:ARG374 3.6 14.3 1.0 CZ A:TYR336 3.6 30.9 1.0 O A:ASP339 3.7 17.5 1.0 CA A:VAL338 3.8 20.2 1.0 C A:VAL338 4.1 20.1 1.0 CD A:LYS342 4.1 22.7 1.0 CG1 A:VAL338 4.2 20.8 1.0 CA A:ASP339 4.2 17.4 1.0 C A:ASP339 4.3 18.2 1.0 O A:HOH606 4.3 32.6 1.0 CE1 A:TYR330 4.4 15.3 1.0 CB A:LYS342 4.4 16.7 1.0 CB A:VAL338 4.4 21.1 1.0 CB A:ASP339 4.5 20.4 1.0 CZ A:ARG374 4.5 15.1 1.0 O A:GLN337 4.6 27.0 1.0 CG2 A:VAL338 4.6 21.3 1.0 NH2 A:ARG374 4.7 13.7 1.0 O A:HOH685 4.8 40.8 1.0 CG A:LYS342 4.8 22.8 1.0 OH A:TYR330 4.8 14.3 1.0 O A:HOH682 4.8 18.5 1.0 CD1 A:TYR336 4.8 28.3 1.0 N A:VAL338 4.9 20.9 1.0 CE2 A:TYR336 5.0 33.9 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 Hercynine


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 Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:20.0 occ:1.00 OH B:TYR336 2.9 25.8 1.0 O B:HOH774 3.2 18.1 1.0 O B:HOH797 3.3 14.2 1.0 N B:ASP339 3.4 21.7 1.0 NH1 B:ARG374 3.7 15.5 1.0 CE1 B:TYR336 3.7 20.7 1.0 CA B:VAL338 3.7 19.4 1.0 CZ B:TYR336 3.8 21.8 1.0 O B:ASP339 3.9 19.5 1.0 CD B:LYS342 3.9 27.0 1.0 CG1 B:VAL338 4.1 18.9 1.0 C B:VAL338 4.1 21.7 1.0 CE1 B:TYR330 4.2 19.2 1.0 CA B:ASP339 4.3 22.2 1.0 O B:HOH728 4.3 34.2 1.0 CB B:VAL338 4.3 22.3 1.0 C B:ASP339 4.3 19.0 1.0 CB B:LYS342 4.4 18.5 1.0 CB B:ASP339 4.5 21.5 1.0 CG2 B:VAL338 4.5 20.6 1.0 CZ B:ARG374 4.6 13.8 1.0 O B:GLN337 4.6 22.6 1.0 CG B:LYS342 4.7 21.0 1.0 OH B:TYR330 4.8 14.5 1.0 O B:HOH803 4.8 31.4 1.0 NH2 B:ARG374 4.8 13.3 1.0 O B:HOH741 4.8 18.9 1.0 N B:VAL338 4.9 19.4 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