Bromine in PDB 6kw0: The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine

The structure of The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine, PDB code: 6kw0 was solved by L.Wu, P.H.Liu, J.H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.00 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.206, 87.413, 92.106, 90.00, 91.80, 90.00
R / Rfree (%)	19.6 / 25

The structure of The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Bromine atom in the The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine (pdb code 6kw0). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine, PDB code: 6kw0:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br503 b:38.4 occ:1.00 NH1 A:ARG381 3.3 24.0 1.0 N A:HIS261 3.4 26.5 1.0 NH2 A:ARG381 3.5 32.6 1.0 N A:ILE262 3.6 25.9 1.0 CB A:HIS261 3.6 24.6 1.0 C A:ALA259 3.6 27.6 1.0 CA A:ALA259 3.6 27.9 1.0 N A:GLY260 3.8 25.4 1.0 CG1 A:ILE262 3.8 26.7 1.0 CZ A:ARG381 3.8 29.2 1.0 CA A:HIS261 3.9 24.4 1.0 CD1 A:PHE245 4.0 32.3 1.0 CB A:ALA259 4.1 26.5 1.0 O A:ALA259 4.1 26.4 1.0 C A:HIS261 4.2 27.1 1.0 CB A:PHE245 4.3 27.9 1.0 C A:GLY260 4.3 27.0 1.0 CA A:PHE245 4.4 29.9 1.0 CD1 A:ILE262 4.4 20.8 1.0 CB A:ILE262 4.6 30.3 1.0 CA A:GLY260 4.6 25.1 1.0 CG A:PHE245 4.6 30.6 1.0 CA A:ILE262 4.7 28.7 1.0 O A:ALA258 4.7 28.5 1.0 N A:PHE245 4.7 31.7 1.0 O A:LYS244 4.7 26.4 1.0 N A:ALA259 4.9 26.7 1.0 C A:LYS244 4.9 30.2 1.0 CE1 A:PHE245 4.9 31.5 1.0 CG A:HIS261 5.0 26.5 1.0

Bromine binding site 2 out of 2 in the The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine within 5.0Å range: probe atom residue distance (Å) B Occ B:Br504 b:44.4 occ:1.00 NH1 B:ARG381 3.2 28.5 1.0 CA B:ALA259 3.5 33.1 1.0 N B:HIS261 3.5 33.8 1.0 CD1 B:PHE245 3.6 28.7 1.0 C B:ALA259 3.6 33.4 1.0 CB B:HIS261 3.7 29.1 1.0 CB B:ALA259 3.7 32.7 1.0 N B:ILE262 3.7 29.1 1.0 CG1 B:ILE262 3.8 28.0 1.0 N B:GLY260 3.9 32.9 1.0 CA B:HIS261 4.0 29.2 1.0 O B:ALA259 4.0 28.9 1.0 NH2 B:ARG381 4.1 32.7 1.0 CZ B:ARG381 4.1 32.6 1.0 CB B:PHE245 4.3 32.4 1.0 C B:HIS261 4.3 29.7 1.0 CD1 B:ILE262 4.3 24.8 1.0 CA B:PHE245 4.4 30.7 1.0 CG B:PHE245 4.4 32.3 1.0 CE1 B:PHE245 4.5 33.6 1.0 C B:GLY260 4.5 30.2 1.0 CB B:ILE262 4.6 33.0 1.0 O B:LYS244 4.7 30.2 1.0 N B:PHE245 4.8 29.9 1.0 O B:ALA258 4.8 32.4 1.0 CA B:ILE262 4.8 30.5 1.0 N B:ALA259 4.8 27.7 1.0 CA B:GLY260 4.8 30.8 1.0 CG B:HIS261 5.0 30.4 1.0 C B:LYS244 5.0 31.0 1.0

L.Wu, P.H.Liu, J.H.Zhou. The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine To Be Published.