Bromine in PDB 6ku2: The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412

The structure of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412, PDB code: 6ku2 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)	47.34 / 2.34
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.683, 88.240, 90.771, 90.00, 90.35, 90.00
R / Rfree (%)	17.1 / 22.8

The structure of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 also contains other interesting chemical elements:

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

The binding sites of Bromine atom in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 (pdb code 6ku2). 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/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412, PDB code: 6ku2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412


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/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br507 b:13.3 occ:0.69 NH1 A:ARG381 3.4 23.9 1.0 N A:HIS261 3.4 18.1 1.0 C A:ALA259 3.5 23.5 1.0 O A:HOH684 3.5 19.6 1.0 CA A:ALA259 3.6 22.8 1.0 N A:ILE262 3.6 20.7 1.0 N A:GLY260 3.8 20.1 1.0 NH2 A:ARG381 3.8 21.8 1.0 CD1 A:PHE245 3.9 25.0 1.0 O A:ALA259 3.9 25.0 1.0 CG1 A:ILE262 3.9 21.7 1.0 CB A:HIS261 3.9 17.8 1.0 CA A:HIS261 4.0 18.5 1.0 CZ A:ARG381 4.1 23.5 1.0 CB A:ALA259 4.1 23.0 1.0 CB A:PHE245 4.2 21.0 1.0 CA A:PHE245 4.2 21.7 1.0 C A:HIS261 4.3 18.2 1.0 C A:GLY260 4.4 19.6 1.0 CG A:PHE245 4.5 22.4 1.0 CA A:GLY260 4.6 19.5 1.0 O A:ALA258 4.6 20.0 1.0 CB A:ILE262 4.7 20.6 1.0 CD1 A:ILE262 4.7 21.7 1.0 N A:PHE245 4.7 20.7 1.0 CA A:ILE262 4.7 20.2 1.0 CE1 A:PHE245 4.8 24.2 1.0 N A:ALA259 4.9 23.8 1.0

Bromine binding site 2 out of 2 in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412


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/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 within 5.0Å range: probe atom residue distance (Å) B Occ E:Br509 b:31.4 occ:1.00 NH1 E:ARG381 3.3 27.6 1.0 O E:HOH648 3.4 33.7 1.0 N E:HIS261 3.4 27.0 1.0 CA E:ALA259 3.5 29.2 1.0 C E:ALA259 3.6 31.0 1.0 N E:ILE262 3.6 28.2 1.0 NH2 E:ARG381 3.7 29.9 1.0 CB E:HIS261 3.7 25.1 1.0 N E:GLY260 3.7 29.8 1.0 CA E:HIS261 3.9 26.9 1.0 CB E:ALA259 3.9 28.5 1.0 CD2 E:PHE245 3.9 36.6 1.0 CZ E:ARG381 3.9 28.6 1.0 CG1 E:ILE262 4.0 30.0 1.0 CB E:PHE245 4.1 29.3 1.0 O E:ALA259 4.1 30.4 1.0 C E:HIS261 4.2 26.9 1.0 CA E:PHE245 4.2 30.3 1.0 C E:GLY260 4.4 28.6 1.0 CG E:PHE245 4.5 31.9 1.0 CA E:GLY260 4.6 27.9 1.0 CD1 E:ILE262 4.7 31.6 1.0 CA E:ILE262 4.7 27.5 1.0 CB E:ILE262 4.7 27.9 1.0 N E:PHE245 4.7 27.7 1.0 O E:ALA258 4.7 30.2 1.0 O E:LYS244 4.8 29.9 1.0 N E:ALA259 4.9 32.0 1.0 C E:LYS244 5.0 30.3 1.0 CE2 E:PHE245 5.0 33.8 1.0

R.Cheng, L.Wu, R.Lai, C.Peng, N.Naowarojna, W.Hu, X.Li, S.A.Whelan, N.Lee, J.Lopez, C.Zhao, Y.Yong, J.Xue, X.Jiang, M.W.Grinstaff, Z.Deng, J.Chen, Q.Cui, J.H.Zhou, P.Liu. Single-Step Replacement of An Unreactive C-H Bond By A C-S Bond Using Polysulfide As the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis Acs Catalysis V. 10 8981 2020.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.0C01809