Chlorine in PDB 6ku1: The Structure of Eanb/Y353A Complex with Ergothioneine

The structure of The Structure of Eanb/Y353A Complex with Ergothioneine, PDB code: 6ku1 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)	36.85 / 2.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.720, 88.000, 90.570, 90.00, 90.46, 90.00
R / Rfree (%)	17 / 21.4

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

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the The Structure of Eanb/Y353A Complex with Ergothioneine (pdb code 6ku1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Structure of Eanb/Y353A Complex with Ergothioneine, PDB code: 6ku1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Structure of Eanb/Y353A Complex with Ergothioneine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Eanb/Y353A Complex with Ergothioneine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:23.6 occ:1.00 O A:HOH686 3.2 26.6 1.0 NH1 A:ARG381 3.2 22.7 1.0 N A:HIS261 3.3 23.7 1.0 C A:ALA259 3.5 28.8 1.0 N A:ILE262 3.5 25.4 1.0 CA A:ALA259 3.5 27.7 1.0 NH2 A:ARG381 3.6 25.9 1.0 CD1 A:PHE245 3.7 26.0 1.0 N A:GLY260 3.7 21.2 1.0 CG1 A:ILE262 3.8 30.7 1.0 CB A:HIS261 3.8 21.1 1.0 O A:ALA259 3.8 26.7 1.0 CZ A:ARG381 3.9 27.9 1.0 CA A:HIS261 3.9 24.0 1.0 CB A:ALA259 4.0 21.0 1.0 CB A:PHE245 4.1 27.6 1.0 C A:HIS261 4.1 25.0 1.0 C A:GLY260 4.4 22.4 1.0 CA A:PHE245 4.4 24.7 1.0 CG A:PHE245 4.4 29.6 1.0 CD1 A:ILE262 4.4 25.5 1.0 CB A:ILE262 4.5 26.8 1.0 CA A:ILE262 4.6 27.2 1.0 CA A:GLY260 4.6 23.9 1.0 CE1 A:PHE245 4.7 28.4 1.0 O A:ALA258 4.7 25.4 1.0 N A:PHE245 4.8 25.9 1.0 N A:ALA259 4.9 26.1 1.0

Chlorine binding site 2 out of 4 in the The Structure of Eanb/Y353A Complex with Ergothioneine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Eanb/Y353A Complex with Ergothioneine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:62.2 occ:1.00 N A:PHE254 3.6 26.8 1.0 O A:HOH708 3.8 35.9 1.0 O A:HOH637 3.9 32.2 1.0 O A:PHE254 3.9 26.6 1.0 CB A:ASP252 3.9 35.7 1.0 CB A:PHE254 4.0 24.8 1.0 N A:GLU253 4.1 32.7 1.0 CA A:PHE254 4.1 31.7 1.0 C A:PHE254 4.2 27.3 1.0 CD2 A:PHE254 4.3 35.5 1.0 OD2 A:ASP252 4.5 57.7 1.0 C A:GLU253 4.6 32.1 1.0 CG A:ASP252 4.6 52.7 1.0 CG A:PHE254 4.6 30.9 1.0 CA A:GLU253 4.7 34.5 1.0 CB A:GLU253 4.7 31.5 1.0 C A:ASP252 4.7 37.1 1.0 CA A:ASP252 4.8 40.7 1.0

Chlorine binding site 3 out of 4 in the The Structure of Eanb/Y353A Complex with Ergothioneine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of Eanb/Y353A Complex with Ergothioneine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:68.0 occ:1.00 CD A:PRO174 4.1 37.3 1.0 CG A:PRO174 4.4 39.7 1.0 CE A:MET66 4.7 39.8 1.0 SD A:MET66 4.8 47.2 1.0 CB A:GLU162 4.8 34.5 1.0 N A:TRP163 4.9 31.9 1.0 CA A:TRP163 4.9 32.0 1.0 C A:GLU162 5.0 31.6 1.0

Chlorine binding site 4 out of 4 in the The Structure of Eanb/Y353A Complex with Ergothioneine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of Eanb/Y353A Complex with Ergothioneine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:33.2 occ:1.00 NH1 B:ARG381 3.2 28.4 1.0 O B:HOH703 3.2 27.8 1.0 N B:HIS261 3.2 26.0 1.0 N B:ILE262 3.4 26.9 1.0 C B:ALA259 3.4 32.3 1.0 CA B:ALA259 3.5 34.1 1.0 NH2 B:ARG381 3.6 27.1 1.0 N B:GLY260 3.6 31.3 1.0 CG1 B:ILE262 3.6 32.9 1.0 CB B:HIS261 3.6 30.1 1.0 CA B:HIS261 3.8 28.5 1.0 CZ B:ARG381 3.8 27.4 1.0 CD1 B:PHE245 3.8 37.0 1.0 O B:ALA259 3.8 27.2 1.0 CB B:ALA259 4.0 29.2 1.0 C B:HIS261 4.0 31.7 1.0 CB B:PHE245 4.1 34.9 1.0 C B:GLY260 4.2 26.7 1.0 CA B:PHE245 4.4 36.5 1.0 CB B:ILE262 4.4 31.7 1.0 CD1 B:ILE262 4.5 29.1 1.0 CG B:PHE245 4.5 38.5 1.0 CA B:GLY260 4.5 25.7 1.0 CA B:ILE262 4.5 29.4 1.0 O B:ALA258 4.8 34.4 1.0 CE1 B:PHE245 4.8 32.5 1.0 N B:PHE245 4.8 30.4 1.0 N B:ALA259 4.8 35.5 1.0 O B:LYS244 4.9 33.3 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