Chlorine 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
Bromine	(Br)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412, PDB code: 6ku2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl503 b:34.9 occ:1.00 NH1 A:ARG341 3.0 35.9 1.0 OH A:TYR411 3.1 23.6 1.0 N A:ILE362 3.3 26.2 1.0 O A:HOH734 3.4 31.5 1.0 CA A:ARG361 3.5 28.1 1.0 SG A:CYS339 3.5 24.2 1.0 CB A:ARG361 3.5 29.6 1.0 CE2 A:TYR411 3.6 21.6 1.0 CZ A:TYR411 3.8 21.1 1.0 CD A:ARG341 3.8 29.8 1.0 C A:ARG361 3.9 28.9 1.0 CZ A:ARG341 4.0 33.6 1.0 CG1 A:ILE362 4.2 24.9 1.0 CB A:ILE362 4.3 24.3 1.0 CB A:CYS339 4.3 24.0 1.0 NE A:ARG341 4.3 31.5 1.0 CA A:ILE362 4.4 26.6 1.0 O A:GLY360 4.5 29.5 1.0 CE3 A:TRP440 4.6 33.9 1.0 N A:ARG361 4.7 30.1 1.0 CD1 A:ILE362 4.8 25.0 1.0 CB A:TRP440 4.8 27.6 1.0 CD2 A:TYR411 4.8 21.7 1.0 CG A:ARG361 5.0 31.6 1.0 O A:ILE362 5.0 29.5 1.0

Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl502 b:50.1 occ:1.00 N E:ARG191 3.5 31.4 1.0 N E:ASN190 3.5 30.7 1.0 C E:ARG189 3.6 31.4 1.0 CG E:ARG191 3.7 33.6 1.0 O E:HOH713 3.7 37.3 1.0 O E:ARG189 3.8 35.6 1.0 CA E:ASN190 4.0 31.0 1.0 CA E:ARG189 4.2 33.0 1.0 C E:ASN190 4.2 30.4 1.0 CB E:ARG191 4.3 32.2 1.0 CA E:ARG191 4.5 32.0 1.0 CD E:ARG191 4.6 36.3 1.0 CB E:ARG189 4.8 35.0 1.0 OD2 E:ASP206 5.0 37.4 1.0

Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl504 b:41.3 occ:1.00 OH E:TYR411 3.0 33.0 1.0 NH1 E:ARG341 3.1 41.0 1.0 N E:ILE362 3.3 38.9 1.0 SG E:CYS339 3.3 39.1 1.0 CA E:ARG361 3.5 42.7 1.0 CB E:ARG361 3.5 41.8 1.0 CE2 E:TYR411 3.6 35.6 1.0 CZ E:TYR411 3.7 33.6 1.0 CD E:ARG341 3.7 38.1 1.0 C E:ARG361 3.9 43.5 1.0 CZ E:ARG341 4.0 38.9 1.0 CB E:CYS339 4.2 36.9 1.0 NE E:ARG341 4.3 42.4 1.0 CG1 E:ILE362 4.3 33.5 1.0 CB E:ILE362 4.4 34.9 1.0 CA E:ILE362 4.4 37.6 1.0 O E:GLY360 4.5 46.1 1.0 CE3 E:TRP440 4.5 43.1 1.0 N E:ARG361 4.7 44.6 1.0 CD2 E:TYR411 4.8 36.1 1.0 O E:ILE362 4.9 41.4 1.0 CD1 E:ILE362 4.9 33.7 1.0 CB E:TRP440 5.0 40.1 1.0 CG E:ARG361 5.0 45.5 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