Chlorine 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:

Bromine	(Br)	2 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Structure of Eanb/Y353F-CYS412-Persulfide in Tetrahedral Intermediate State with Ergothioneine, PDB code: 6kw0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl501 b:31.7 occ:1.00 OH A:TYR411 3.0 32.1 1.0 N A:ILE362 3.2 29.9 1.0 SG A:CYS339 3.5 35.1 1.0 CE2 A:TYR411 3.5 30.5 1.0 CA A:ARG361 3.6 34.8 1.0 CZ A:TYR411 3.7 33.5 1.0 NE A:ARG341 3.7 35.2 1.0 CB A:ARG361 3.8 30.8 1.0 C A:ARG361 3.9 31.5 1.0 NH2 A:ARG341 4.1 39.2 1.0 CG1 A:ILE362 4.1 28.1 1.0 CZ A:ARG341 4.2 34.7 1.0 CB A:ILE362 4.2 31.6 1.0 CB A:CYS339 4.2 28.6 1.0 CA A:ILE362 4.3 36.8 1.0 CD A:ARG341 4.5 36.7 1.0 CE3 A:TRP440 4.6 32.3 1.0 O A:GLY360 4.6 34.1 1.0 CD2 A:TYR411 4.7 27.4 1.0 CG A:ARG341 4.8 32.3 1.0 CD1 A:ILE362 4.8 29.1 1.0 N A:ARG361 4.8 36.9 1.0 O A:ILE362 4.9 34.3 1.0 CB A:TRP440 5.0 31.1 1.0

Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl501 b:39.0 occ:1.00 OH B:TYR411 3.2 35.9 1.0 N B:ILE362 3.3 39.4 1.0 NH1 B:ARG341 3.3 35.6 1.0 CA B:ARG361 3.5 43.0 1.0 SG B:CYS339 3.5 33.1 1.0 CE2 B:TYR411 3.6 34.8 1.0 CD B:ARG341 3.7 30.6 1.0 CB B:ARG361 3.8 38.6 1.0 CZ B:TYR411 3.8 37.5 1.0 C B:ARG361 3.9 42.5 1.0 CG1 B:ILE362 4.0 40.7 1.0 CB B:ILE362 4.2 39.8 1.0 CA B:ILE362 4.3 43.3 1.0 CZ B:ARG341 4.4 35.1 1.0 CE3 B:TRP440 4.4 37.8 1.0 O B:GLY360 4.4 41.3 1.0 CB B:CYS339 4.4 37.1 1.0 NE B:ARG341 4.5 36.5 1.0 CD1 B:ILE362 4.7 35.0 1.0 N B:ARG361 4.7 42.9 1.0 CB B:TRP440 4.8 34.7 1.0 CD2 B:TYR411 4.8 33.5 1.0 CG B:ARG341 4.9 29.3 1.0 CD2 B:TRP440 5.0 40.8 1.0

Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl502 b:43.5 occ:1.00 N B:SER57 3.7 29.6 1.0 OG B:SER57 3.8 29.4 1.0 CB B:SER57 3.8 27.5 1.0 CE2 B:TYR111 3.9 35.8 1.0 CD2 B:TYR111 4.0 40.1 1.0 NH2 B:ARG67 4.3 40.1 0.8 CA B:SER57 4.4 28.0 1.0 OE2 B:GLU115 4.6 58.8 1.0 CB B:ARG56 4.7 35.4 1.0 C B:ARG56 4.7 31.6 1.0 CA B:ARG56 4.7 34.7 1.0 NH2 B:ARG67 4.8 40.8 0.2 NH1 B:ARG67 4.8 40.9 0.8 CZ B:ARG67 4.9 40.0 0.8 CB B:ALA60 4.9 32.6 1.0 CG B:ARG56 5.0 36.6 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.