Chlorine in PDB 6h9a: Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine.

The structure of Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine., PDB code: 6h9a was solved by F.Leisinger, R.Burn, M.Meury, P.Lukat, F.P.Seebeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.94 / 2.83
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.550, 178.240, 43.266, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 21.7

The structure of Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine. (pdb code 6h9a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine., PDB code: 6h9a:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:26.4 occ:1.00 N A:HIS261 3.2 20.5 1.0 NH1 A:ARG381 3.3 14.8 1.0 O A:HOH623 3.4 19.8 1.0 C A:ALA259 3.5 15.7 1.0 N A:ILE262 3.5 18.0 1.0 CD2 A:PHE245 3.6 12.8 1.0 CA A:ALA259 3.6 18.6 1.0 CB A:HIS261 3.6 20.2 1.0 N A:GLY260 3.6 14.1 1.0 CG1 A:ILE262 3.7 22.9 1.0 NH2 A:ARG381 3.8 22.7 1.0 CA A:HIS261 3.8 16.6 1.0 O A:ALA259 4.0 22.8 1.0 CZ A:ARG381 4.0 23.9 1.0 C A:HIS261 4.1 18.6 1.0 CB A:ALA259 4.2 8.2 1.0 C A:GLY260 4.2 15.1 1.0 CB A:PHE245 4.3 16.0 1.0 CD1 A:ILE262 4.4 20.1 1.0 CG A:PHE245 4.4 12.4 1.0 CE2 A:PHE245 4.4 18.0 1.0 CA A:PHE245 4.5 18.9 1.0 O A:ALA258 4.5 26.8 1.0 CA A:GLY260 4.5 19.7 1.0 CB A:ILE262 4.5 18.2 1.0 CA A:ILE262 4.6 19.1 1.0 N A:ALA259 4.8 19.7 1.0 N A:PHE245 4.9 18.6 1.0 CG A:HIS261 4.9 25.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:18.0 occ:1.00 OH A:TYR411 2.9 21.3 1.0 N A:ILE362 3.1 31.7 1.0 NH1 A:ARG341 3.3 10.6 1.0 CE2 A:TYR411 3.4 18.2 1.0 CA A:ARG361 3.5 18.3 1.0 SG A:CYS339 3.6 20.9 1.0 CZ A:TYR411 3.6 15.3 1.0 CD A:ARG341 3.7 13.3 1.0 CB A:ARG361 3.8 26.2 1.0 C A:ARG361 3.8 27.1 1.0 CG1 A:ILE362 4.0 24.1 1.0 CB A:ILE362 4.1 17.4 1.0 CA A:ILE362 4.2 13.6 1.0 CZ A:ARG341 4.3 13.8 1.0 O A:GLY360 4.4 31.0 1.0 CB A:CYS339 4.5 19.3 1.0 NE A:ARG341 4.5 14.8 1.0 CE3 A:TRP440 4.5 22.8 1.0 CB A:TRP440 4.5 17.6 1.0 CD1 A:ILE362 4.6 12.4 1.0 N A:ARG361 4.7 23.0 1.0 CD2 A:TYR411 4.7 11.5 1.0 O A:ILE362 4.9 29.2 1.0 CG A:ARG341 4.9 14.6 1.0 CD2 A:TRP440 4.9 15.8 1.0 C A:GLY360 5.0 24.4 1.0 CG A:TRP440 5.0 23.7 1.0 CE1 A:TYR411 5.0 16.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Anaerobic Ergothioneine Biosynthesis Enzyme From Chlorobium Limicola in Complex with Natural Substrate Trimethyl Histidine. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:59.3 occ:1.00 N A:GLY46 3.4 30.2 1.0 CA A:GLY46 4.0 28.5 1.0 O A:SER47 4.0 45.1 1.0 O A:HOH678 4.3 33.1 1.0 O A:HOH637 4.3 18.3 1.0 N A:SER47 4.3 42.1 1.0 C A:LEU45 4.4 33.3 1.0 C A:GLY46 4.4 35.1 1.0 CA A:LEU45 4.4 16.4 1.0 CD1 A:ILE52 4.4 10.7 1.0 O A:LEU44 4.5 37.9 1.0 O A:GLY77 4.6 25.0 1.0 O A:VAL50 4.6 34.0 1.0 CD2 A:LEU45 4.7 26.3 1.0 CA A:GLY77 4.7 5.3 1.0 O A:LYS76 4.9 33.6 1.0 C A:GLY77 5.0 15.3 1.0

F.Leisinger, R.Burn, M.Meury, P.Lukat, F.P.Seebeck. Structural and Mechanistic Basis For Anaerobic Ergothioneine Biosynthesis. J.Am.Chem.Soc. V. 141 6906 2019.
ISSN: ESSN 1520-5126
PubMed: 30943021
DOI: 10.1021/JACS.8B12596