Chlorine in PDB 8qfp: Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic

The structure of Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic, PDB code: 8qfp was solved by C.M.Vasseur, F.P.Seebeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.38 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.654, 59.198, 134.103, 90, 90, 90
R / Rfree (%)	21.2 / 26.5

The structure of Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Manganese	(Mn)	2 atoms

The binding sites of Chlorine atom in the Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic (pdb code 8qfp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic, PDB code: 8qfp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:40.7 occ:1.00 MN A:MN202 2.4 27.2 1.0 O A:HOH311 2.6 38.2 1.0 OH A:TYR149 2.6 36.8 1.0 O A:HOH326 3.0 25.6 1.0 ND1 A:HIS147 3.4 31.6 1.0 NE2 A:HIS134 3.5 37.0 1.0 CZ A:TYR149 3.6 34.5 1.0 CE1 A:HIS134 3.6 32.5 1.0 NE2 A:HIS90 3.8 33.1 1.0 CE1 A:TYR149 3.8 33.1 1.0 CE1 A:HIS147 4.0 31.4 1.0 CZ A:PHE128 4.0 32.3 1.0 CG2 A:VAL97 4.1 28.9 1.0 CD1 A:LEU136 4.1 32.4 1.0 CE2 A:PHE128 4.2 31.5 1.0 CD2 A:HIS90 4.5 29.5 1.0 NE2 A:HIS88 4.5 29.8 1.0 CG A:HIS147 4.6 31.2 1.0 CE1 A:HIS90 4.6 33.1 1.0 CE2 A:TYR149 4.9 34.0 1.0 CD2 A:HIS134 4.9 34.4 1.0 ND1 A:HIS134 4.9 33.9 1.0 CB A:HIS147 5.0 25.1 1.0

Chlorine binding site 2 out of 2 in the Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ergothioneine Dioxygenase From Thermocatellispora Tengchongensis in Complex with Manganese and in Presence of Catalase Anaerobic within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:46.8 occ:1.00 MN B:MN202 2.4 30.9 1.0 O B:HOH336 2.6 34.0 1.0 O B:HOH332 3.0 36.9 1.0 OH B:TYR149 3.1 30.1 1.0 NE2 B:HIS134 3.2 43.2 1.0 NE2 B:HIS90 3.6 34.2 1.0 ND1 B:HIS147 3.6 30.8 1.0 CE1 B:HIS134 3.8 42.9 1.0 CE1 B:TYR149 3.9 28.4 1.0 CZ B:TYR149 3.9 30.3 1.0 CZ B:PHE128 3.9 28.4 1.0 CE1 B:HIS147 4.0 32.2 1.0 CD1 B:LEU136 4.1 32.7 1.0 CG2 B:VAL97 4.1 29.8 1.0 CD2 B:HIS134 4.3 32.6 1.0 CE2 B:PHE128 4.4 26.3 1.0 CE1 B:HIS90 4.4 34.7 1.0 CD2 B:HIS90 4.5 28.2 1.0 NE2 B:HIS88 4.5 39.4 1.0 O B:HOH340 4.5 44.3 1.0 CG B:LEU136 4.8 39.6 1.0 CG B:HIS147 4.9 29.7 1.0

E.Nalivaiko, C.M.Vasseur, F.P.Seebeck. Enzyme-Catalyzed Oxidative Degradation of Ergothioneine. Angew.Chem.Int.Ed.Engl. 18445 2023.
ISSN: ESSN 1521-3773
PubMed: 38095354
DOI: 10.1002/ANIE.202318445