Chlorine in PDB 7o8d: Dife-Sulerythrin Oxidised By H2O2

The structure of Dife-Sulerythrin Oxidised By H2O2, PDB code: 7o8d was solved by J.-H.Jeoung, H.Dobbek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.96 / 1.12
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	71.971, 71.971, 99.814, 90, 90, 120
R / Rfree (%)	13.7 / 16.9

The structure of Dife-Sulerythrin Oxidised By H2O2 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Dife-Sulerythrin Oxidised By H2O2 (pdb code 7o8d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Dife-Sulerythrin Oxidised By H2O2, PDB code: 7o8d:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Dife-Sulerythrin Oxidised By H2O2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dife-Sulerythrin Oxidised By H2O2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:20.8 occ:1.00 OE1 A:GLU41 2.2 14.6 0.3 N A:GLU41 3.2 11.0 0.7 N A:GLU41 3.2 10.8 0.3 CD A:GLU41 3.2 14.7 0.3 CA A:TYR39 3.2 11.3 1.0 C A:TYR39 3.3 11.0 1.0 CB A:GLU41 3.4 11.8 0.3 N A:PRO40 3.5 11.2 1.0 CB A:TYR39 3.6 11.7 1.0 CB A:GLU41 3.6 13.6 0.7 N A:ILE42 3.6 11.7 1.0 NE2 B:GLN139 3.7 27.0 0.6 CA A:GLU41 3.7 11.1 0.3 O A:TYR39 3.8 11.3 1.0 CA A:GLU41 3.8 12.5 0.7 CG A:GLU41 3.8 13.5 0.3 CD A:PRO40 3.8 12.1 1.0 CD1 A:TYR39 3.9 14.6 1.0 OE2 A:GLU41 4.1 18.5 0.3 CG1 A:ILE42 4.2 14.3 1.0 C A:PRO40 4.2 10.5 1.0 C A:GLU41 4.2 11.8 0.7 C A:GLU41 4.2 11.0 0.3 CG A:TYR39 4.2 12.1 1.0 CG A:GLU41 4.2 18.2 0.7 CA A:PRO40 4.4 11.4 1.0 CG A:PRO40 4.5 11.8 1.0 CB A:ILE42 4.6 12.0 1.0 CD1 A:ILE42 4.6 16.6 1.0 N A:TYR39 4.6 11.0 1.0 O A:GLY38 4.7 15.1 1.0 CA A:ILE42 4.7 10.5 1.0 CD B:GLN139 4.7 26.7 0.6 OE1 B:GLN139 4.9 29.4 0.6

Chlorine binding site 2 out of 2 in the Dife-Sulerythrin Oxidised By H2O2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dife-Sulerythrin Oxidised By H2O2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:12.5 occ:1.00 O A:HOH302 3.1 44.5 1.0 N B:GLU41 3.2 8.3 1.0 C B:TYR39 3.3 8.7 1.0 CA B:TYR39 3.3 9.0 1.0 CB B:GLU41 3.5 11.4 1.0 N B:PRO40 3.5 8.8 1.0 N B:ILE42 3.6 9.8 1.0 CB B:TYR39 3.6 9.8 1.0 CA B:GLU41 3.7 9.1 1.0 CD B:PRO40 3.8 10.1 1.0 O B:TYR39 3.8 9.2 1.0 CG B:GLU41 3.9 15.5 1.0 CD1 B:TYR39 3.9 12.3 1.0 CG1 B:ILE42 4.1 10.9 1.0 C B:GLU41 4.1 9.8 1.0 C B:PRO40 4.2 8.1 1.0 CG B:TYR39 4.3 10.4 1.0 CA B:PRO40 4.4 9.1 1.0 CG B:PRO40 4.4 10.3 1.0 NE2 A:GLN139 4.5 31.0 0.5 CB B:ILE42 4.5 9.9 1.0 CD1 B:ILE42 4.6 13.1 1.0 N B:TYR39 4.7 9.0 1.0 CA B:ILE42 4.7 8.6 1.0 O B:GLY38 4.8 13.0 1.0 CD B:GLU41 4.8 20.6 1.0 OE1 B:GLU41 4.8 24.0 1.0

J.H.Jeoung, S.Runger, M.Haumann, B.Neumann, F.Klemke, V.Davis, A.Fischer, H.Dau, U.Wollenberger, H.Dobbek. Bimetallic Mn, Fe, Co, and Ni Sites in A Four-Helix Bundle Protein: Metal Binding, Structure, and Peroxide Activation. Inorg.Chem. 2021.
ISSN: ISSN 0020-1669
PubMed: 34757735
DOI: 10.1021/ACS.INORGCHEM.1C01919