Chlorine in PDB 7o93: Dimn-Sulerythrin

The structure of Dimn-Sulerythrin, PDB code: 7o93 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 / 1.17
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	72.611, 72.611, 99.272, 90, 90, 120
R / Rfree (%)	12.5 / 14.4

The structure of Dimn-Sulerythrin also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Chlorine atom in the Dimn-Sulerythrin (pdb code 7o93). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Dimn-Sulerythrin, PDB code: 7o93:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Dimn-Sulerythrin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dimn-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:31.0 occ:1.00 O A:HOH442 2.7 30.2 1.0 CA A:TYR39 3.1 14.2 1.0 N A:GLU41 3.2 13.6 1.0 C A:TYR39 3.2 14.0 1.0 O A:HOH360 3.2 21.5 1.0 CB A:GLU41 3.4 16.4 1.0 CB A:TYR39 3.5 15.3 1.0 N A:ILE42 3.5 14.6 1.0 N A:PRO40 3.5 13.8 1.0 O A:TYR39 3.6 14.1 1.0 CA A:GLU41 3.7 15.1 1.0 CD1 A:TYR39 3.8 18.5 1.0 CG1 A:ILE42 3.9 16.0 1.0 CD A:PRO40 3.9 14.7 1.0 CG A:GLU41 3.9 20.6 1.0 C A:GLU41 4.1 14.1 1.0 CG A:TYR39 4.1 15.8 1.0 C A:PRO40 4.1 13.9 1.0 O A:HOH472 4.2 33.2 1.0 OE2 A:GLU41 4.3 29.0 1.0 CD A:GLU41 4.4 25.0 1.0 CA A:PRO40 4.4 13.8 1.0 CB A:ILE42 4.4 15.2 1.0 CD1 A:ILE42 4.5 17.6 1.0 N A:TYR39 4.5 13.9 1.0 CA A:ILE42 4.5 14.3 1.0 CG A:PRO40 4.6 14.6 1.0 O A:GLY38 4.7 16.3 1.0 CE1 A:TYR39 5.0 20.4 1.0

Chlorine binding site 2 out of 2 in the Dimn-Sulerythrin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dimn-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:29.6 occ:1.00 O B:HOH399 2.8 24.5 1.0 N B:GLU41 3.0 9.5 1.0 C B:TYR39 3.2 9.2 1.0 CA B:TYR39 3.2 9.1 1.0 CB B:GLU41 3.4 10.6 1.0 N B:PRO40 3.4 9.1 1.0 CA B:GLU41 3.7 9.5 1.0 CB B:TYR39 3.7 9.8 1.0 CD B:PRO40 3.7 9.7 1.0 N B:ILE42 3.7 8.7 1.0 CG B:GLU41 3.7 13.0 1.0 O B:TYR39 3.8 9.2 1.0 CD1 B:TYR39 4.0 12.5 1.0 C B:PRO40 4.0 9.2 1.0 OE1 B:GLU41 4.0 20.3 1.0 CD B:GLU41 4.1 16.6 1.0 C B:GLU41 4.2 8.9 1.0 CG B:PRO40 4.2 9.9 1.0 CA B:PRO40 4.3 9.1 1.0 CG1 B:ILE42 4.3 11.3 1.0 CG B:TYR39 4.4 10.4 1.0 N B:TYR39 4.6 9.4 1.0 O B:GLY38 4.6 11.2 1.0 CB B:ILE42 4.8 9.8 1.0 CD1 B:ILE42 4.8 13.4 1.0 CA B:ILE42 4.9 9.1 1.0 OE2 B:GLU41 4.9 18.4 1.0 CB B:PRO40 5.0 9.9 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