Chlorine in PDB 7o9e: Dini-Sulerythrin

The structure of Dini-Sulerythrin, PDB code: 7o9e 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)	38.93 / 1.25
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	72.831, 72.831, 98.976, 90, 90, 120
R / Rfree (%)	12.5 / 15.4

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

Nickel

(Ni)

5 atoms

The binding sites of Chlorine atom in the Dini-Sulerythrin (pdb code 7o9e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Dini-Sulerythrin, PDB code: 7o9e:
Jump to Chlorine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dini-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:27.2 occ:1.00 N A:GLU41 3.1 12.7 1.0 CA A:TYR39 3.3 14.8 1.0 C A:TYR39 3.3 13.3 1.0 CB A:GLU41 3.4 18.3 1.0 NE2 B:GLN139 3.5 32.0 1.0 N A:PRO40 3.5 12.4 1.0 N A:ILE42 3.6 13.3 1.0 CB A:TYR39 3.7 13.8 1.0 CA A:GLU41 3.7 15.1 1.0 O A:TYR39 3.8 12.8 1.0 CG A:GLU41 3.9 26.8 1.0 CD A:PRO40 3.9 15.4 1.0 CD1 A:TYR39 4.0 18.8 1.0 C A:GLU41 4.1 12.7 1.0 CG1 A:ILE42 4.2 16.0 1.0 C A:PRO40 4.2 13.6 1.0 CG A:TYR39 4.3 14.4 1.0 CA A:PRO40 4.4 12.2 1.0 CG A:PRO40 4.5 14.1 1.0 CB A:ILE42 4.6 14.3 1.0 N A:TYR39 4.6 13.2 1.0 CD B:GLN139 4.7 40.3 1.0 CD1 A:ILE42 4.7 16.8 1.0 CA A:ILE42 4.7 12.8 1.0 O A:GLY38 4.7 18.1 1.0 OE1 B:GLN139 5.0 49.0 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dini-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:16.9 occ:1.00 O A:HOH380 3.2 32.8 1.0 N B:GLU41 3.2 9.6 1.0 CA B:TYR39 3.3 9.5 1.0 C B:TYR39 3.3 8.9 1.0 CB B:GLU41 3.5 11.8 1.0 N B:PRO40 3.6 9.5 1.0 N B:ILE42 3.6 9.0 1.0 CB B:TYR39 3.6 10.5 1.0 CA B:GLU41 3.7 10.1 1.0 O B:TYR39 3.8 9.2 1.0 CD B:PRO40 3.8 10.7 1.0 CG B:GLU41 3.9 15.5 1.0 CD1 B:TYR39 3.9 14.1 1.0 CG1 B:ILE42 4.1 11.7 1.0 C B:GLU41 4.1 9.2 1.0 C B:PRO40 4.2 9.7 1.0 CG B:TYR39 4.3 11.3 1.0 CA B:PRO40 4.4 9.6 1.0 CG B:PRO40 4.5 10.1 1.0 CB B:ILE42 4.6 10.1 1.0 CD1 B:ILE42 4.6 12.5 1.0 OE1 A:GLN139 4.6 26.9 0.5 CA B:ILE42 4.7 9.5 1.0 N B:TYR39 4.7 9.1 1.0 O B:GLY38 4.7 13.2 1.0 CD B:GLU41 4.8 27.3 1.0 OE2 B:GLU41 4.8 35.5 1.0 NE2 A:GLN139 4.8 24.8 0.5

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