Chlorine in PDB 7o91: Dimn-Sulerythrin

The structure of Dimn-Sulerythrin, PDB code: 7o91 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)	43.74 / 1.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.62, 87.48, 59.757, 90, 115.04, 90
R / Rfree (%)	13.6 / 16.4

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

Manganese

(Mn)

6 atoms

The binding sites of Chlorine atom in the Dimn-Sulerythrin (pdb code 7o91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Dimn-Sulerythrin, PDB code: 7o91:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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:Cl204 b:15.1 occ:1.00 N A:GLU41 3.2 9.8 1.0 O A:HOH493 3.2 49.3 1.0 CA A:TYR39 3.3 8.9 1.0 C A:TYR39 3.3 9.0 1.0 CB A:GLU41 3.5 14.3 1.0 N A:PRO40 3.5 9.4 1.0 N A:ILE42 3.6 8.6 1.0 CB A:TYR39 3.7 9.3 1.0 CA A:GLU41 3.7 10.6 1.0 CD A:PRO40 3.8 9.8 1.0 O A:TYR39 3.8 9.5 1.0 CG A:GLU41 3.9 19.2 1.0 CD1 A:TYR39 4.0 13.0 1.0 C A:PRO40 4.1 9.4 1.0 CG1 A:ILE42 4.1 12.2 1.0 C A:GLU41 4.2 8.8 1.0 CG A:TYR39 4.3 9.6 1.0 CG A:PRO40 4.3 10.3 1.0 CA A:PRO40 4.4 9.0 1.0 CD A:GLU41 4.5 30.0 1.0 CB A:ILE42 4.6 10.7 1.0 CD1 A:ILE42 4.6 12.3 1.0 N A:TYR39 4.7 8.8 1.0 O A:GLY38 4.7 13.8 1.0 CA A:ILE42 4.7 8.8 1.0 OE1 A:GLU41 4.8 26.0 1.0

Chlorine binding site 2 out of 3 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:Cl202 b:21.1 occ:1.00 N B:GLU41 3.1 10.3 1.0 CB B:GLU41 3.3 12.2 0.5 CA B:TYR39 3.3 10.2 1.0 C B:TYR39 3.3 9.8 1.0 N B:PRO40 3.5 9.4 1.0 CB B:GLU41 3.6 13.1 0.5 N B:ILE42 3.6 10.2 1.0 CB B:TYR39 3.7 10.8 1.0 CA B:GLU41 3.7 11.4 0.5 CA B:GLU41 3.8 11.8 0.5 O B:TYR39 3.8 10.6 1.0 CG B:GLU41 3.9 14.0 0.5 CD B:PRO40 3.9 9.7 1.0 CD1 B:TYR39 3.9 15.3 1.0 CG1 B:ILE42 4.1 13.5 1.0 C B:PRO40 4.2 10.1 1.0 C B:GLU41 4.2 10.0 1.0 CG B:TYR39 4.3 11.8 1.0 CA B:PRO40 4.4 9.3 1.0 CG B:PRO40 4.5 11.5 1.0 CG B:GLU41 4.5 17.3 0.5 OE1 B:GLU41 4.6 27.1 0.5 N B:TYR39 4.6 10.1 1.0 CD1 B:ILE42 4.6 14.3 1.0 CB B:ILE42 4.7 10.6 1.0 O B:GLY38 4.7 13.9 1.0 CA B:ILE42 4.8 10.0 1.0

Chlorine binding site 3 out of 3 in the Dimn-Sulerythrin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Dimn-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:27.2 occ:1.00 OE2 C:GLU41 2.3 22.6 1.0 OE1 B:GLN139 2.9 18.6 1.0 N C:GLU41 3.2 9.6 1.0 C C:TYR39 3.2 8.9 1.0 CA C:TYR39 3.2 9.9 1.0 N C:ILE42 3.3 8.8 1.0 CD C:GLU41 3.3 27.8 1.0 CB C:GLU41 3.4 11.3 1.0 CB C:TYR39 3.5 10.3 1.0 O C:TYR39 3.6 9.7 1.0 N C:PRO40 3.6 8.9 1.0 O C:HOH302 3.7 23.6 1.0 CA C:GLU41 3.7 10.1 1.0 O B:HOH395 3.8 30.8 1.0 CG1 C:ILE42 3.8 11.9 1.0 CD1 C:TYR39 3.8 14.9 1.0 CG C:GLU41 3.9 20.6 1.0 C C:GLU41 4.0 8.4 1.0 CD B:GLN139 4.0 16.2 1.0 CG C:TYR39 4.1 11.0 1.0 CB C:ILE42 4.1 9.8 1.0 CD C:PRO40 4.2 10.0 1.0 C C:PRO40 4.2 8.7 1.0 CD1 C:ILE42 4.2 13.3 1.0 OE1 C:GLU41 4.3 44.5 1.0 CA C:ILE42 4.3 9.2 1.0 NE2 B:GLN139 4.4 19.2 1.0 CA C:PRO40 4.5 9.3 1.0 N C:TYR39 4.6 9.2 1.0 CG C:PRO40 4.8 10.3 1.0 O C:GLY38 4.9 11.8 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