Chlorine in PDB 7o90: Mono-Fe-Sulerythrin

The structure of Mono-Fe-Sulerythrin, PDB code: 7o90 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)	49.16 / 1.49
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	72.877, 72.877, 98.322, 90, 90, 120
R / Rfree (%)	15 / 17.8

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

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Mono-Fe-Sulerythrin (pdb code 7o90). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Mono-Fe-Sulerythrin, PDB code: 7o90:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Mono-Fe-Sulerythrin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mono-Fe-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:34.8 occ:1.00 H A:GLU41 2.5 28.3 1.0 HE22 B:GLN139 2.6 67.0 1.0 HB2 A:GLU41 2.8 36.0 1.0 HA A:TYR39 2.8 29.1 1.0 H A:ILE42 2.8 30.6 1.0 N A:GLU41 3.2 23.6 1.0 HB3 A:TYR39 3.2 30.2 1.0 HG13 A:ILE42 3.2 34.2 1.0 HD1 A:TYR39 3.3 35.3 1.0 HD2 A:PRO40 3.3 30.9 1.0 NE2 B:GLN139 3.4 55.8 1.0 CA A:TYR39 3.4 24.2 1.0 C A:TYR39 3.4 24.0 1.0 CB A:GLU41 3.5 29.9 1.0 HG2 A:GLU41 3.5 51.6 1.0 HE21 B:GLN139 3.5 67.0 1.0 N A:PRO40 3.6 24.5 1.0 N A:ILE42 3.6 25.5 1.0 HG3 A:GLU41 3.7 51.6 1.0 CA A:GLU41 3.8 29.8 1.0 CB A:TYR39 3.8 25.2 1.0 CG A:GLU41 3.8 43.0 1.0 CD A:PRO40 3.9 25.7 1.0 O A:TYR39 3.9 21.5 1.0 HG2 A:PRO40 4.0 28.9 1.0 CD1 A:TYR39 4.1 29.4 1.0 CG1 A:ILE42 4.1 28.4 1.0 C A:GLU41 4.2 23.5 1.0 C A:PRO40 4.2 21.9 1.0 HB A:ILE42 4.2 30.8 1.0 HB3 A:GLU41 4.3 36.0 1.0 HD12 A:ILE42 4.4 38.0 1.0 CG A:TYR39 4.4 28.5 1.0 CA A:PRO40 4.5 22.4 1.0 CG A:PRO40 4.5 24.2 1.0 CD B:GLN139 4.5 49.5 1.0 CB A:ILE42 4.6 25.7 1.0 HB2 A:TYR39 4.6 30.2 1.0 HA A:GLU41 4.7 35.8 1.0 CD1 A:ILE42 4.7 31.6 1.0 HD11 A:ILE42 4.7 38.0 1.0 HD3 A:PRO40 4.7 30.9 1.0 CA A:ILE42 4.7 22.1 1.0 N A:TYR39 4.8 24.4 1.0 O A:GLY38 4.8 29.4 1.0 HG12 A:ILE42 4.8 34.2 1.0 OE1 B:GLN139 4.8 55.2 1.0

Chlorine binding site 2 out of 2 in the Mono-Fe-Sulerythrin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mono-Fe-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:22.0 occ:1.00 H B:GLU41 2.5 18.2 1.0 HB2 B:GLU41 2.6 24.7 0.6 HA B:TYR39 2.8 18.8 1.0 H B:ILE42 2.8 18.8 1.0 HE22 A:GLN139 2.8 48.0 1.0 HB2 B:GLU41 2.9 24.7 0.4 HG3 B:GLU41 3.0 33.7 0.4 HB3 B:TYR39 3.1 22.6 1.0 N B:GLU41 3.2 15.2 1.0 HG13 B:ILE42 3.3 23.8 1.0 HD1 B:TYR39 3.3 25.6 1.0 HD2 B:PRO40 3.3 19.4 1.0 CA B:TYR39 3.4 15.6 1.0 C B:TYR39 3.4 15.2 1.0 CB B:GLU41 3.5 20.6 0.6 CB B:GLU41 3.5 20.6 0.4 NE2 A:GLN139 3.6 40.0 1.0 N B:ILE42 3.6 15.6 1.0 N B:PRO40 3.6 15.3 1.0 CG B:GLU41 3.7 28.1 0.4 CB B:TYR39 3.7 18.8 1.0 CA B:GLU41 3.8 17.0 0.6 CA B:GLU41 3.8 17.1 0.4 HG2 B:GLU41 3.8 33.4 0.6 HE21 A:GLN139 3.8 48.0 1.0 O B:TYR39 3.9 14.8 1.0 CD B:PRO40 3.9 16.2 1.0 CG B:GLU41 4.0 27.8 0.6 HG3 B:GLU41 4.0 33.4 0.6 CD1 B:TYR39 4.1 21.3 1.0 HG2 B:PRO40 4.1 20.4 1.0 CG1 B:ILE42 4.1 19.8 1.0 HG2 B:GLU41 4.2 33.7 0.4 HB B:ILE42 4.2 20.8 1.0 C B:GLU41 4.2 16.6 1.0 HB3 B:GLU41 4.2 24.7 0.6 C B:PRO40 4.2 15.8 1.0 HD12 B:ILE42 4.3 25.1 1.0 HB3 B:GLU41 4.4 24.7 0.4 CG B:TYR39 4.4 17.3 1.0 CA B:PRO40 4.5 14.1 1.0 HB2 B:TYR39 4.5 22.6 1.0 CB B:ILE42 4.6 17.3 1.0 CG B:PRO40 4.6 17.0 1.0 HD11 B:ILE42 4.6 25.1 1.0 CD1 B:ILE42 4.6 20.9 1.0 HA B:GLU41 4.7 20.6 1.0 CA B:ILE42 4.7 16.9 1.0 CD A:GLN139 4.7 37.9 1.0 HD3 B:PRO40 4.7 19.4 1.0 N B:TYR39 4.8 16.4 1.0 O B:GLY38 4.8 20.9 1.0 CD B:GLU41 4.8 31.7 0.4 HG12 B:ILE42 4.9 23.8 1.0 OE1 A:GLN139 4.9 39.4 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