Iron 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:

Chlorine

(Cl)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Mono-Fe-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:15.9 occ:0.40 OE1 A:GLU126 1.9 20.1 1.0 OE2 A:GLU92 2.0 19.9 1.0 ND1 A:HIS129 2.0 16.6 1.0 OE2 B:GLU53 2.1 17.1 1.0 CD A:GLU92 2.7 25.0 1.0 CD B:GLU53 2.9 17.2 1.0 OE1 A:GLU92 2.9 24.2 1.0 CD A:GLU126 2.9 22.2 1.0 CE1 A:HIS129 3.0 15.1 1.0 OE1 B:GLU53 3.1 17.3 1.0 CG A:HIS129 3.1 15.4 1.0 HE1 A:HIS129 3.1 18.1 1.0 HB2 A:HIS129 3.2 19.0 1.0 HB3 A:HIS129 3.3 19.0 1.0 OE2 A:GLU126 3.4 18.5 1.0 CB A:HIS129 3.4 15.8 1.0 HH B:TYR27 3.5 21.8 1.0 HE2 B:TYR27 3.5 17.4 1.0 HA A:GLU126 3.5 19.1 1.0 O B:HOH369 3.6 20.5 1.0 HG23 B:ILE49 3.9 15.7 1.0 NE2 A:HIS129 4.1 17.0 1.0 CG A:GLU92 4.2 19.2 1.0 CD2 A:HIS129 4.2 16.0 1.0 CG B:GLU53 4.2 14.6 1.0 CG A:GLU126 4.2 16.9 1.0 HG21 B:ILE49 4.2 15.7 1.0 HG22 B:ILE49 4.3 15.7 1.0 OH B:TYR27 4.3 18.1 1.0 CG2 B:ILE49 4.3 13.1 1.0 CE2 B:TYR27 4.3 14.4 1.0 HB3 A:GLU126 4.4 19.4 1.0 HG2 B:GLU53 4.4 17.6 1.0 HG3 A:GLU92 4.4 23.1 1.0 CA A:GLU126 4.4 15.9 1.0 HG3 B:GLU53 4.4 17.6 1.0 HE2 A:PHE133 4.5 21.0 1.0 HG2 A:GLU92 4.5 23.1 1.0 CB A:GLU126 4.6 16.2 1.0 HE1 B:HIS56 4.6 21.2 1.0 HG2 A:GLU126 4.8 20.3 1.0 HG3 A:GLU126 4.8 20.3 1.0 CZ B:TYR27 4.8 15.8 1.0 HE2 A:HIS129 4.9 20.4 1.0 HB1 B:ALA23 4.9 19.3 1.0 CA A:HIS129 5.0 16.5 1.0 HB3 A:GLU92 5.0 20.2 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Mono-Fe-Sulerythrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:25.7 occ:0.67 OE1 B:GLU126 1.9 29.2 1.0 OE2 B:GLU92 2.0 25.9 1.0 OE2 A:GLU53 2.0 24.8 1.0 ND1 B:HIS129 2.0 20.9 1.0 OE1 B:GLU92 2.6 35.4 1.0 CD B:GLU92 2.6 29.2 1.0 CD A:GLU53 2.9 20.9 1.0 CD B:GLU126 3.0 30.2 1.0 CE1 B:HIS129 3.0 22.6 1.0 CG B:HIS129 3.1 22.1 1.0 OE1 A:GLU53 3.1 22.1 1.0 HE1 B:HIS129 3.1 27.1 1.0 HB2 B:HIS129 3.3 28.9 1.0 HB3 B:HIS129 3.3 28.9 1.0 OE2 B:GLU126 3.4 24.8 1.0 HE2 A:TYR27 3.5 24.1 1.0 CB B:HIS129 3.5 24.1 1.0 HH A:TYR27 3.5 28.5 1.0 HA B:GLU126 3.5 34.9 1.0 O B:HOH385 3.7 28.5 1.0 HG23 A:ILE49 3.8 25.3 1.0 CG B:GLU92 4.1 25.5 1.0 NE2 B:HIS129 4.1 22.1 1.0 HG21 A:ILE49 4.1 25.3 1.0 CD2 B:HIS129 4.2 22.2 1.0 CG A:GLU53 4.2 17.3 1.0 CG B:GLU126 4.3 24.7 1.0 HG22 A:ILE49 4.3 25.3 1.0 CG2 A:ILE49 4.3 21.1 1.0 OH A:TYR27 4.3 23.7 1.0 HB3 B:GLU126 4.3 30.1 1.0 CE2 A:TYR27 4.3 20.1 1.0 CA B:GLU126 4.4 29.0 1.0 HG3 A:GLU53 4.4 20.8 1.0 HG2 A:GLU53 4.4 20.8 1.0 HG3 B:GLU92 4.4 30.6 1.0 HG2 B:GLU92 4.4 30.6 1.0 HE2 B:PHE133 4.5 27.7 1.0 CB B:GLU126 4.5 25.1 1.0 HE1 A:HIS56 4.7 26.9 1.0 HG3 B:GLU126 4.8 29.6 1.0 HG2 B:GLU126 4.8 29.6 1.0 CZ A:TYR27 4.8 21.7 1.0 HE2 B:HIS129 4.9 26.6 1.0 HB3 B:GLU92 4.9 29.7 1.0 OE1 B:GLU95 4.9 33.5 1.0 HA B:GLU92 5.0 28.9 1.0 HB1 A:ALA23 5.0 21.9 1.0 CA B:HIS129 5.0 24.3 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