Iron in PDB 7ppu: Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose

The structure of Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose, PDB code: 7ppu was solved by F.Lennartz, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.53 / 1.34
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	72.02, 72.02, 97.997, 90, 90, 120
R / Rfree (%)	18.5 / 21.5

The structure of Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose (pdb code 7ppu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose, PDB code: 7ppu:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:17.2 occ:0.88 O B:OH401 1.9 15.4 1.0 OE2 A:GLU92 2.0 17.7 1.0 O A:HOH330 2.1 21.9 1.0 OE2 A:GLU126 2.1 11.4 1.0 OE2 B:GLU53 2.2 13.7 1.0 OE1 A:GLU95 2.3 17.4 1.0 HO B:OH401 2.4 18.4 1.0 CD A:GLU92 2.7 16.7 1.0 OE1 A:GLU92 2.8 16.4 1.0 CD A:GLU126 2.9 16.7 1.0 CD B:GLU53 3.1 13.2 1.0 HD1 A:HIS129 3.2 12.9 1.0 CD A:GLU95 3.3 17.1 1.0 FE B:FE404 3.4 12.6 0.9 OE1 B:GLU53 3.4 12.3 1.0 OE1 A:GLU126 3.4 16.2 1.0 HH B:TYR27 3.5 17.7 1.0 OE2 A:GLU95 3.6 17.1 1.0 HG3 A:GLU126 4.0 13.9 1.0 CG A:GLU126 4.0 11.7 1.0 HE2 B:TYR27 4.0 15.2 1.0 HA A:GLU92 4.1 19.2 1.0 ND1 A:HIS129 4.1 10.8 1.0 HB3 A:GLU126 4.1 14.2 1.0 CG A:GLU92 4.2 15.9 1.0 OH B:TYR27 4.3 14.8 1.0 HB1 B:ALA23 4.3 12.8 1.0 HA A:GLU126 4.4 13.3 1.0 HB2 B:ALA23 4.4 12.8 1.0 OE2 B:GLU20 4.5 11.2 1.0 CG B:GLU53 4.5 12.2 1.0 HG2 A:GLU92 4.5 19.1 1.0 HG3 B:GLU53 4.5 14.7 1.0 CB A:GLU126 4.5 11.8 1.0 HB2 A:GLU95 4.6 19.9 1.0 CG A:GLU95 4.7 16.9 1.0 OE1 B:GLU20 4.7 12.2 1.0 CB B:ALA23 4.7 10.7 1.0 HB2 A:HIS129 4.7 13.1 1.0 HG3 A:GLU92 4.7 19.1 1.0 HB3 B:ALA23 4.8 12.8 1.0 HB3 A:GLU92 4.8 18.7 1.0 HE1 A:HIS129 4.8 14.7 1.0 CE2 B:TYR27 4.8 12.7 1.0 HG2 A:GLU126 4.8 13.9 1.0 CB A:GLU92 4.9 15.6 1.0 CA A:GLU92 4.9 16.0 1.0 CE1 A:HIS129 4.9 12.2 1.0 HB3 A:GLU95 4.9 19.9 1.0 CD B:GLU20 4.9 11.5 1.0 HE2 A:TYR100 4.9 18.4 1.0 HB3 A:HIS129 4.9 13.1 1.0 CB A:GLU95 5.0 16.6 1.0

Iron binding site 2 out of 4 in the Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe203 b:14.5 occ:1.00 OE1 B:GLU126 2.0 14.4 1.0 OE1 A:GLU53 2.0 14.9 1.0 O A:OH204 2.1 28.6 1.0 OE1 A:GLU20 2.1 14.1 1.0 OE2 A:GLU20 2.2 12.7 1.0 ND1 A:HIS56 2.2 12.7 1.0 CD A:GLU20 2.5 13.2 1.0 HO A:OH204 2.9 34.3 1.0 CD B:GLU126 3.0 15.5 1.0 CD A:GLU53 3.0 15.4 1.0 CE1 A:HIS56 3.1 13.4 1.0 HE1 A:HIS56 3.1 16.1 1.0 OE2 B:GLU126 3.3 15.6 1.0 CG A:HIS56 3.3 12.2 1.0 HA A:GLU53 3.3 16.4 1.0 FE B:FE403 3.3 19.1 0.9 HB2 A:HIS56 3.4 13.7 1.0 OE2 A:GLU53 3.4 16.5 1.0 HB3 A:HIS56 3.7 13.7 1.0 CB A:HIS56 3.7 11.5 1.0 HH B:TYR100 3.8 16.4 1.0 HE2 B:TYR100 3.9 17.3 1.0 CG A:GLU20 4.0 13.4 1.0 HB3 A:GLU53 4.1 16.1 1.0 HE1 B:HIS129 4.1 16.4 1.0 CA A:GLU53 4.2 13.7 1.0 CG A:GLU53 4.2 14.2 1.0 NE2 A:HIS56 4.2 13.5 1.0 CG B:GLU126 4.3 15.1 1.0 CD2 A:HIS56 4.4 12.8 1.0 HG3 A:GLU20 4.4 16.1 1.0 CB A:GLU53 4.4 13.5 1.0 HG B:LEU122 4.4 17.3 1.0 HG2 A:GLU20 4.4 16.1 1.0 OE1 B:GLU95 4.4 17.7 1.0 HG3 B:GLU126 4.4 18.1 1.0 HG2 B:GLU126 4.5 18.1 1.0 HA A:GLU20 4.5 15.5 1.0 OH B:TYR100 4.6 13.7 1.0 HB3 A:GLU20 4.6 15.3 1.0 CE2 B:TYR100 4.7 14.4 1.0 HG2 A:GLU53 4.8 17.0 1.0 CE1 B:HIS129 4.8 13.7 1.0 HG3 A:GLU53 4.8 17.0 1.0 O B:HOH511 4.8 30.9 1.0 CB A:GLU20 4.8 12.8 1.0 N A:GLU53 4.8 13.4 1.0 HD23 B:LEU122 4.8 16.9 1.0 O A:GLY52 4.9 12.6 1.0 ND1 B:HIS129 4.9 12.9 1.0 HE2 A:HIS56 5.0 16.1 1.0

Iron binding site 3 out of 4 in the Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe403 b:19.1 occ:0.91 O A:OH204 1.9 28.6 1.0 OE1 B:GLU92 1.9 19.6 1.0 OE2 B:GLU126 2.1 15.6 1.0 O B:HOH511 2.1 30.9 1.0 OE2 A:GLU53 2.2 16.5 1.0 HO A:OH204 2.2 34.3 1.0 OE1 B:GLU95 2.2 17.7 1.0 CD B:GLU92 2.8 19.0 1.0 CD B:GLU126 2.9 15.5 1.0 OE2 B:GLU92 3.0 19.0 1.0 CD A:GLU53 3.1 15.4 1.0 CD B:GLU95 3.2 18.4 1.0 FE A:FE203 3.3 14.5 1.0 OE1 B:GLU126 3.4 14.4 1.0 OE1 A:GLU53 3.4 14.9 1.0 OE2 B:GLU95 3.5 18.7 1.0 HA B:GLU92 3.9 22.5 1.0 HG3 B:GLU126 4.0 18.1 1.0 CG B:GLU126 4.0 15.1 1.0 HB3 B:GLU126 4.0 19.2 1.0 ND1 B:HIS129 4.1 12.9 1.0 CG B:GLU92 4.2 18.3 1.0 HE2 A:TYR27 4.2 17.3 1.0 HB1 A:ALA23 4.3 15.0 1.0 OH A:TYR27 4.3 16.7 1.0 HA B:GLU126 4.3 19.9 1.0 HB2 A:ALA23 4.4 15.0 1.0 CG A:GLU53 4.4 14.2 1.0 HG3 A:GLU53 4.5 17.0 1.0 CB B:GLU126 4.5 16.0 1.0 HG2 B:GLU92 4.5 21.9 1.0 OE2 A:GLU20 4.5 12.7 1.0 HB2 B:GLU95 4.5 22.1 1.0 CG B:GLU95 4.6 18.7 1.0 OE1 A:GLU20 4.6 14.1 1.0 CB A:ALA23 4.7 12.5 1.0 CA B:GLU92 4.7 18.8 1.0 HB3 B:GLU92 4.7 22.3 1.0 HE1 B:HIS129 4.8 16.4 1.0 HB3 A:ALA23 4.8 15.0 1.0 HG2 B:GLU126 4.8 18.1 1.0 CB B:GLU92 4.8 18.6 1.0 HG3 B:GLU92 4.8 21.9 1.0 HB2 B:HIS129 4.8 17.3 1.0 HH A:TYR27 4.8 20.0 1.0 HB3 B:GLU95 4.9 22.1 1.0 CE1 B:HIS129 4.9 13.7 1.0 CD A:GLU20 4.9 13.2 1.0 CB B:GLU95 4.9 18.5 1.0 CE2 A:TYR27 4.9 14.4 1.0 HE2 B:TYR100 4.9 17.3 1.0 CA B:GLU126 5.0 16.6 1.0 HG2 A:GLU53 5.0 17.0 1.0

Iron binding site 4 out of 4 in the Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Dife-Sulerythrin at 0.57 Mgy Total Absorbed Dose within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe404 b:12.6 occ:0.91 OE1 A:GLU126 2.0 16.2 1.0 OE1 B:GLU53 2.1 12.3 1.0 O B:OH401 2.1 15.4 1.0 OE2 B:GLU20 2.1 11.2 1.0 OE1 B:GLU20 2.2 12.2 1.0 ND1 B:HIS56 2.2 10.4 1.0 CD B:GLU20 2.5 11.5 1.0 HO B:OH401 2.5 18.4 1.0 CD A:GLU126 3.0 16.7 1.0 CD B:GLU53 3.0 13.2 1.0 CE1 B:HIS56 3.1 10.5 1.0 HE1 B:HIS56 3.2 12.6 1.0 CG B:HIS56 3.3 10.8 1.0 OE2 A:GLU126 3.3 11.4 1.0 HA B:GLU53 3.3 14.5 1.0 FE A:FE202 3.4 17.2 0.9 HB2 B:HIS56 3.4 12.8 1.0 OE2 B:GLU53 3.4 13.7 1.0 HB3 B:HIS56 3.6 12.8 1.0 CB B:HIS56 3.7 10.7 1.0 HH A:TYR100 3.8 18.5 1.0 HE2 A:TYR100 4.0 18.4 1.0 CG B:GLU20 4.0 12.3 1.0 HE1 A:HIS129 4.0 14.7 1.0 HB3 B:GLU53 4.2 14.5 1.0 HD1 A:HIS129 4.2 12.9 1.0 CA B:GLU53 4.2 12.1 1.0 CG B:GLU53 4.3 12.2 1.0 CG A:GLU126 4.3 11.7 1.0 NE2 B:HIS56 4.3 10.6 1.0 HG A:LEU122 4.4 12.8 1.0 HG3 B:GLU20 4.4 14.8 1.0 HG2 B:GLU20 4.4 14.8 1.0 CD2 B:HIS56 4.4 10.9 1.0 HG3 A:GLU126 4.4 13.9 1.0 CB B:GLU53 4.4 12.1 1.0 HG2 A:GLU126 4.5 13.9 1.0 HA B:GLU20 4.5 14.7 1.0 OE1 A:GLU95 4.6 17.4 1.0 HB3 B:GLU20 4.6 14.3 1.0 CE1 A:HIS129 4.6 12.2 1.0 OH A:TYR100 4.7 15.4 1.0 ND1 A:HIS129 4.7 10.8 1.0 CE2 A:TYR100 4.7 15.3 1.0 HD23 A:LEU122 4.8 15.2 1.0 HG2 B:GLU53 4.8 14.7 1.0 O A:HOH330 4.8 21.9 1.0 CB B:GLU20 4.8 12.0 1.0 HG3 B:GLU53 4.9 14.7 1.0 N B:GLU53 4.9 11.6 1.0 O B:GLY52 4.9 10.6 1.0

F.Lennartz, J.H.Jeoung, S.Ruenger, H.Dobbek, M.S.Weiss. Determining the Oxidation State of Elements By X-Ray Crystallography. Acta Crystallogr D Struct V. 78 238 2022BIOL.
ISSN: ISSN 2059-7983
PubMed: 35102889
DOI: 10.1107/S2059798321013048