Iron in PDB 36ez: Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase

All present enzymatic activity of Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase:
1.9.3.1;

The structure of Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase, PDB code: 36ez was solved by I.Ishigami, D.L.Rousseau, S.-R.Yeh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	178.316, 185.058, 208.477, 90, 90, 90
R / Rfree (%)	18.7 / 24.2

The structure of Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Sodium	(Na)	2 atoms
Zinc	(Zn)	2 atoms
Copper	(Cu)	6 atoms

The binding sites of Iron atom in the Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase (pdb code 36ez). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase, PDB code: 36ez:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe606 b:28.7 occ:1.00 FE A:HEA606 0.0 28.7 1.0 N A:SCN614 1.8 26.0 0.5 NE2 A:HIS376 2.0 32.9 1.0 NA A:HEA606 2.0 28.3 1.0 ND A:HEA606 2.1 27.3 1.0 NB A:HEA606 2.1 26.8 1.0 NC A:HEA606 2.1 29.7 1.0 C A:SCN614 2.3 27.2 0.5 CD2 A:HIS376 3.0 33.2 1.0 CE1 A:HIS376 3.1 35.4 1.0 C4D A:HEA606 3.1 28.1 1.0 C1B A:HEA606 3.1 27.1 1.0 C1D A:HEA606 3.1 27.7 1.0 C4B A:HEA606 3.1 30.2 1.0 C4A A:HEA606 3.1 27.2 1.0 C4C A:HEA606 3.1 30.5 1.0 C1C A:HEA606 3.1 29.5 1.0 C1A A:HEA606 3.1 26.5 1.0 S A:SCN614 3.4 34.5 0.5 CHC A:HEA606 3.5 29.3 1.0 CHB A:HEA606 3.5 27.5 1.0 CHD A:HEA606 3.5 30.9 1.0 CHA A:HEA606 3.5 27.1 1.0 ND1 A:HIS376 4.2 33.3 1.0 CG A:HIS376 4.2 31.2 1.0 C3A A:HEA606 4.4 27.2 1.0 C3D A:HEA606 4.4 28.5 1.0 C2D A:HEA606 4.4 27.9 1.0 C3C A:HEA606 4.4 31.7 1.0 C2B A:HEA606 4.4 27.3 1.0 C3B A:HEA606 4.4 30.8 1.0 C2A A:HEA606 4.4 27.2 1.0 C2C A:HEA606 4.4 31.7 1.0 CU A:CU601 5.0 32.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe607 b:29.9 occ:1.00 FE A:HEA607 0.0 29.9 1.0 NE2 A:HIS61 1.9 28.9 1.0 NE2 A:HIS378 2.0 32.0 1.0 NA A:HEA607 2.0 32.6 1.0 ND A:HEA607 2.1 28.9 1.0 NB A:HEA607 2.1 29.0 1.0 NC A:HEA607 2.1 32.0 1.0 CE1 A:HIS61 2.9 32.2 1.0 CD2 A:HIS378 3.0 31.6 1.0 CD2 A:HIS61 3.0 30.8 1.0 CE1 A:HIS378 3.0 33.0 1.0 C1B A:HEA607 3.0 29.9 1.0 C4A A:HEA607 3.1 31.4 1.0 C1D A:HEA607 3.1 28.3 1.0 C4C A:HEA607 3.1 30.4 1.0 C4D A:HEA607 3.1 29.7 1.0 C1A A:HEA607 3.1 30.5 1.0 C4B A:HEA607 3.1 31.4 1.0 C1C A:HEA607 3.1 29.6 1.0 CHB A:HEA607 3.4 33.1 1.0 CHD A:HEA607 3.4 30.1 1.0 CHA A:HEA607 3.5 30.2 1.0 CHC A:HEA607 3.5 29.4 1.0 ND1 A:HIS61 4.0 32.5 1.0 CG A:HIS61 4.1 31.1 1.0 ND1 A:HIS378 4.1 31.8 1.0 CG A:HIS378 4.1 31.2 1.0 C3A A:HEA607 4.3 33.1 1.0 C2B A:HEA607 4.4 30.1 1.0 C2D A:HEA607 4.4 26.5 1.0 C3C A:HEA607 4.4 29.1 1.0 C2A A:HEA607 4.4 31.9 1.0 C3D A:HEA607 4.4 28.9 1.0 C3B A:HEA607 4.4 32.4 1.0 C2C A:HEA607 4.4 31.4 1.0 CE1 A:PHE377 5.0 28.2 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ N:Fe607 b:39.9 occ:1.00 FE N:HEA607 0.0 39.9 1.0 N N:SCN614 1.9 50.4 0.5 NA N:HEA607 2.0 39.6 1.0 NE2 N:HIS376 2.0 45.7 1.0 ND N:HEA607 2.1 37.8 1.0 NC N:HEA607 2.1 38.1 1.0 NB N:HEA607 2.1 40.8 1.0 C N:SCN614 2.4 49.6 0.5 CD2 N:HIS376 3.0 45.3 1.0 C4A N:HEA607 3.0 38.5 1.0 C1A N:HEA607 3.1 38.7 1.0 C4C N:HEA607 3.1 41.4 1.0 C4D N:HEA607 3.1 40.2 1.0 C1B N:HEA607 3.1 39.6 1.0 CE1 N:HIS376 3.1 45.6 1.0 C1D N:HEA607 3.1 37.8 1.0 C1C N:HEA607 3.1 40.7 1.0 C4B N:HEA607 3.2 40.7 1.0 CHB N:HEA607 3.4 38.2 1.0 CHA N:HEA607 3.5 36.8 1.0 CHD N:HEA607 3.5 42.4 1.0 CHC N:HEA607 3.5 40.8 1.0 S N:SCN614 3.7 49.8 0.5 CG N:HIS376 4.1 43.4 1.0 ND1 N:HIS376 4.2 43.9 1.0 C3A N:HEA607 4.3 40.8 1.0 C2A N:HEA607 4.4 39.8 1.0 C3C N:HEA607 4.4 38.5 1.0 C3D N:HEA607 4.4 40.5 1.0 C2D N:HEA607 4.4 37.4 1.0 C2B N:HEA607 4.4 39.1 1.0 C2C N:HEA607 4.4 40.6 1.0 C3B N:HEA607 4.5 40.1 1.0 CU N:CU601 4.8 48.1 1.0 CE1 N:HIS240 5.0 43.8 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Thiocyanate Bound Bovine Cytochrome C Oxidase within 5.0Å range: probe atom residue distance (Å) B Occ N:Fe608 b:51.2 occ:1.00 FE N:HEA608 0.0 51.2 1.0 NE2 N:HIS61 1.9 51.0 1.0 NE2 N:HIS378 1.9 51.4 1.0 NA N:HEA608 2.0 45.2 1.0 ND N:HEA608 2.1 48.2 1.0 NB N:HEA608 2.1 54.9 1.0 NC N:HEA608 2.1 45.5 1.0 CE1 N:HIS378 2.9 46.2 1.0 CD2 N:HIS61 2.9 52.3 1.0 CE1 N:HIS61 2.9 50.8 1.0 C4A N:HEA608 3.0 47.5 1.0 C1A N:HEA608 3.0 45.5 1.0 CD2 N:HIS378 3.1 44.8 1.0 C4D N:HEA608 3.1 44.7 1.0 C1B N:HEA608 3.1 51.9 1.0 C1D N:HEA608 3.1 47.2 1.0 C4C N:HEA608 3.1 48.5 1.0 C4B N:HEA608 3.1 50.7 1.0 C1C N:HEA608 3.1 45.6 1.0 CHA N:HEA608 3.4 45.3 1.0 CHB N:HEA608 3.4 50.0 1.0 CHC N:HEA608 3.5 47.7 1.0 CHD N:HEA608 3.5 48.0 1.0 ND1 N:HIS378 4.0 44.1 1.0 ND1 N:HIS61 4.0 48.9 1.0 CG N:HIS61 4.1 51.9 1.0 CG N:HIS378 4.1 43.9 1.0 C3A N:HEA608 4.3 47.7 1.0 C2A N:HEA608 4.3 45.0 1.0 C3D N:HEA608 4.4 44.7 1.0 C2B N:HEA608 4.4 50.9 1.0 C2D N:HEA608 4.4 43.3 1.0 C3C N:HEA608 4.5 43.8 1.0 C3B N:HEA608 4.5 48.5 1.0 C2C N:HEA608 4.5 43.0 1.0 CE1 N:PHE377 4.8 40.0 1.0

I.Ishigami, S.R.Yeh, D.L.Rousseau. A Cyanate-Bridged Binuclear Center in Bovine Cytochrome C Oxidase J Porphyr Phthalocyanines 2026.
ISSN: ESSN 1099-1409
DOI: 10.1142/S1088424626500550