Iron in PDB 3s8g: 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment

All present enzymatic activity of 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment:
1.9.3.1;

The structure of 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment, PDB code: 3s8g was solved by T.Tiefenbrunn, W.Liu, Y.Chen, V.Katritch, C.D.Stout, J.A.Fee, V.Cherezov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.48 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.963, 98.636, 95.060, 90.00, 128.07, 90.00
R / Rfree (%)	17.5 / 19.6

The structure of 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment also contains other interesting chemical elements:

Copper

(Cu)

3 atoms

The binding sites of Iron atom in the 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment (pdb code 3s8g). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment, PDB code: 3s8g:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe800 b:11.8 occ:1.00 FE A:HEM800 0.0 11.8 1.0 NA A:HEM800 2.0 12.1 1.0 ND A:HEM800 2.0 7.7 1.0 NC A:HEM800 2.0 10.8 1.0 NE2 A:HIS386 2.1 11.5 1.0 NB A:HEM800 2.1 11.8 1.0 NE2 A:HIS72 2.1 8.8 1.0 C1D A:HEM800 3.0 9.9 1.0 C4C A:HEM800 3.0 11.3 1.0 C4D A:HEM800 3.0 6.5 1.0 CE1 A:HIS386 3.0 12.0 1.0 C1A A:HEM800 3.0 8.7 1.0 CD2 A:HIS72 3.1 10.2 1.0 C4B A:HEM800 3.1 9.8 1.0 C1B A:HEM800 3.1 11.7 1.0 C4A A:HEM800 3.1 10.7 1.0 C1C A:HEM800 3.1 11.4 1.0 CE1 A:HIS72 3.1 13.8 1.0 CD2 A:HIS386 3.1 10.9 1.0 CHD A:HEM800 3.4 9.3 1.0 CHA A:HEM800 3.5 7.1 1.0 CHB A:HEM800 3.5 10.8 1.0 CHC A:HEM800 3.5 9.2 1.0 ND1 A:HIS386 4.2 10.6 1.0 C3C A:HEM800 4.2 11.6 1.0 C2C A:HEM800 4.2 11.6 1.0 ND1 A:HIS72 4.2 11.0 1.0 CG A:HIS72 4.2 12.0 1.0 CG A:HIS386 4.2 10.6 1.0 C2D A:HEM800 4.3 9.2 1.0 C2B A:HEM800 4.3 10.4 1.0 C3D A:HEM800 4.3 9.8 1.0 C2A A:HEM800 4.3 12.1 1.0 C3A A:HEM800 4.3 10.7 1.0 C3B A:HEM800 4.3 12.7 1.0 OE1 A:GLN42 4.5 16.1 1.0

Iron binding site 2 out of 2 in the 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 1.8 A Structure of BA3 Cytochrome C Oxidase Mutant (A120F) From Thermus Thermophilus in Lipid Environment within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:14.0 occ:1.00 FE A:HAS801 0.0 14.0 1.0 ND A:HAS801 2.0 13.2 1.0 NC A:HAS801 2.0 12.8 1.0 NB A:HAS801 2.0 12.5 1.0 NA A:HAS801 2.0 11.8 1.0 NE2 A:HIS384 2.2 14.7 1.0 O1 A:PER563 2.4 15.7 1.0 C1B A:HAS801 3.0 10.9 1.0 C4B A:HAS801 3.0 13.5 1.0 C4A A:HAS801 3.0 11.8 1.0 C1A A:HAS801 3.1 10.7 1.0 C1C A:HAS801 3.1 12.3 1.0 C4C A:HAS801 3.1 11.7 1.0 C1D A:HAS801 3.1 14.1 1.0 C4D A:HAS801 3.1 11.5 1.0 CD2 A:HIS384 3.2 13.4 1.0 CE1 A:HIS384 3.2 13.2 1.0 CHD A:HAS801 3.4 12.7 1.0 CHC A:HAS801 3.4 14.3 1.0 CHB A:HAS801 3.4 11.2 1.0 CHA A:HAS801 3.5 11.8 1.0 O2 A:PER563 3.7 14.6 1.0 C2C A:HAS801 4.3 11.9 1.0 C2B A:HAS801 4.3 12.8 1.0 ND1 A:HIS384 4.3 13.9 1.0 C2A A:HAS801 4.3 10.7 1.0 C3B A:HAS801 4.3 12.2 1.0 C3A A:HAS801 4.3 8.2 1.0 CG A:HIS384 4.3 12.4 1.0 C2D A:HAS801 4.4 13.6 1.0 C3D A:HAS801 4.4 13.3 1.0 C3C A:HAS801 4.4 12.7 1.0 ND2 A:ASN366 4.9 14.5 1.0 CU A:CU803 4.9 15.3 1.0 CA A:GLY363 5.0 14.4 1.0

T.Tiefenbrunn, W.Liu, Y.Chen, V.Katritch, C.D.Stout, J.A.Fee, V.Cherezov. High Resolution Structure of the BA3 Cytochrome C Oxidase From Thermus Thermophilus in A Lipidic Environment. Plos One V. 6 22348 2011.
ISSN: ESSN 1932-6203
PubMed: 21814577
DOI: 10.1371/JOURNAL.PONE.0022348