Iron in PDB 3hq8: Ccpa From G. Sulfurreducens S134P/V135K Variant

All present enzymatic activity of Ccpa From G. Sulfurreducens S134P/V135K Variant:
1.11.1.5;

The structure of Ccpa From G. Sulfurreducens S134P/V135K Variant, PDB code: 3hq8 was solved by M.Hoffmann, J.Seidel, O.Einsle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.77 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.160, 89.508, 75.111, 90.00, 107.57, 90.00
R / Rfree (%)	22.9 / 32.4

The structure of Ccpa From G. Sulfurreducens S134P/V135K Variant also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Iron atom in the Ccpa From G. Sulfurreducens S134P/V135K Variant (pdb code 3hq8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Ccpa From G. Sulfurreducens S134P/V135K Variant, PDB code: 3hq8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Ccpa From G. Sulfurreducens S134P/V135K Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ccpa From G. Sulfurreducens S134P/V135K Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe400 b:26.5 occ:1.00 FE A:HEM400 0.0 26.5 1.0 NA A:HEM400 1.9 24.8 1.0 NE2 A:HIS77 2.0 24.1 1.0 NC A:HEM400 2.0 27.9 1.0 NB A:HEM400 2.0 23.0 1.0 N1 A:IMD346 2.0 27.9 1.0 ND A:HEM400 2.1 26.2 1.0 C4A A:HEM400 2.8 24.7 1.0 C5 A:IMD346 2.8 27.9 1.0 C1B A:HEM400 2.9 20.4 1.0 C4C A:HEM400 2.9 27.5 1.0 CE1 A:HIS77 3.0 26.7 1.0 C1D A:HEM400 3.0 25.4 1.0 CD2 A:HIS77 3.0 26.0 1.0 C1A A:HEM400 3.1 25.0 1.0 C2 A:IMD346 3.1 26.5 1.0 CHB A:HEM400 3.1 19.9 1.0 C1C A:HEM400 3.1 28.3 1.0 C4B A:HEM400 3.1 23.0 1.0 C4D A:HEM400 3.2 27.9 1.0 CHD A:HEM400 3.2 27.2 1.0 CHA A:HEM400 3.6 27.3 1.0 CHC A:HEM400 3.6 25.2 1.0 C4 A:IMD346 4.0 26.2 1.0 ND1 A:HIS77 4.1 27.1 1.0 CG A:HIS77 4.1 27.4 1.0 N3 A:IMD346 4.1 26.1 1.0 C3A A:HEM400 4.1 23.0 1.0 C3C A:HEM400 4.2 30.2 1.0 C2B A:HEM400 4.2 21.9 1.0 C2A A:HEM400 4.2 23.6 1.0 C2D A:HEM400 4.3 26.8 1.0 C2C A:HEM400 4.3 28.0 1.0 C3B A:HEM400 4.3 21.3 1.0 C3D A:HEM400 4.4 27.2 1.0

Iron binding site 2 out of 4 in the Ccpa From G. Sulfurreducens S134P/V135K Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ccpa From G. Sulfurreducens S134P/V135K Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:31.5 occ:1.00 FE A:HEM401 0.0 31.5 1.0 NC A:HEM401 1.9 29.5 1.0 ND A:HEM401 2.0 31.0 1.0 NE2 A:HIS223 2.0 21.2 1.0 NB A:HEM401 2.0 31.1 1.0 NA A:HEM401 2.1 31.8 1.0 SD A:MET297 2.6 24.4 1.0 CE1 A:HIS223 2.8 22.7 1.0 C1C A:HEM401 2.9 31.5 1.0 C4C A:HEM401 3.0 29.6 1.0 C1D A:HEM401 3.0 31.6 1.0 C4D A:HEM401 3.0 31.4 1.0 C4B A:HEM401 3.0 32.9 1.0 C1B A:HEM401 3.1 33.1 1.0 C1A A:HEM401 3.1 31.6 1.0 CD2 A:HIS223 3.2 22.3 1.0 C4A A:HEM401 3.2 30.9 1.0 CE A:MET297 3.2 22.7 1.0 CG A:MET297 3.3 30.2 1.0 CHC A:HEM401 3.3 33.1 1.0 CHD A:HEM401 3.3 29.6 1.0 CHA A:HEM401 3.4 31.1 1.0 CHB A:HEM401 3.5 32.6 1.0 ND1 A:HIS223 4.0 27.4 1.0 C2C A:HEM401 4.2 29.4 1.0 C3C A:HEM401 4.2 27.7 1.0 CG A:HIS223 4.2 29.8 1.0 C2D A:HEM401 4.2 32.1 1.0 C3D A:HEM401 4.2 31.9 1.0 C3B A:HEM401 4.3 32.3 1.0 CB A:MET297 4.3 34.6 1.0 C2B A:HEM401 4.3 32.3 1.0 C2A A:HEM401 4.4 30.1 1.0 C3A A:HEM401 4.4 31.3 1.0

Iron binding site 3 out of 4 in the Ccpa From G. Sulfurreducens S134P/V135K Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Ccpa From G. Sulfurreducens S134P/V135K Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe400 b:34.5 occ:1.00 FE B:HEM400 0.0 34.5 1.0 NC B:HEM400 1.9 33.6 1.0 N3 B:IMD346 2.0 42.9 1.0 NB B:HEM400 2.0 33.0 1.0 NA B:HEM400 2.1 36.0 1.0 ND B:HEM400 2.1 34.2 1.0 NE2 B:HIS77 2.2 27.7 1.0 C2 B:IMD346 2.9 40.9 1.0 C4C B:HEM400 2.9 34.2 1.0 C1C B:HEM400 2.9 33.6 1.0 C1B B:HEM400 3.0 32.7 1.0 C4B B:HEM400 3.0 33.0 1.0 CD2 B:HIS77 3.0 29.2 1.0 C1D B:HEM400 3.0 35.7 1.0 C4A B:HEM400 3.0 34.7 1.0 C1A B:HEM400 3.1 36.4 1.0 C4 B:IMD346 3.1 42.0 1.0 C4D B:HEM400 3.2 35.4 1.0 CE1 B:HIS77 3.3 29.4 1.0 CHD B:HEM400 3.3 35.5 1.0 CHB B:HEM400 3.3 33.0 1.0 CHC B:HEM400 3.4 33.7 1.0 CHA B:HEM400 3.5 35.1 1.0 N1 B:IMD346 4.1 40.8 1.0 C3C B:HEM400 4.1 33.2 1.0 C2C B:HEM400 4.1 33.7 1.0 C2B B:HEM400 4.2 32.3 1.0 C3B B:HEM400 4.2 32.0 1.0 C5 B:IMD346 4.2 41.3 1.0 CG B:HIS77 4.2 28.5 1.0 C3A B:HEM400 4.3 36.0 1.0 C2D B:HEM400 4.3 37.4 1.0 ND1 B:HIS77 4.3 30.3 1.0 C2A B:HEM400 4.3 36.3 1.0 C3D B:HEM400 4.4 37.6 1.0

Iron binding site 4 out of 4 in the Ccpa From G. Sulfurreducens S134P/V135K Variant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Ccpa From G. Sulfurreducens S134P/V135K Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:37.5 occ:1.00 FE B:HEM401 0.0 37.5 1.0 SD B:MET297 2.0 39.2 1.0 NA B:HEM401 2.0 39.2 1.0 NC B:HEM401 2.0 38.5 1.0 NB B:HEM401 2.1 37.9 1.0 NE2 B:HIS223 2.1 35.3 1.0 ND B:HEM401 2.1 39.4 1.0 C1B B:HEM401 3.0 37.3 1.0 C4A B:HEM401 3.0 40.0 1.0 C4C B:HEM401 3.0 39.6 1.0 CD2 B:HIS223 3.0 37.5 1.0 C1D B:HEM401 3.0 39.9 1.0 CE1 B:HIS223 3.0 37.2 1.0 C1A B:HEM401 3.1 40.7 1.0 C4B B:HEM401 3.1 36.5 1.0 C1C B:HEM401 3.1 38.6 1.0 C4D B:HEM401 3.1 40.0 1.0 CG B:MET297 3.2 41.8 1.0 CHB B:HEM401 3.3 39.7 1.0 CHD B:HEM401 3.3 40.5 1.0 CE B:MET297 3.4 35.4 1.0 CHC B:HEM401 3.5 38.0 1.0 CHA B:HEM401 3.5 40.1 1.0 ND1 B:HIS223 4.1 38.9 1.0 CG B:HIS223 4.1 38.4 1.0 C2B B:HEM401 4.2 37.0 1.0 C3A B:HEM401 4.2 39.9 1.0 C3B B:HEM401 4.2 34.1 1.0 C2D B:HEM401 4.2 40.3 1.0 C3C B:HEM401 4.3 39.4 1.0 C2A B:HEM401 4.3 40.6 1.0 C3D B:HEM401 4.3 39.1 1.0 C2C B:HEM401 4.3 38.8 1.0 CB B:MET297 4.3 42.8 1.0

M.Hoffmann, J.Seidel, O.Einsle. Ccpa From Geobacter Sulfurreducens Is A Basic Di-Heme Cytochrome C Peroxidase. J.Mol.Biol. V. 393 951 2009.
ISSN: ISSN 0022-2836
PubMed: 19735665
DOI: 10.1016/J.JMB.2009.09.001