Iron in PDB 4aao: Maca-H93G

All present enzymatic activity of Maca-H93G:
1.11.1.5;

The structure of Maca-H93G, PDB code: 4aao was solved by J.Seidel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	102.81 / 2.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	118.719, 118.719, 245.980, 90.00, 90.00, 120.00
R / Rfree (%)	18.964 / 24.143

The structure of Maca-H93G also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Iron atom in the Maca-H93G (pdb code 4aao). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Maca-H93G, PDB code: 4aao:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Maca-H93G


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Maca-H93G within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe400 b:22.7 occ:1.00 FE A:HEC400 0.0 22.7 1.0 ND A:HEC400 1.9 22.9 1.0 NE2 A:HIS77 2.0 18.9 1.0 NA A:HEC400 2.0 24.7 1.0 NC A:HEC400 2.1 21.6 1.0 OG A:SER134 2.2 31.1 1.0 NB A:HEC400 2.2 23.3 1.0 C4D A:HEC400 2.9 23.4 1.0 C1D A:HEC400 2.9 22.9 1.0 CD2 A:HIS77 3.0 19.2 1.0 C1A A:HEC400 3.0 24.0 1.0 CE1 A:HIS77 3.0 19.2 1.0 C1C A:HEC400 3.0 21.4 1.0 C4C A:HEC400 3.0 21.6 1.0 C4A A:HEC400 3.1 24.9 1.0 C4B A:HEC400 3.1 23.5 1.0 CB A:SER134 3.1 28.9 1.0 C1B A:HEC400 3.2 24.3 1.0 CHC A:HEC400 3.4 21.9 1.0 CHA A:HEC400 3.4 22.6 1.0 CHD A:HEC400 3.4 22.5 1.0 CHB A:HEC400 3.5 24.5 1.0 ND1 A:HIS77 4.1 19.1 1.0 CG A:HIS77 4.2 18.9 1.0 C2A A:HEC400 4.2 26.1 1.0 C3D A:HEC400 4.2 23.3 1.0 C2D A:HEC400 4.2 23.6 1.0 C3A A:HEC400 4.2 25.4 1.0 C2C A:HEC400 4.2 21.0 1.0 C3C A:HEC400 4.2 20.5 1.0 CA A:SER134 4.3 30.2 1.0 C3B A:HEC400 4.3 22.9 1.0 C2B A:HEC400 4.4 23.6 1.0 O A:PRO130 4.8 34.8 1.0

Iron binding site 2 out of 4 in the Maca-H93G


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Maca-H93G within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:34.3 occ:1.00 FE A:HEC401 0.0 34.3 1.0 ND A:HEC401 1.9 32.4 1.0 NA A:HEC401 2.0 32.3 1.0 NE2 A:HIS223 2.1 31.2 1.0 NC A:HEC401 2.1 34.9 1.0 NB A:HEC401 2.3 34.6 1.0 SD A:MET297 2.4 39.4 1.0 C4D A:HEC401 2.9 31.9 1.0 C1D A:HEC401 2.9 32.9 1.0 CE1 A:HIS223 3.0 30.9 1.0 C1A A:HEC401 3.0 31.3 1.0 C4A A:HEC401 3.1 31.9 1.0 C4C A:HEC401 3.1 34.8 1.0 C1C A:HEC401 3.1 35.6 1.0 CD2 A:HIS223 3.1 32.0 1.0 C4B A:HEC401 3.1 36.4 1.0 C1B A:HEC401 3.2 35.7 1.0 CG A:MET297 3.4 38.2 1.0 CHA A:HEC401 3.4 30.8 1.0 CHD A:HEC401 3.4 33.1 1.0 CHC A:HEC401 3.5 36.6 1.0 CE A:MET297 3.5 37.2 1.0 CHB A:HEC401 3.5 32.8 1.0 C3D A:HEC401 4.2 31.2 1.0 ND1 A:HIS223 4.2 29.9 1.0 C2D A:HEC401 4.2 31.9 1.0 C3A A:HEC401 4.2 30.4 1.0 C2A A:HEC401 4.2 29.9 1.0 CG A:HIS223 4.3 31.4 1.0 C2C A:HEC401 4.3 36.6 1.0 C3C A:HEC401 4.3 36.1 1.0 C3B A:HEC401 4.4 36.5 1.0 CB A:MET297 4.4 39.3 1.0 C2B A:HEC401 4.4 35.7 1.0 OG A:SER269 4.6 33.7 1.0

Iron binding site 3 out of 4 in the Maca-H93G


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Maca-H93G within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe400 b:23.2 occ:1.00 FE B:HEC400 0.0 23.2 1.0 ND B:HEC400 1.9 24.6 1.0 NA B:HEC400 2.0 25.6 1.0 NC B:HEC400 2.0 22.4 1.0 NE2 B:HIS77 2.1 19.5 1.0 OG B:SER134 2.2 29.5 1.0 NB B:HEC400 2.2 24.5 1.0 C4D B:HEC400 2.9 24.3 1.0 C1D B:HEC400 3.0 24.4 1.0 CD2 B:HIS77 3.0 19.7 1.0 C1A B:HEC400 3.0 25.5 1.0 C4C B:HEC400 3.0 23.3 1.0 C4A B:HEC400 3.0 26.4 1.0 C1C B:HEC400 3.0 23.2 1.0 CE1 B:HIS77 3.1 20.1 1.0 C4B B:HEC400 3.1 24.6 1.0 C1B B:HEC400 3.2 25.5 1.0 CB B:SER134 3.2 31.9 1.0 CHA B:HEC400 3.4 25.0 1.0 CHD B:HEC400 3.4 23.7 1.0 CHC B:HEC400 3.4 23.1 1.0 CHB B:HEC400 3.5 24.6 1.0 C2A B:HEC400 4.2 26.9 1.0 C3A B:HEC400 4.2 27.0 1.0 CG B:HIS77 4.2 19.2 1.0 ND1 B:HIS77 4.2 19.8 1.0 C2D B:HEC400 4.2 26.2 1.0 C3D B:HEC400 4.2 25.6 1.0 C3C B:HEC400 4.2 22.4 1.0 C2C B:HEC400 4.3 22.9 1.0 C3B B:HEC400 4.4 24.3 1.0 C2B B:HEC400 4.4 24.5 1.0 CA B:SER134 4.4 37.6 1.0 O B:PRO130 4.8 46.8 1.0

Iron binding site 4 out of 4 in the Maca-H93G


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Maca-H93G within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:33.2 occ:1.00 FE B:HEC401 0.0 33.2 1.0 ND B:HEC401 1.9 32.3 1.0 NA B:HEC401 2.0 32.4 1.0 NC B:HEC401 2.1 35.0 1.0 NE2 B:HIS223 2.2 31.4 1.0 NB B:HEC401 2.3 35.3 1.0 SD B:MET297 2.4 42.1 1.0 C4D B:HEC401 2.9 31.1 1.0 C1D B:HEC401 2.9 32.5 1.0 C1A B:HEC401 3.0 30.7 1.0 C4C B:HEC401 3.0 35.2 1.0 CE1 B:HIS223 3.1 29.9 1.0 C4A B:HEC401 3.1 32.5 1.0 C1C B:HEC401 3.1 36.4 1.0 C4B B:HEC401 3.1 37.3 1.0 C1B B:HEC401 3.2 35.6 1.0 CD2 B:HIS223 3.3 31.6 1.0 CHA B:HEC401 3.3 30.7 1.0 CHD B:HEC401 3.4 34.0 1.0 CHC B:HEC401 3.4 38.1 1.0 CG B:MET297 3.4 39.2 1.0 CHB B:HEC401 3.5 33.3 1.0 CE B:MET297 3.6 40.6 1.0 C2A B:HEC401 4.2 30.3 1.0 C3D B:HEC401 4.2 30.7 1.0 C2D B:HEC401 4.2 31.8 1.0 C3A B:HEC401 4.2 31.1 1.0 ND1 B:HIS223 4.2 30.1 1.0 C3C B:HEC401 4.3 36.6 1.0 C2C B:HEC401 4.3 37.6 1.0 CB B:MET297 4.3 41.3 1.0 C3B B:HEC401 4.4 38.1 1.0 C2B B:HEC401 4.4 37.7 1.0 CG B:HIS223 4.4 31.1 1.0 OG B:SER269 4.5 35.4 1.0

J.Seidel, M.Hoffmann, K.E.Ellis, A.Seidel, T.Spatzal, S.Gerhardt, S.J.Elliott, O.Einsle. Maca Is A Second Cytochrome C Peroxidase of Geobacter Sulfurreducens. Biochemistry V. 51 2747 2012.
ISSN: ISSN 0006-2960
PubMed: 22417533
DOI: 10.1021/BI300249U