Iron in PDB 4aal: Maca Wild-Type Oxidized

All present enzymatic activity of Maca Wild-Type Oxidized:
1.11.1.5;

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

Resolution Low / High (Å)	102.06 / 1.84
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	118.030, 118.030, 242.036, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 23.7

The structure of Maca Wild-Type Oxidized also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Iron atom in the Maca Wild-Type Oxidized (pdb code 4aal). 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 Wild-Type Oxidized, PDB code: 4aal:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Maca Wild-Type Oxidized


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Maca Wild-Type Oxidized within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe423 b:23.0 occ:1.00 FE A:HEC423 0.0 23.0 1.0 ND A:HEC423 1.9 21.7 1.0 NE2 A:HIS93 2.0 23.0 1.0 NE2 A:HIS77 2.0 21.7 1.0 NA A:HEC423 2.0 22.9 1.0 NC A:HEC423 2.1 21.4 1.0 NB A:HEC423 2.2 21.3 1.0 CD2 A:HIS93 2.9 21.5 1.0 C1D A:HEC423 2.9 23.2 1.0 C4D A:HEC423 3.0 21.4 1.0 CD2 A:HIS77 3.0 21.8 1.0 CE1 A:HIS77 3.0 23.0 1.0 C4A A:HEC423 3.0 24.4 1.0 CE1 A:HIS93 3.0 23.3 1.0 C1A A:HEC423 3.0 25.0 1.0 C4C A:HEC423 3.0 21.5 1.0 C1C A:HEC423 3.0 20.7 1.0 C4B A:HEC423 3.1 22.5 1.0 C1B A:HEC423 3.1 22.8 1.0 CHA A:HEC423 3.4 23.3 1.0 CHD A:HEC423 3.4 21.5 1.0 CHB A:HEC423 3.4 23.0 1.0 CHC A:HEC423 3.4 22.0 1.0 CG A:HIS93 4.1 22.6 1.0 ND1 A:HIS93 4.1 23.4 1.0 ND1 A:HIS77 4.1 22.2 1.0 C3A A:HEC423 4.1 26.6 1.0 CG A:HIS77 4.1 22.0 1.0 C2A A:HEC423 4.2 28.9 1.0 C3D A:HEC423 4.2 20.5 1.0 C2C A:HEC423 4.2 21.2 1.0 C2D A:HEC423 4.2 20.7 1.0 C3C A:HEC423 4.2 22.3 1.0 C2B A:HEC423 4.3 24.0 1.0 C3B A:HEC423 4.3 22.2 1.0

Iron binding site 2 out of 4 in the Maca Wild-Type Oxidized


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Maca Wild-Type Oxidized within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe424 b:29.4 occ:1.00 FE A:HEC424 0.0 29.4 1.0 ND A:HEC424 1.9 28.6 1.0 NE2 A:HIS223 2.0 24.4 1.0 NA A:HEC424 2.0 26.1 1.0 NC A:HEC424 2.1 28.3 1.0 NB A:HEC424 2.2 30.9 1.0 SD A:MET297 2.3 33.3 1.0 C4D A:HEC424 2.9 27.1 1.0 C1D A:HEC424 2.9 28.8 1.0 CE1 A:HIS223 3.0 24.6 1.0 CD2 A:HIS223 3.0 25.0 1.0 C1C A:HEC424 3.0 30.8 1.0 C1A A:HEC424 3.0 25.9 1.0 C4C A:HEC424 3.1 28.7 1.0 C4A A:HEC424 3.1 26.7 1.0 C4B A:HEC424 3.1 29.3 1.0 C1B A:HEC424 3.2 29.6 1.0 CHC A:HEC424 3.4 30.5 1.0 CHA A:HEC424 3.4 27.3 1.0 CG A:MET297 3.4 30.2 1.0 CHD A:HEC424 3.4 26.5 1.0 CE A:MET297 3.5 30.8 1.0 CHB A:HEC424 3.5 27.7 1.0 ND1 A:HIS223 4.1 25.9 1.0 C2D A:HEC424 4.2 27.0 1.0 CG A:HIS223 4.2 26.0 1.0 C3D A:HEC424 4.2 27.7 1.0 C2C A:HEC424 4.2 30.3 1.0 C2A A:HEC424 4.2 24.9 1.0 C3A A:HEC424 4.3 24.9 1.0 C3C A:HEC424 4.3 29.3 1.0 CB A:MET297 4.3 32.0 1.0 C3B A:HEC424 4.3 31.8 1.0 C2B A:HEC424 4.4 30.6 1.0 OG A:SER269 4.5 28.6 1.0

Iron binding site 3 out of 4 in the Maca Wild-Type Oxidized


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Maca Wild-Type Oxidized within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe423 b:24.0 occ:1.00 FE B:HEC423 0.0 24.0 1.0 NE2 B:HIS77 1.9 22.4 1.0 ND B:HEC423 1.9 23.3 1.0 NA B:HEC423 2.0 25.3 1.0 NE2 B:HIS93 2.0 25.3 1.0 NC B:HEC423 2.1 21.4 1.0 NB B:HEC423 2.2 22.5 1.0 CD2 B:HIS77 2.9 19.8 1.0 CE1 B:HIS77 2.9 22.3 1.0 C4D B:HEC423 2.9 25.2 1.0 CD2 B:HIS93 3.0 24.8 1.0 C1D B:HEC423 3.0 22.8 1.0 C1A B:HEC423 3.0 27.4 1.0 C4A B:HEC423 3.0 24.3 1.0 C4C B:HEC423 3.0 22.4 1.0 CE1 B:HIS93 3.1 22.8 1.0 C4B B:HEC423 3.1 23.0 1.0 C1C B:HEC423 3.1 22.2 1.0 C1B B:HEC423 3.1 23.8 1.0 CHA B:HEC423 3.4 27.0 1.0 CHD B:HEC423 3.4 21.3 1.0 CHC B:HEC423 3.5 23.1 1.0 CHB B:HEC423 3.5 23.6 1.0 ND1 B:HIS77 4.1 22.2 1.0 CG B:HIS77 4.1 21.7 1.0 CG B:HIS93 4.1 25.6 1.0 ND1 B:HIS93 4.2 23.9 1.0 C2A B:HEC423 4.2 29.2 1.0 C3A B:HEC423 4.2 28.2 1.0 C3C B:HEC423 4.2 21.8 1.0 C2D B:HEC423 4.2 23.2 1.0 C3D B:HEC423 4.2 23.4 1.0 C2C B:HEC423 4.3 21.8 1.0 C2B B:HEC423 4.3 23.2 1.0 C3B B:HEC423 4.3 23.5 1.0

Iron binding site 4 out of 4 in the Maca Wild-Type Oxidized


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Maca Wild-Type Oxidized within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe424 b:29.4 occ:1.00 FE B:HEC424 0.0 29.4 1.0 ND B:HEC424 1.9 29.5 1.0 NA B:HEC424 2.0 30.8 1.0 NE2 B:HIS223 2.0 27.8 1.0 NC B:HEC424 2.1 30.7 1.0 NB B:HEC424 2.3 31.6 1.0 SD B:MET297 2.3 33.6 1.0 C4D B:HEC424 2.9 30.0 1.0 C1D B:HEC424 3.0 27.9 1.0 CE1 B:HIS223 3.0 26.5 1.0 C1A B:HEC424 3.0 30.1 1.0 C4A B:HEC424 3.0 30.5 1.0 C4C B:HEC424 3.0 30.1 1.0 C1C B:HEC424 3.1 28.9 1.0 CD2 B:HIS223 3.1 29.4 1.0 C4B B:HEC424 3.1 33.4 1.0 C1B B:HEC424 3.2 33.0 1.0 CHA B:HEC424 3.4 28.3 1.0 CHC B:HEC424 3.4 32.0 1.0 CHD B:HEC424 3.4 29.7 1.0 CG B:MET297 3.4 28.6 1.0 CE B:MET297 3.5 27.1 1.0 CHB B:HEC424 3.5 31.8 1.0 ND1 B:HIS223 4.1 26.9 1.0 CG B:HIS223 4.2 27.9 1.0 C2A B:HEC424 4.2 29.4 1.0 C3D B:HEC424 4.2 28.5 1.0 C3A B:HEC424 4.2 28.9 1.0 C2D B:HEC424 4.2 28.1 1.0 C3C B:HEC424 4.2 29.5 1.0 C2C B:HEC424 4.2 31.3 1.0 CB B:MET297 4.3 32.3 1.0 C3B B:HEC424 4.4 34.5 1.0 OG B:SER269 4.4 30.9 1.0 C2B B:HEC424 4.4 33.4 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