Iron in PDB 3n8f: Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution

All present enzymatic activity of Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution:
1.11.1.7;

The structure of Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution, PDB code: 3n8f was solved by G.Vikram, A.K.Singh, R.P.Singh, M.Sinha, P.Kaur, S.Sharma, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.98 / 3.25
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	58.522, 72.537, 83.983, 85.30, 84.06, 75.68
R / Rfree (%)	20.5 / 24.8

The structure of Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Iron atom in the Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution (pdb code 3n8f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution, PDB code: 3n8f:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution


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 the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:24.0 occ:1.00 FE A:HEM801 0.0 24.0 1.0 ND A:HEM801 2.0 24.5 1.0 NA A:HEM801 2.1 24.3 1.0 NC A:HEM801 2.1 24.1 1.0 NB A:HEM801 2.1 23.9 1.0 O A:HOH927 2.5 15.3 1.0 NE2 A:HIS351 2.7 8.7 1.0 C4D A:HEM801 3.0 25.0 1.0 C1A A:HEM801 3.0 24.6 1.0 C1D A:HEM801 3.0 24.6 1.0 C4C A:HEM801 3.1 24.1 1.0 C4A A:HEM801 3.1 24.2 1.0 C1C A:HEM801 3.1 23.9 1.0 C1B A:HEM801 3.1 23.6 1.0 C4B A:HEM801 3.1 23.4 1.0 CHA A:HEM801 3.4 24.7 1.0 CHD A:HEM801 3.4 24.2 1.0 CHC A:HEM801 3.5 23.5 1.0 CHB A:HEM801 3.5 23.7 1.0 CD2 A:HIS351 3.6 8.9 1.0 CE1 A:HIS351 3.7 9.2 1.0 NE2 A:GLN105 3.9 11.4 1.0 C3D A:HEM801 4.2 25.4 1.0 C2D A:HEM801 4.2 25.1 1.0 C2A A:HEM801 4.3 24.9 1.0 C3A A:HEM801 4.3 24.6 1.0 C3C A:HEM801 4.3 24.1 1.0 C2C A:HEM801 4.3 24.0 1.0 C2B A:HEM801 4.3 23.3 1.0 C3B A:HEM801 4.4 23.2 1.0 OE1 A:GLU258 4.4 12.0 1.0 NE2 A:HIS109 4.4 13.6 1.0 S A:SCN901 4.4 26.6 1.0 CD A:GLN105 4.7 11.7 1.0 ND1 A:HIS351 4.8 8.8 1.0 CG A:HIS351 4.8 8.3 1.0 CG A:GLN105 4.9 11.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution


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 the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe821 b:17.4 occ:1.00 FE B:HEM821 0.0 17.4 1.0 NA B:HEM821 2.1 18.4 1.0 NB B:HEM821 2.1 18.4 1.0 ND B:HEM821 2.1 18.1 1.0 NC B:HEM821 2.1 17.9 1.0 NE2 B:HIS351 2.6 8.7 1.0 O B:HOH928 2.8 2.0 1.0 C1A B:HEM821 3.1 18.5 1.0 C4D B:HEM821 3.1 18.4 1.0 C1B B:HEM821 3.1 18.5 1.0 C4A B:HEM821 3.1 18.6 1.0 C1D B:HEM821 3.1 18.0 1.0 C4B B:HEM821 3.1 18.1 1.0 C4C B:HEM821 3.1 17.6 1.0 C1C B:HEM821 3.1 17.6 1.0 CD2 B:HIS351 3.4 9.3 1.0 CHA B:HEM821 3.4 18.4 1.0 CHD B:HEM821 3.4 17.8 1.0 CHB B:HEM821 3.5 18.5 1.0 CHC B:HEM821 3.5 17.6 1.0 CE1 B:HIS351 3.6 9.3 1.0 C2A B:HEM821 4.3 18.4 1.0 C2B B:HEM821 4.3 18.3 1.0 C3A B:HEM821 4.3 18.8 1.0 C3D B:HEM821 4.3 18.2 1.0 C3B B:HEM821 4.3 18.4 1.0 NE2 B:GLN105 4.3 9.9 1.0 C2D B:HEM821 4.3 18.1 1.0 C3C B:HEM821 4.3 17.1 1.0 C2C B:HEM821 4.3 17.4 1.0 S B:SCN902 4.4 24.0 1.0 CG B:HIS351 4.6 9.2 1.0 ND1 B:HIS351 4.6 9.6 1.0 NE2 B:HIS109 4.8 9.1 1.0 CG B:GLN105 4.9 10.7 1.0

G.Vikram, A.K.Singh, R.P.Singh, M.Sinha, P.Kaur, S.Sharma, T.P.Singh. Crystal Structure of the Complex of Goat Lactoperoxidase with Thiocyanate at 3.2 A Resolution To Be Published.