Iron in PDB 3nak: Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite at 3.3 A Resolution

All present enzymatic activity of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite at 3.3 A Resolution:
1.11.1.7;

The structure of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite at 3.3 A Resolution, PDB code: 3nak was solved by G.Vikram, R.P.Singh, A.K.Singh, M.Sinha, A.Bhushan, 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)	19.87 / 3.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	57.991, 72.272, 83.652, 85.45, 84.04, 75.89
R / Rfree (%)	20.5 / 24.3

The structure of Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite at 3.3 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 Hypothiocyanite at 3.3 A Resolution (pdb code 3nak). 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 Hypothiocyanite at 3.3 A Resolution, PDB code: 3nak:
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 Hypothiocyanite at 3.3 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 Hypothiocyanite at 3.3 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe3003 b:18.7 occ:1.00 FE A:HEM3003 0.0 18.7 1.0 ND A:HEM3003 2.0 19.0 1.0 NA A:HEM3003 2.1 19.1 1.0 NC A:HEM3003 2.1 18.8 1.0 NB A:HEM3003 2.1 18.9 1.0 NE2 A:HIS351 2.7 10.3 1.0 C1A A:HEM3003 3.0 19.4 1.0 C4D A:HEM3003 3.0 19.6 1.0 C1D A:HEM3003 3.1 18.8 1.0 C4C A:HEM3003 3.1 18.8 1.0 C1C A:HEM3003 3.1 18.5 1.0 C4A A:HEM3003 3.1 19.2 1.0 C4B A:HEM3003 3.1 18.6 1.0 C1B A:HEM3003 3.1 18.7 1.0 O A:OSM3333 3.2 48.5 1.0 CHA A:HEM3003 3.4 19.4 1.0 CHD A:HEM3003 3.4 18.8 1.0 CHC A:HEM3003 3.5 18.6 1.0 CHB A:HEM3003 3.5 18.8 1.0 CD2 A:HIS351 3.5 10.7 1.0 CE1 A:HIS351 3.7 10.8 1.0 NE2 A:GLN105 4.2 15.5 1.0 C2A A:HEM3003 4.2 19.7 1.0 C3D A:HEM3003 4.3 19.9 1.0 C3A A:HEM3003 4.3 19.4 1.0 C2D A:HEM3003 4.3 19.4 1.0 C2C A:HEM3003 4.3 18.3 1.0 C3C A:HEM3003 4.3 18.4 1.0 C3B A:HEM3003 4.4 18.7 1.0 C2B A:HEM3003 4.4 18.8 1.0 NE2 A:HIS109 4.5 16.3 1.0 CG A:HIS351 4.7 10.5 1.0 S A:OSM3333 4.8 48.7 1.0 ND1 A:HIS351 4.8 10.5 1.0 CG A:GLN105 4.9 15.4 1.0 CD A:GLN105 5.0 15.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite at 3.3 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 Hypothiocyanite at 3.3 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1003 b:14.1 occ:1.00 FE B:HEM1003 0.0 14.1 1.0 NA B:HEM1003 2.0 14.3 1.0 ND B:HEM1003 2.1 14.0 1.0 NC B:HEM1003 2.1 14.0 1.0 NB B:HEM1003 2.1 14.2 1.0 NE2 B:HIS351 2.6 8.2 1.0 O B:OSM3333 2.9 54.4 1.0 C1A B:HEM1003 3.0 14.2 1.0 C4D B:HEM1003 3.0 14.2 1.0 C4A B:HEM1003 3.1 14.1 1.0 C1D B:HEM1003 3.1 13.8 1.0 C4B B:HEM1003 3.1 14.2 1.0 C1C B:HEM1003 3.1 13.9 1.0 C4C B:HEM1003 3.1 13.9 1.0 C1B B:HEM1003 3.1 13.9 1.0 CHA B:HEM1003 3.4 14.4 1.0 CD2 B:HIS351 3.4 8.3 1.0 CHD B:HEM1003 3.5 14.0 1.0 CHC B:HEM1003 3.5 14.1 1.0 CHB B:HEM1003 3.5 13.9 1.0 CE1 B:HIS351 3.7 8.4 1.0 S B:OSM3333 4.0 54.6 1.0 C2A B:HEM1003 4.3 13.9 1.0 C3D B:HEM1003 4.3 14.1 1.0 C3A B:HEM1003 4.3 14.0 1.0 C2D B:HEM1003 4.3 13.8 1.0 C3B B:HEM1003 4.3 14.2 1.0 C2C B:HEM1003 4.3 13.9 1.0 C2B B:HEM1003 4.3 13.8 1.0 C3C B:HEM1003 4.3 13.8 1.0 NE2 B:GLN105 4.5 12.3 1.0 CG B:HIS351 4.6 7.9 1.0 NE2 B:HIS109 4.7 13.7 1.0 ND1 B:HIS351 4.7 8.1 1.0 CG B:GLN105 4.7 12.5 1.0 CD B:GLN105 4.9 12.5 1.0

G.Vikram, R.P.Singh, A.K.Singh, M.Sinha, A.Bhushan, P.Kaur, S.Sharma, T.P.Singh. Crystal Structure of the Complex of Goat Lactoperoxidase with Hypothiocyanite at 3.3 A Resolution To Be Published.