Iron in PDB 5hpw: Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination

The structure of Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination, PDB code: 5hpw was solved by R.P.Singh, A.Singh, P.Sharma, 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)	42.50 / 2.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	80.221, 82.588, 95.083, 80.91, 73.71, 89.96
R / Rfree (%)	26 / 31.1

The structure of Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Iron atom in the Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination (pdb code 5hpw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination, PDB code: 5hpw:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe610 b:42.4 occ:1.00 FE A:HEM610 0.0 42.4 1.0 ND A:HEM610 1.9 37.6 1.0 NA A:HEM610 2.0 39.1 1.0 NB A:HEM610 2.0 35.1 1.0 NC A:HEM610 2.1 37.3 1.0 NE2 A:HIS351 2.3 22.0 1.0 S1 A:3CJ609 2.7 55.5 1.0 C4D A:HEM610 2.9 41.8 1.0 C1D A:HEM610 2.9 35.3 1.0 C1A A:HEM610 3.0 41.7 1.0 CD2 A:HIS351 3.0 18.0 1.0 C4A A:HEM610 3.0 39.7 1.0 C4B A:HEM610 3.0 36.1 1.0 C1B A:HEM610 3.0 34.7 1.0 C4C A:HEM610 3.0 38.3 1.0 C1C A:HEM610 3.1 39.9 1.0 CHA A:HEM610 3.3 41.5 1.0 CHD A:HEM610 3.3 36.1 1.0 CHB A:HEM610 3.4 37.6 1.0 CHC A:HEM610 3.4 39.0 1.0 CE1 A:HIS351 3.4 30.7 1.0 C1 A:3CJ609 3.5 51.3 1.0 N1 A:3CJ609 3.9 55.2 1.0 C3D A:HEM610 4.1 38.9 1.0 C2D A:HEM610 4.1 35.0 1.0 C3A A:HEM610 4.2 41.8 1.0 C2A A:HEM610 4.2 37.7 1.0 CG A:HIS351 4.2 21.3 1.0 C2B A:HEM610 4.3 35.7 1.0 C3C A:HEM610 4.3 37.6 1.0 C3B A:HEM610 4.3 33.1 1.0 C2C A:HEM610 4.3 39.6 1.0 N2 A:3CJ609 4.3 50.5 1.0 NE2 A:GLN105 4.3 11.0 1.0 ND1 A:HIS351 4.4 24.6 1.0 CD2 A:LEU433 4.8 37.5 1.0 CG A:GLN105 4.8 12.6 1.0 CD A:GLN105 4.9 21.6 1.0 C2 A:3CJ609 5.0 52.4 1.0

Iron binding site 2 out of 4 in the Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe608 b:43.3 occ:1.00 FE B:HEM608 0.0 43.3 1.0 ND B:HEM608 1.9 42.6 1.0 NA B:HEM608 2.0 42.9 1.0 NC B:HEM608 2.1 40.6 1.0 NB B:HEM608 2.1 33.9 1.0 NE2 B:HIS351 2.4 22.4 1.0 S1 B:3CJ609 2.8 61.0 1.0 C4D B:HEM608 2.9 49.4 1.0 C1D B:HEM608 2.9 43.7 1.0 C1A B:HEM608 3.0 43.3 1.0 C4B B:HEM608 3.0 38.0 1.0 CD2 B:HIS351 3.0 18.7 1.0 C4A B:HEM608 3.0 41.8 1.0 C4C B:HEM608 3.0 40.4 1.0 C1C B:HEM608 3.1 37.8 1.0 C1B B:HEM608 3.1 36.0 1.0 CHA B:HEM608 3.3 48.9 1.0 CHD B:HEM608 3.4 41.4 1.0 CHC B:HEM608 3.4 38.2 1.0 CHB B:HEM608 3.5 37.6 1.0 CE1 B:HIS351 3.6 23.4 1.0 C1 B:3CJ609 3.6 51.1 1.0 N1 B:3CJ609 3.8 56.9 1.0 C3D B:HEM608 4.1 46.1 1.0 C2D B:HEM608 4.1 43.2 1.0 C2A B:HEM608 4.2 43.7 1.0 C3A B:HEM608 4.2 47.4 1.0 C2C B:HEM608 4.2 37.1 1.0 C3C B:HEM608 4.2 38.2 1.0 CG B:HIS351 4.3 30.7 1.0 C3B B:HEM608 4.3 37.3 1.0 C2B B:HEM608 4.3 37.0 1.0 ND1 B:HIS351 4.5 26.4 1.0 NE2 B:GLN105 4.6 19.2 1.0 N2 B:3CJ609 4.7 56.2 1.0 CD2 B:LEU433 4.7 30.2 1.0 C2 B:3CJ609 5.0 51.0 1.0

Iron binding site 3 out of 4 in the Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe610 b:48.5 occ:1.00 FE C:HEM610 0.0 48.5 1.0 ND C:HEM610 1.9 45.8 1.0 NA C:HEM610 2.0 40.5 1.0 NB C:HEM610 2.1 42.1 1.0 NC C:HEM610 2.1 41.5 1.0 NE2 C:HIS351 2.2 51.2 1.0 C4D C:HEM610 2.9 47.5 1.0 C1D C:HEM610 2.9 46.9 1.0 C1A C:HEM610 3.0 46.0 1.0 C4A C:HEM610 3.0 44.0 1.0 CD2 C:HIS351 3.0 46.7 1.0 C4B C:HEM610 3.0 38.9 1.0 C1B C:HEM610 3.0 45.8 1.0 C4C C:HEM610 3.1 41.5 1.0 C1C C:HEM610 3.1 47.3 1.0 S1 C:3CJ609 3.2 84.3 1.0 CE1 C:HIS351 3.2 49.9 1.0 CHA C:HEM610 3.3 48.8 1.0 CHD C:HEM610 3.4 43.2 1.0 CHC C:HEM610 3.4 43.0 1.0 CHB C:HEM610 3.4 45.4 1.0 C1 C:3CJ609 3.4 85.0 1.0 N2 C:3CJ609 3.5 79.4 1.0 NE2 C:GLN105 3.8 32.1 1.0 CG C:HIS351 4.1 44.4 1.0 C2A C:HEM610 4.2 48.0 1.0 ND1 C:HIS351 4.2 49.2 1.0 C3D C:HEM610 4.2 52.1 1.0 C2D C:HEM610 4.2 49.6 1.0 C3A C:HEM610 4.2 47.2 1.0 C2B C:HEM610 4.2 41.7 1.0 C3B C:HEM610 4.3 39.4 1.0 C2C C:HEM610 4.3 45.5 1.0 C3C C:HEM610 4.3 43.1 1.0 N1 C:3CJ609 4.4 83.1 1.0 C4 C:3CJ609 4.4 82.6 1.0 CD2 C:LEU433 4.9 26.1 1.0 CD C:GLN105 5.0 35.9 1.0 O1 C:3CJ609 5.0 83.2 1.0

Iron binding site 4 out of 4 in the Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe610 b:33.5 occ:1.00 FE D:HEM610 0.0 33.5 1.0 ND D:HEM610 1.9 22.0 1.0 NA D:HEM610 1.9 25.9 1.0 NC D:HEM610 2.0 23.9 1.0 NB D:HEM610 2.1 30.0 1.0 NE2 D:HIS351 2.3 23.8 1.0 S1 D:3CJ609 2.7 52.2 1.0 C1D D:HEM610 2.9 23.1 1.0 C4D D:HEM610 2.9 21.8 1.0 C4A D:HEM610 3.0 31.1 1.0 C1A D:HEM610 3.0 25.9 1.0 C4C D:HEM610 3.0 24.9 1.0 C4B D:HEM610 3.0 33.0 1.0 C1C D:HEM610 3.0 28.0 1.0 C1B D:HEM610 3.0 32.4 1.0 CD2 D:HIS351 3.1 17.4 1.0 CE1 D:HIS351 3.3 26.8 1.0 CHD D:HEM610 3.3 22.5 1.0 CHA D:HEM610 3.4 22.7 1.0 C1 D:3CJ609 3.4 47.8 1.0 CHB D:HEM610 3.4 30.1 1.0 CHC D:HEM610 3.4 30.7 1.0 N1 D:3CJ609 4.0 57.2 1.0 NE2 D:GLN105 4.1 13.9 1.0 N2 D:3CJ609 4.1 46.4 1.0 C2A D:HEM610 4.1 26.6 1.0 C3A D:HEM610 4.1 27.4 1.0 CG D:HIS351 4.1 28.9 1.0 C2D D:HEM610 4.1 22.1 1.0 C3D D:HEM610 4.2 22.9 1.0 ND1 D:HIS351 4.2 25.5 1.0 C2C D:HEM610 4.2 25.0 1.0 C3C D:HEM610 4.2 22.6 1.0 C2B D:HEM610 4.3 32.8 1.0 C3B D:HEM610 4.3 34.4 1.0 CD2 D:LEU433 4.9 19.5 1.0

R.P.Singh, A.Singh, P.Sharma, P.Kaur, S.Sharma, T.P.Singh. Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination To Be Published.