Iron in PDB 5ff1: Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution

The structure of Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution, PDB code: 5ff1 was solved by R.P.Singh, A.Singh, H.Sirohi, A.K.Singh, 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)	40.43 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	80.310, 93.020, 81.530, 90.00, 89.97, 90.00
R / Rfree (%)	17.7 / 22.6

The structure of Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Iron atom in the Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution (pdb code 5ff1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution, PDB code: 5ff1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe607 b:16.5 occ:1.00 FE A:HEM607 0.0 16.5 1.0 ND A:HEM607 2.0 18.2 1.0 NA A:HEM607 2.0 17.6 1.0 NC A:HEM607 2.1 16.5 1.0 NB A:HEM607 2.1 18.1 1.0 NE2 A:HIS351 2.1 21.3 1.0 S2 A:MMZ602 2.4 31.0 0.5 C4D A:HEM607 2.9 14.8 1.0 C1D A:HEM607 3.0 16.8 1.0 C1A A:HEM607 3.0 15.8 1.0 C1B A:HEM607 3.0 16.2 1.0 C4B A:HEM607 3.0 16.6 1.0 C4A A:HEM607 3.1 17.4 1.0 C4C A:HEM607 3.1 15.9 1.0 CD2 A:HIS351 3.1 20.4 1.0 C1C A:HEM607 3.1 16.0 1.0 CE1 A:HIS351 3.2 18.8 1.0 CHA A:HEM607 3.4 16.3 1.0 CHB A:HEM607 3.4 16.5 1.0 CHC A:HEM607 3.4 16.0 1.0 CHD A:HEM607 3.4 16.3 1.0 C3A A:MMZ601 3.6 35.5 0.5 C1A A:MMZ601 3.6 38.0 0.5 C2 A:MMZ602 3.7 28.4 0.5 C2A A:HEM607 4.2 16.4 1.0 C2B A:HEM607 4.2 16.4 1.0 C3D A:HEM607 4.2 15.1 1.0 C2D A:HEM607 4.2 16.2 1.0 C3A A:HEM607 4.2 16.9 1.0 CG A:HIS351 4.2 18.2 1.0 C3C A:HEM607 4.2 15.4 1.0 C3B A:HEM607 4.3 16.3 1.0 C2C A:HEM607 4.3 16.3 1.0 ND1 A:HIS351 4.3 19.9 1.0 NE2 A:GLN105 4.4 11.2 1.0 N1 A:MMZ602 4.4 31.5 0.5 N3 A:MMZ601 4.6 34.9 0.5 N1 A:MMZ601 4.7 41.5 0.5 N3 A:MMZ602 4.7 29.7 0.5 CD2 A:LEU433 4.8 15.0 1.0 C4 A:MMZ602 4.9 29.8 0.5

Iron binding site 2 out of 2 in the Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Two Way Mode of Binding of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases: Structure of the Complex of Lactoperoxidase with Methimazole at 1.97 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe607 b:15.6 occ:1.00 FE B:HEM607 0.0 15.6 1.0 ND B:HEM607 1.9 15.1 1.0 NA B:HEM607 2.0 16.3 1.0 NC B:HEM607 2.1 14.9 1.0 NB B:HEM607 2.1 17.0 1.0 NE2 B:HIS351 2.1 20.8 1.0 S2 B:MMZ601 2.7 27.7 0.5 C1D B:HEM607 2.9 14.2 1.0 C4D B:HEM607 2.9 13.2 1.0 C1A B:HEM607 3.0 15.7 1.0 C4B B:HEM607 3.0 14.2 1.0 C4A B:HEM607 3.0 15.9 1.0 C1B B:HEM607 3.0 15.5 1.0 C4C B:HEM607 3.1 13.6 1.0 CD2 B:HIS351 3.1 17.8 1.0 C1C B:HEM607 3.1 14.5 1.0 CE1 B:HIS351 3.2 19.5 1.0 CHD B:HEM607 3.4 13.4 1.0 CHA B:HEM607 3.4 14.9 1.0 CHB B:HEM607 3.4 14.7 1.0 CHC B:HEM607 3.4 14.2 1.0 C3A B:MMZ613 3.7 27.3 0.5 C2 B:MMZ601 3.8 28.2 0.5 C1A B:MMZ613 3.9 28.3 0.5 C2D B:HEM607 4.2 15.1 1.0 C3D B:HEM607 4.2 14.5 1.0 C2A B:HEM607 4.2 16.4 1.0 C3A B:HEM607 4.2 16.1 1.0 CG B:HIS351 4.2 16.9 1.0 ND1 B:HIS351 4.3 16.5 1.0 C2B B:HEM607 4.3 15.5 1.0 C2C B:HEM607 4.3 13.3 1.0 C3B B:HEM607 4.3 15.5 1.0 C3C B:HEM607 4.3 13.7 1.0 N1 B:MMZ601 4.3 30.6 0.5 NE2 B:GLN105 4.5 15.7 1.0 N3 B:MMZ613 4.7 26.1 0.5 N3 B:MMZ601 4.8 27.5 0.5 CD2 B:LEU433 4.8 13.0 1.0 N1 B:MMZ613 4.9 31.2 0.5

R.P.Singh, A.Singh, H.V.Sirohi, A.K.Singh, P.Kaur, S.Sharma, T.P.Singh. Dual Binding Mode of Antithyroid Drug Methimazole to Mammalian Heme Peroxidases - Structural Determination of the Lactoperoxidase-Methimazole Complex at 1.97 Angstrom Resolution. Febs Open Bio V. 6 640 2016.
ISSN: ESSN 2211-5463
PubMed: 27398304
DOI: 10.1002/2211-5463.12051