Calcium 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:

Iron

(Fe)

2 atoms

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium 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 Calcium binding site number: 1; 2;

Calcium 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 Calcium with other atoms in the Ca 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:Ca608 b:19.1 occ:1.00 O A:PHE186 2.2 21.6 1.0 OD1 A:ASP110 2.4 20.7 1.0 OG A:SER190 2.4 18.9 1.0 OG1 A:THR184 2.4 17.4 1.0 O A:THR184 2.4 18.6 1.0 OD1 A:ASP188 2.5 16.8 1.0 O A:ASP110 2.5 19.6 1.0 C A:ASP110 3.4 16.5 1.0 CG A:ASP188 3.4 18.4 1.0 C A:THR184 3.4 18.6 1.0 CB A:SER190 3.4 16.8 1.0 C A:PHE186 3.5 19.2 1.0 CG A:ASP110 3.6 19.9 1.0 CB A:THR184 3.6 17.7 1.0 OD2 A:ASP188 3.8 18.9 1.0 CA A:THR184 3.9 17.4 1.0 N A:ASP188 4.0 20.5 1.0 CA A:ASP110 4.0 16.0 1.0 N A:THR184 4.0 17.6 1.0 N A:SER190 4.2 16.9 1.0 N A:PHE186 4.2 20.5 1.0 CB A:ASP110 4.3 17.6 1.0 N A:LEU111 4.3 15.1 1.0 N A:LEU187 4.4 18.6 1.0 CA A:PHE186 4.4 19.3 1.0 CA A:SER190 4.4 16.7 1.0 N A:SER185 4.4 17.6 1.0 C A:SER185 4.5 18.4 1.0 CB A:ASP188 4.5 20.2 1.0 CA A:LEU187 4.5 18.0 1.0 OD2 A:ASP110 4.5 18.5 1.0 CA A:LEU111 4.5 14.8 1.0 O A:HOH873 4.6 18.7 1.0 CA A:ASP188 4.7 19.4 1.0 CG2 A:THR184 4.7 20.0 1.0 C A:LEU187 4.8 18.2 1.0 CG2 A:VAL183 4.9 19.1 1.0 CA A:SER185 4.9 18.6 1.0 CD2 A:LEU111 4.9 14.2 1.0 C A:ASP188 5.0 21.4 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca608 b:25.8 occ:1.00 O B:PHE186 2.2 25.1 1.0 OD1 B:ASP110 2.3 23.4 1.0 OG B:SER190 2.4 26.4 1.0 O B:THR184 2.4 20.8 1.0 O B:ASP110 2.4 19.9 1.0 OG1 B:THR184 2.5 27.0 1.0 OD1 B:ASP188 2.6 27.2 1.0 C B:ASP110 3.3 18.3 1.0 C B:THR184 3.3 23.2 1.0 C B:PHE186 3.5 20.1 1.0 CG B:ASP188 3.5 28.3 1.0 CG B:ASP110 3.5 21.0 1.0 CB B:SER190 3.5 22.6 1.0 CB B:THR184 3.7 26.2 1.0 CA B:THR184 3.8 23.6 1.0 OD2 B:ASP188 3.9 30.3 1.0 CA B:ASP110 3.9 19.3 1.0 N B:THR184 4.0 23.4 1.0 N B:ASP188 4.0 24.0 1.0 N B:PHE186 4.1 23.1 1.0 CB B:ASP110 4.2 19.8 1.0 N B:LEU111 4.2 21.0 1.0 N B:SER190 4.2 22.1 1.0 N B:LEU187 4.4 20.3 1.0 CA B:PHE186 4.4 22.9 1.0 N B:SER185 4.4 21.6 1.0 CA B:LEU111 4.4 17.6 1.0 CA B:SER190 4.5 22.6 1.0 OD2 B:ASP110 4.5 22.1 1.0 C B:SER185 4.5 20.0 1.0 O B:HOH819 4.5 26.1 1.0 CA B:LEU187 4.6 20.4 1.0 CB B:ASP188 4.6 27.6 1.0 CG2 B:VAL183 4.8 22.8 1.0 CA B:ASP188 4.8 25.1 1.0 CG2 B:THR184 4.8 29.0 1.0 CA B:SER185 4.8 20.2 1.0 C B:LEU187 4.9 21.7 1.0 CD2 B:LEU111 4.9 16.2 1.0 C B:VAL183 5.0 22.9 1.0

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