Calcium 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:

Iron

(Fe)

4 atoms

The binding sites of Calcium 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 Calcium atom.
In total 4 binding sites of Calcium where determined in the Mode of Binding of Antithyroid Drug, Propylthiouracil to Lactoperoxidase: Binding Studies and Structure Determination, PDB code: 5hpw:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium 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 Calcium with other atoms in the Ca 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:Ca605 b:43.0 occ:1.00 O A:THR184 2.3 28.0 1.0 OD1 A:ASP110 2.6 29.2 1.0 OG1 A:THR184 2.6 30.7 1.0 O A:PHE186 2.6 36.0 1.0 OG A:SER190 2.6 34.7 1.0 O A:ASP110 2.7 34.7 1.0 OD1 A:ASP188 2.9 22.2 1.0 C A:THR184 3.2 32.0 1.0 CB A:SER190 3.4 31.4 1.0 CG A:ASP188 3.5 21.1 1.0 C A:ASP110 3.6 28.0 1.0 OD2 A:ASP188 3.6 18.0 1.0 CB A:THR184 3.7 37.3 1.0 CA A:THR184 3.7 32.1 1.0 N A:THR184 3.7 26.9 1.0 CG A:ASP110 3.8 32.2 1.0 C A:PHE186 3.8 27.3 1.0 N A:ASP188 4.1 34.4 1.0 N A:SER190 4.2 32.7 1.0 N A:PHE186 4.3 29.3 1.0 CA A:ASP110 4.3 23.5 1.0 CA A:SER190 4.3 36.0 1.0 N A:SER185 4.4 32.2 1.0 O A:HOH716 4.4 18.6 1.0 C A:SER185 4.5 32.7 1.0 N A:LEU111 4.5 25.8 1.0 CB A:ASP110 4.6 27.3 1.0 CA A:PHE186 4.6 29.2 1.0 CA A:LEU111 4.6 24.1 1.0 OD2 A:ASP110 4.6 30.5 1.0 CB A:ASP188 4.7 25.3 1.0 CG2 A:THR184 4.8 36.8 1.0 N A:LEU187 4.8 32.0 1.0 CA A:ASP188 4.8 30.4 1.0 CA A:SER185 4.9 28.1 1.0 O A:SER185 4.9 37.6 1.0 CA A:LEU187 4.9 30.6 1.0 CB A:VAL183 4.9 25.1 1.0 C A:VAL183 4.9 29.6 1.0 CG2 A:VAL183 4.9 28.3 1.0 C A:ASP188 5.0 27.3 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca604 b:44.9 occ:1.00 O B:ASP110 2.5 41.1 1.0 O B:THR184 2.6 29.8 1.0 O B:PHE186 2.6 39.7 1.0 OG1 B:THR184 2.6 36.8 1.0 OD1 B:ASP110 2.6 35.8 1.0 OD1 B:ASP188 2.8 22.5 1.0 OG B:SER190 3.0 47.1 1.0 C B:ASP110 3.2 33.8 1.0 C B:THR184 3.4 32.0 1.0 CG B:ASP110 3.7 39.8 1.0 C B:PHE186 3.7 35.8 1.0 CG B:ASP188 3.8 37.8 1.0 CB B:SER190 3.8 52.7 1.0 CB B:THR184 3.8 34.7 1.0 N B:THR184 3.8 33.4 1.0 CA B:THR184 3.9 34.2 1.0 CA B:ASP110 3.9 30.1 1.0 N B:LEU111 4.0 32.9 1.0 OD2 B:ASP188 4.1 48.5 1.0 CB B:ASP110 4.2 32.2 1.0 N B:PHE186 4.2 35.9 1.0 N B:ASP188 4.2 40.5 1.0 N B:SER190 4.3 54.4 1.0 CA B:LEU111 4.3 31.9 1.0 O B:HOH725 4.5 8.4 1.0 N B:SER185 4.5 31.6 1.0 CA B:PHE186 4.6 34.9 1.0 N B:LEU187 4.6 33.6 1.0 CA B:LEU187 4.6 34.7 1.0 CB B:VAL183 4.6 34.6 1.0 C B:SER185 4.6 37.2 1.0 CA B:SER190 4.6 53.4 1.0 CG2 B:THR184 4.7 33.6 1.0 CG2 B:VAL183 4.8 41.3 1.0 OD2 B:ASP110 4.8 33.4 1.0 C B:VAL183 4.8 33.6 1.0 N B:ALA189 4.8 54.3 1.0 CA B:SER185 4.9 32.0 1.0 C B:LEU187 4.9 37.0 1.0 C B:LEU111 5.0 38.8 1.0 O B:LEU111 5.0 39.2 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca605 b:46.5 occ:1.00 O C:PHE186 2.4 31.8 1.0 OD1 C:ASP110 2.6 43.8 1.0 O C:THR184 2.7 37.2 1.0 O C:ASP110 2.7 31.0 1.0 OD1 C:ASP188 2.7 34.2 1.0 OG1 C:THR184 2.8 30.3 1.0 OG C:SER190 2.9 50.7 1.0 C C:ASP110 3.2 30.9 1.0 C C:PHE186 3.4 39.7 1.0 C C:THR184 3.5 36.1 1.0 CG C:ASP110 3.5 38.6 1.0 CG C:ASP188 3.6 33.3 1.0 CB C:SER190 3.6 42.9 1.0 N C:ASP188 3.8 34.1 1.0 N C:LEU111 3.9 31.9 1.0 CA C:ASP110 3.9 30.5 1.0 N C:PHE186 3.9 38.2 1.0 CB C:THR184 4.0 34.7 1.0 CA C:LEU111 4.1 28.6 1.0 CA C:THR184 4.2 37.0 1.0 N C:LEU187 4.2 37.9 1.0 C C:SER185 4.2 38.4 1.0 OD2 C:ASP188 4.2 39.8 1.0 CB C:ASP110 4.2 33.0 1.0 CA C:LEU187 4.2 36.7 1.0 N C:THR184 4.3 33.3 1.0 N C:SER185 4.3 32.9 1.0 CA C:PHE186 4.3 38.4 1.0 OD2 C:ASP110 4.3 42.4 1.0 CA C:SER185 4.5 39.4 1.0 CB C:ASP188 4.5 36.0 1.0 O C:LEU111 4.5 37.9 1.0 N C:SER190 4.5 41.8 1.0 C C:LEU187 4.6 36.4 1.0 O C:SER185 4.6 34.0 1.0 O C:HOH702 4.6 7.2 1.0 C C:LEU111 4.7 33.0 1.0 CA C:SER190 4.7 39.9 1.0 CA C:ASP188 4.7 37.6 1.0 CG2 C:VAL183 4.8 34.8 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca605 b:36.3 occ:1.00 O D:THR184 2.4 31.9 1.0 OD1 D:ASP110 2.5 33.9 1.0 O D:PHE186 2.6 23.3 1.0 OG1 D:THR184 2.6 46.1 1.0 OG D:SER190 2.7 40.7 1.0 O D:ASP110 2.8 34.1 1.0 OD1 D:ASP188 2.9 26.0 1.0 C D:THR184 3.0 33.5 1.0 CB D:THR184 3.2 35.8 1.0 C D:ASP110 3.4 29.1 1.0 CA D:THR184 3.4 33.8 1.0 CG D:ASP188 3.5 26.7 1.0 C D:PHE186 3.5 21.2 1.0 CG D:ASP110 3.6 29.5 1.0 CB D:SER190 3.6 40.6 1.0 OD2 D:ASP188 3.7 32.2 1.0 N D:THR184 3.8 24.9 1.0 N D:PHE186 3.8 32.5 1.0 N D:SER185 3.9 33.5 1.0 N D:ASP188 3.9 27.0 1.0 CA D:ASP110 4.1 29.3 1.0 N D:LEU111 4.2 32.3 1.0 C D:SER185 4.2 30.1 1.0 CB D:ASP110 4.3 31.2 1.0 CA D:PHE186 4.3 25.6 1.0 CA D:SER185 4.4 29.7 1.0 N D:LEU187 4.5 27.5 1.0 CA D:LEU187 4.5 29.9 1.0 CA D:LEU111 4.5 21.6 1.0 OD2 D:ASP110 4.5 27.1 1.0 CB D:ASP188 4.6 32.3 1.0 N D:SER190 4.6 30.3 1.0 CG2 D:THR184 4.7 34.3 1.0 CA D:SER190 4.7 33.7 1.0 CA D:ASP188 4.7 33.2 1.0 C D:VAL183 4.7 24.3 1.0 C D:LEU187 4.8 27.5 1.0 O D:HOH705 4.9 24.0 1.0 O D:SER185 4.9 26.2 1.0 CB D:PHE186 5.0 26.7 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.