Calcium in PDB 5tiw: Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex

The structure of Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex, PDB code: 5tiw was solved by A.B.Taylor, P.J.Hart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.71 / 1.66
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.670, 139.416, 49.560, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.3

The binding sites of Calcium atom in the Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex (pdb code 5tiw). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex, PDB code: 5tiw:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:31.3 occ:0.47 O A:LYS76 2.3 36.1 1.0 OG A:SER79 2.3 32.3 1.0 O A:HOH531 2.4 53.3 1.0 O A:THR74 2.4 32.7 1.0 O A:HOH498 2.7 40.3 1.0 C A:THR74 3.4 27.0 1.0 C A:LYS76 3.5 35.0 1.0 CB A:SER79 3.6 22.9 1.0 N A:SER79 3.9 38.7 1.0 CA A:THR74 3.9 25.1 1.0 O A:THR77 4.1 38.1 1.0 N A:LYS76 4.1 33.3 1.0 C A:THR77 4.2 38.2 1.0 C A:HIS75 4.3 41.1 1.0 O A:GLU73 4.3 26.7 1.0 CA A:SER79 4.3 32.5 1.0 CA A:LYS76 4.3 35.1 1.0 N A:HIS75 4.4 27.7 1.0 N A:THR77 4.5 40.0 1.0 CA A:THR77 4.6 34.3 1.0 O A:HIS75 4.6 34.9 1.0 CA A:HIS75 4.7 34.3 1.0 N A:THR78 4.7 35.1 1.0 O A:HOH540 4.7 57.5 1.0 CB A:THR74 4.7 26.5 1.0 C A:THR78 4.8 36.1 1.0 CB A:LYS76 4.9 35.5 1.0

Calcium binding site 2 out of 5 in the Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:21.9 occ:0.57 O21 A:BCN306 2.1 38.4 1.0 OE1 A:GLU185 2.2 22.0 1.0 OE2 A:GLU189 2.2 26.7 1.0 O A:HOH522 2.2 32.6 1.0 O A:HOH477 2.2 22.0 1.0 O A:HOH420 2.3 26.4 1.0 C2 A:BCN306 3.0 41.1 1.0 O22 A:BCN306 3.0 40.8 1.0 CD A:GLU189 3.2 31.6 1.0 CD A:GLU185 3.3 23.7 1.0 OE1 A:GLU189 3.4 27.4 1.0 CG A:GLU185 4.0 17.6 1.0 OE2 A:GLU185 4.4 22.2 1.0 C1 A:BCN306 4.4 33.3 1.0 CG A:GLU189 4.5 22.6 1.0 O A:HOH501 4.7 50.0 1.0

Calcium binding site 3 out of 5 in the Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca305 b:28.8 occ:0.76 O22 A:BCN306 2.3 40.8 1.0 O6 A:BCN306 2.3 41.4 1.0 O4 A:BCN306 2.4 38.1 1.0 O A:HOH501 2.4 50.0 1.0 O A:HOH529 2.5 47.5 1.0 N1 A:BCN306 2.6 36.1 1.0 C2 A:BCN306 3.1 41.1 1.0 C4 A:BCN306 3.3 39.5 1.0 C1 A:BCN306 3.3 33.3 1.0 C5 A:BCN306 3.3 46.2 1.0 C6 A:BCN306 3.3 49.3 1.0 C3 A:BCN306 3.5 38.6 1.0 O21 A:BCN306 4.3 38.4 1.0 O A:HOH477 4.5 22.0 1.0 O A:HOH522 4.6 32.6 1.0

Calcium binding site 4 out of 5 in the Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca307 b:40.9 occ:0.61 OD1 B:ASP159 2.5 66.2 1.0 O A:ASP214 2.6 41.4 1.0 O B:GLY157 2.6 41.9 1.0 OD2 B:ASP159 2.9 53.0 1.0 CG B:ASP159 3.0 54.0 1.0 C A:ASP214 3.6 37.9 1.0 C B:GLY157 3.7 38.4 1.0 O B:HOH713 3.9 35.3 1.0 O B:HOH688 4.0 49.3 1.0 CA A:ASP214 4.3 22.9 1.0 O A:GLY213 4.3 35.9 1.0 CA B:GLY157 4.3 37.8 1.0 O A:HOH480 4.4 39.3 1.0 N A:GLY215 4.5 32.6 1.0 CB B:ASP159 4.5 45.8 1.0 N B:ASP159 4.6 40.6 1.0 N B:ILE158 4.6 33.5 1.0 CA A:GLY215 4.6 26.7 1.0 C B:ILE158 4.6 44.2 1.0 CA B:ILE158 4.9 33.9 1.0 O A:HOH523 4.9 29.4 1.0 CA B:ASP159 5.0 43.6 1.0

Calcium binding site 5 out of 5 in the Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Schistosoma Haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca303 b:28.9 occ:0.45 O B:HOH708 2.3 35.1 1.0 O B:HOH734 2.3 46.7 1.0 O B:LYS76 2.3 31.0 1.0 OG B:SER79 2.4 29.4 1.0 O B:THR74 2.6 28.3 1.0 C B:LYS76 3.6 20.7 1.0 CB B:SER79 3.6 23.1 1.0 C B:THR74 3.6 25.9 1.0 N B:SER79 4.0 25.1 1.0 N B:LYS76 4.1 24.6 1.0 CA B:THR74 4.1 21.4 1.0 O B:THR77 4.3 28.1 1.0 O B:GLU73 4.3 25.9 1.0 CA B:SER79 4.3 21.5 1.0 C B:THR77 4.4 24.1 1.0 C B:HIS75 4.4 34.8 1.0 CA B:LYS76 4.4 23.5 1.0 O B:HOH715 4.5 54.6 1.0 N B:THR77 4.6 29.1 1.0 N B:HIS75 4.6 24.7 1.0 CA B:THR77 4.7 28.8 1.0 O B:HIS75 4.8 33.3 1.0 N B:THR78 4.8 27.6 1.0 CA B:HIS75 4.9 25.0 1.0 CB B:LYS76 5.0 25.1 1.0 C B:THR78 5.0 25.4 1.0

A.B.Taylor, K.M.Roberts, X.Cao, N.E.Clark, S.P.Holloway, E.Donati, C.M.Polcaro, L.Pica-Mattoccia, R.S.Tarpley, S.F.Mchardy, D.Cioli, P.T.Loverde, P.F.Fitzpatrick, P.J.Hart. Structural and Enzymatic Insights Into Species-Specific Resistance to Schistosome Parasite Drug Therapy. J. Biol. Chem. V. 292 11154 2017.
ISSN: ESSN 1083-351X
PubMed: 28536265
DOI: 10.1074/JBC.M116.766527