Calcium in PDB 6jws: Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate, PDB code: 6jws was solved by P.Chitnumsub, A.Jaruwat, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.58 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.909, 136.761, 138.958, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.3

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Calcium atom in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate (pdb code 6jws). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate, PDB code: 6jws:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca804 b:24.5 occ:1.00 OE2 A:GLU99 2.3 22.5 1.0 O A:HOH1077 2.3 14.0 1.0 O A:GLY46 2.4 17.7 1.0 OE1 A:GLU42 2.4 23.5 1.0 O A:GLU42 2.4 20.1 1.0 OE1 A:GLU99 2.6 23.4 1.0 CD A:GLU99 2.8 24.4 1.0 C A:GLY46 3.3 17.2 1.0 C A:GLU42 3.4 20.5 1.0 CD A:GLU42 3.6 23.2 1.0 CA A:GLU42 3.9 20.7 1.0 CA A:LYS47 4.1 16.5 1.0 N A:LYS47 4.2 16.0 1.0 CB A:GLU42 4.2 22.6 1.0 CG A:GLU99 4.2 24.6 1.0 CA A:GLY46 4.3 18.4 1.0 O A:HOH1088 4.3 40.5 1.0 O A:HOH1124 4.4 22.4 1.0 CG A:GLU42 4.4 23.3 1.0 O A:HOH1003 4.4 31.6 1.0 O A:HOH1049 4.5 31.1 1.0 OE2 A:GLU42 4.5 21.9 1.0 N A:LYS43 4.6 21.4 1.0 O A:HOH957 4.6 26.1 1.0 CB A:LYS47 4.7 17.6 1.0 N A:GLY46 4.7 19.4 1.0 CB A:GLU99 4.7 23.8 1.0 CA A:GLU99 4.8 26.2 1.0 CA A:LYS43 5.0 22.8 1.0 O A:GLU98 5.0 27.5 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca804 b:35.8 occ:1.00 O B:HOH1024 2.1 27.6 1.0 O B:GLU42 2.2 34.9 1.0 OE1 B:GLU99 2.3 49.2 1.0 O B:HOH1118 2.4 30.0 1.0 O B:GLY46 2.5 28.9 1.0 OE1 B:GLU42 2.5 38.5 1.0 OE2 B:GLU99 2.5 43.0 1.0 CD B:GLU99 2.7 48.4 1.0 C B:GLU42 3.3 37.4 1.0 C B:GLY46 3.5 28.4 1.0 CD B:GLU42 3.7 39.1 1.0 CA B:GLU42 3.9 36.6 1.0 CG B:GLU99 4.2 53.5 1.0 O B:HOH1086 4.2 33.6 1.0 CB B:GLU42 4.2 38.8 1.0 O B:HOH1109 4.3 43.5 1.0 CA B:GLY46 4.3 26.4 1.0 N B:LYS47 4.3 27.6 1.0 CA B:LYS47 4.4 26.6 1.0 N B:LYS43 4.4 37.2 1.0 CG B:GLU42 4.4 38.5 1.0 OE2 B:GLU42 4.5 40.6 1.0 N B:GLY46 4.6 27.5 1.0 O B:HOH1136 4.7 45.1 1.0 CA B:GLU99 4.8 52.8 1.0 CB B:GLU99 4.8 51.2 1.0 CA B:LYS43 4.8 36.9 1.0 CB B:LYS47 4.9 27.4 1.0 O B:LYS43 5.0 36.6 1.0

P.Chitnumsub, A.Jaruwat, Y.Talawanich, K.Noytanom, B.Liwnaree, S.Poen, Y.Yuthavong. The Structure of Plasmodium Falciparum Hydroxymethyldihydropterin Pyrophosphokinase-Dihydropteroate Synthase Reveals the Basis of Sulfa Resistance. Febs J. 2019.
ISSN: ISSN 1742-464X
PubMed: 31883412
DOI: 10.1111/FEBS.15196