Calcium in PDB 6jwr: Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pteroate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pteroate, PDB code: 6jwr 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)	30.00 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.726, 137.006, 138.409, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 25.4

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type 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 Wild Type with Pteroate (pdb code 6jwr). 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 Wild Type with Pteroate, PDB code: 6jwr:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type 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 Wild Type with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca806 b:40.2 occ:1.00 O A:HOH988 2.2 28.1 1.0 O A:GLU42 2.3 25.5 1.0 OE2 A:GLU42 2.5 33.3 1.0 OE1 A:GLU99 2.6 56.2 1.0 O A:GLY46 2.6 29.3 1.0 CD A:GLU99 3.2 52.6 1.0 C A:GLU42 3.4 27.0 1.0 CD A:GLU42 3.4 32.0 1.0 CG A:GLU99 3.5 45.3 1.0 C A:GLY46 3.5 27.2 1.0 CG A:GLU42 3.7 30.4 1.0 CA A:GLU42 4.0 27.7 1.0 OE2 A:GLU99 4.2 62.7 1.0 N A:LYS47 4.3 26.1 1.0 CA A:LYS47 4.3 23.7 1.0 O A:HOH912 4.3 32.5 1.0 CB A:GLU99 4.4 42.1 1.0 CA A:GLY46 4.4 26.8 1.0 CA A:GLU99 4.4 40.4 1.0 CB A:GLU42 4.5 28.7 1.0 N A:LYS43 4.5 27.2 1.0 OE1 A:GLU42 4.6 34.5 1.0 O A:HOH932 4.7 31.9 1.0 N A:GLY46 4.8 29.1 1.0 CA A:LYS43 4.8 29.0 1.0 CB A:LYS47 4.9 22.6 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type 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 Wild Type with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca804 b:70.5 occ:1.00 OE1 B:GLU99 2.1 82.6 1.0 O B:GLY46 2.3 62.7 1.0 O B:GLU42 2.7 77.8 1.0 OE1 B:GLU42 3.1 69.7 1.0 CD B:GLU99 3.3 91.6 1.0 C B:GLY46 3.3 70.0 1.0 C B:GLU42 3.8 80.5 1.0 CD B:GLU42 3.8 73.1 1.0 OE2 B:GLU99 3.9 82.8 1.0 CA B:LYS47 4.0 65.7 1.0 N B:LYS47 4.0 70.0 1.0 OE2 B:GLU42 4.2 72.0 1.0 CB B:LYS47 4.3 67.5 1.0 CA B:GLY46 4.3 72.1 1.0 CA B:GLU42 4.4 79.9 1.0 CG B:GLU99 4.4 98.2 1.0 CA B:GLU99 4.6 0.4 1.0 CG B:LYS47 4.6 65.7 1.0 CB B:GLU42 4.7 79.1 1.0 N B:ASN100 4.8 0.6 1.0 N B:GLY46 4.9 76.7 1.0 CG B:GLU42 4.9 79.7 1.0 CB B:GLU99 4.9 0.3 1.0 N B:LYS43 4.9 79.4 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