Calcium in PDB 6kcl: Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G/K540E with Pterin and P-Hydroxybenzoate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G/K540E with Pterin and P-Hydroxybenzoate, PDB code: 6kcl 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 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	99.323, 136.440, 137.699, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 24.3

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G/K540E with Pterin and P-Hydroxybenzoate also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G/K540E with Pterin and P-Hydroxybenzoate (pdb code 6kcl). 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/K540E with Pterin and P-Hydroxybenzoate, PDB code: 6kcl:
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/K540E with Pterin and P-Hydroxybenzoate


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/K540E with Pterin and P-Hydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca806 b:23.5 occ:1.00 O A:HOH998 2.2 20.4 1.0 O A:GLU42 2.3 21.7 1.0 OE1 A:GLU99 2.4 28.2 1.0 O A:HOH955 2.5 21.8 1.0 O A:GLY46 2.5 21.7 1.0 OE2 A:GLU99 2.6 28.3 1.0 OE1 A:GLU42 2.6 24.8 1.0 CD A:GLU99 2.8 28.8 1.0 C A:GLU42 3.3 21.8 1.0 C A:GLY46 3.5 21.9 1.0 CD A:GLU42 3.8 24.7 1.0 CA A:GLU42 3.9 21.7 1.0 CB A:GLU42 4.1 21.8 1.0 O A:HOH997 4.3 29.1 1.0 CA A:LYS47 4.3 19.7 1.0 N A:LYS47 4.3 20.3 1.0 CG A:GLU99 4.3 27.9 1.0 CA A:GLY46 4.4 21.7 1.0 N A:LYS43 4.5 22.2 1.0 CG A:GLU42 4.6 23.3 1.0 CA A:GLU99 4.7 26.1 1.0 OE2 A:GLU42 4.7 24.1 1.0 O A:GLU98 4.8 29.9 1.0 N A:GLY46 4.8 23.6 1.0 CA A:LYS43 4.8 22.3 1.0 CB A:GLU99 4.8 26.3 1.0 CB A:LYS47 4.9 19.0 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G/K540E with Pterin and P-Hydroxybenzoate


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/K540E with Pterin and P-Hydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca806 b:63.3 occ:1.00 O B:GLY46 2.1 61.7 1.0 O B:GLU42 2.3 66.6 1.0 OE2 B:GLU99 2.4 59.2 1.0 OE1 B:GLU99 2.5 58.4 1.0 OE2 B:GLU42 2.7 64.8 1.0 CD B:GLU99 2.8 64.5 1.0 C B:GLY46 3.1 60.9 1.0 C B:GLU42 3.4 70.8 1.0 CD B:GLU42 3.6 65.3 1.0 CG B:GLU42 3.8 61.5 1.0 N B:LYS47 4.0 57.3 1.0 CA B:GLU42 4.0 66.6 1.0 CA B:LYS47 4.0 53.3 1.0 CA B:GLY46 4.1 60.3 1.0 CG B:GLU99 4.3 71.0 1.0 CB B:GLU42 4.5 64.3 1.0 N B:LYS43 4.5 73.8 1.0 CB B:LYS47 4.5 54.2 1.0 N B:GLY46 4.5 57.9 1.0 OE1 B:GLU42 4.7 65.5 1.0 CA B:GLU99 4.8 87.0 1.0 CA B:LYS43 4.8 73.2 1.0 CB B:GLU99 4.9 78.8 1.0 CG B:LYS47 5.0 54.5 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