Calcium in PDB 6jwt: Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate, PDB code: 6jwt 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)	47.26 / 2.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.627, 136.597, 138.518, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.3

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant 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 S436F/A437G/A613T Triple Mutant with Pteroate (pdb code 6jwt). 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 S436F/A437G/A613T Triple Mutant with Pteroate, PDB code: 6jwt:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant 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 S436F/A437G/A613T Triple Mutant with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca805 b:63.5 occ:1.00 O A:GLU42 2.5 42.3 1.0 OE2 A:GLU99 2.5 61.6 1.0 O A:GLY46 2.5 49.3 1.0 OE1 A:GLU42 2.6 62.6 1.0 OE1 A:GLU99 2.7 62.5 1.0 CD A:GLU99 2.9 58.4 1.0 C A:GLY46 3.2 46.4 1.0 C A:GLU42 3.6 53.0 1.0 CD A:GLU42 3.9 63.1 1.0 N A:LYS47 3.9 38.9 1.0 CA A:GLY46 4.0 45.3 1.0 CA A:LYS47 4.1 41.9 1.0 CA A:GLU42 4.2 54.9 1.0 CG A:GLU99 4.3 63.0 1.0 CB A:GLU42 4.5 54.7 1.0 CA A:GLU99 4.5 63.9 1.0 N A:GLY46 4.5 54.7 1.0 O A:GLU98 4.6 92.5 1.0 CB A:LYS47 4.7 41.4 1.0 CG A:GLU42 4.7 62.1 1.0 CB A:GLU99 4.7 60.9 1.0 N A:LYS43 4.8 49.8 1.0 OE2 A:GLU42 4.8 58.7 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant 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 S436F/A437G/A613T Triple Mutant with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca804 b:80.5 occ:1.00 OE1 B:GLU99 1.7 0.3 1.0 O B:GLY46 2.3 65.0 1.0 O B:GLU42 2.3 66.1 1.0 OE2 B:GLU42 2.4 78.6 1.0 CD B:GLU99 2.7 0.8 1.0 C B:GLY46 3.3 60.5 1.0 OE2 B:GLU99 3.3 0.0 1.0 C B:GLU42 3.6 75.7 1.0 CD B:GLU42 3.6 67.3 1.0 CG B:GLU99 3.8 0.4 1.0 N B:LYS47 4.2 55.4 1.0 CA B:GLY46 4.2 55.5 1.0 CG B:GLU42 4.3 57.4 1.0 CA B:LYS47 4.3 52.3 1.0 CB B:GLU99 4.4 91.4 1.0 CA B:GLU42 4.4 70.1 1.0 CA B:GLU99 4.5 83.3 1.0 N B:GLY46 4.5 51.6 1.0 OE1 B:GLU42 4.6 76.1 1.0 N B:LYS43 4.6 71.5 1.0 CA B:LYS43 4.8 66.5 1.0 CB B:LYS47 4.8 50.3 1.0 CG B:LYS47 4.9 55.5 1.0 O B:LYS43 4.9 65.4 1.0 O B:GLU98 4.9 80.9 1.0 CB B:GLU42 4.9 67.6 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