Calcium in PDB 6jwz: Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S Triple Mutant with Sdx-Dhp

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S Triple Mutant with Sdx-Dhp, PDB code: 6jwz 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)	29.57 / 2.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.198, 136.826, 138.690, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 25.5

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S Triple Mutant with Sdx-Dhp 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 S436F/A437G/A613S Triple Mutant with Sdx-Dhp (pdb code 6jwz). 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/A613S Triple Mutant with Sdx-Dhp, PDB code: 6jwz:
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/A613S Triple Mutant with Sdx-Dhp


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/A613S Triple Mutant with Sdx-Dhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca805 b:37.6 occ:1.00 O A:HOH964 2.2 38.5 1.0 O A:GLU42 2.3 30.7 1.0 OE1 A:GLU99 2.4 33.9 1.0 OE1 A:GLU42 2.4 41.0 1.0 O A:GLY46 2.5 23.6 1.0 OE2 A:GLU99 2.9 32.8 1.0 CD A:GLU99 3.0 32.4 1.0 C A:GLY46 3.3 23.7 1.0 C A:GLU42 3.4 32.6 1.0 CD A:GLU42 3.6 39.1 1.0 CA A:GLU42 4.0 32.4 1.0 CA A:GLY46 4.1 26.1 1.0 N A:LYS47 4.1 22.7 1.0 CA A:LYS47 4.2 22.8 1.0 CB A:GLU42 4.3 34.1 1.0 CG A:GLU99 4.3 31.6 1.0 OE2 A:GLU42 4.4 40.4 1.0 N A:LYS43 4.5 33.3 1.0 CG A:GLU42 4.5 36.7 1.0 N A:GLY46 4.6 30.7 1.0 CA A:GLU99 4.6 32.4 1.0 CB A:LYS47 4.7 23.2 1.0 CB A:GLU99 4.7 30.8 1.0 CA A:LYS43 4.9 33.8 1.0 O A:GLU98 4.9 43.2 1.0 O A:LYS43 4.9 32.5 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S Triple Mutant with Sdx-Dhp


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/A613S Triple Mutant with Sdx-Dhp within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca805 b:63.4 occ:1.00 OE1 B:GLU99 1.9 55.1 1.0 O B:HOH967 2.0 44.6 1.0 O B:GLY46 2.4 53.2 1.0 O B:GLU42 2.6 62.6 1.0 CD B:GLU99 2.8 65.0 1.0 OE2 B:GLU42 2.9 68.8 1.0 C B:GLY46 3.2 55.0 1.0 CG B:GLU99 3.2 67.7 1.0 CD B:GLU42 3.6 62.7 1.0 C B:GLU42 3.7 63.5 1.0 N B:LYS47 3.8 53.8 1.0 CA B:LYS47 3.8 50.8 1.0 OE2 B:GLU99 4.0 62.8 1.0 CG B:GLU42 4.0 58.3 1.0 CA B:GLY46 4.1 58.9 1.0 CB B:LYS47 4.2 49.8 1.0 CB B:GLU99 4.2 73.4 1.0 OE1 B:GLU42 4.4 62.6 1.0 CA B:GLU42 4.4 61.1 1.0 N B:GLY46 4.6 65.7 1.0 CA B:GLU99 4.7 80.4 1.0 N B:LYS43 4.8 66.0 1.0 CG B:LYS47 4.8 49.1 1.0 CB B:GLU42 4.8 61.1 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