Calcium in PDB 6kck: Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pterin and P-Hydroxybenzoate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pterin and P-Hydroxybenzoate, PDB code: 6kck 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 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	101.494, 137.219, 139.294, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.5

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pterin and P-Hydroxybenzoate 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 Pterin and P-Hydroxybenzoate (pdb code 6kck). 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 Pterin and P-Hydroxybenzoate, PDB code: 6kck:
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 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 Wild Type with Pterin and P-Hydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca805 b:34.2 occ:1.00 O A:HOH1022 2.2 31.4 1.0 O A:GLU42 2.3 27.2 1.0 OE2 A:GLU42 2.5 36.2 1.0 OE1 A:GLU99 2.5 35.4 1.0 O A:GLY46 2.5 24.4 1.0 OE2 A:GLU99 2.7 32.8 1.0 CD A:GLU99 2.9 33.7 1.0 O A:HOH1007 3.1 47.9 1.0 CD A:GLU42 3.3 34.2 1.0 C A:GLU42 3.4 26.4 1.0 C A:GLY46 3.4 23.2 1.0 CG A:GLU42 3.6 28.4 1.0 CA A:GLU42 4.0 25.0 1.0 CA A:GLY46 4.2 24.0 1.0 N A:LYS47 4.3 23.5 1.0 CA A:LYS47 4.3 23.3 1.0 CG A:GLU99 4.3 34.9 1.0 CB A:GLU42 4.4 26.5 1.0 O A:HOH957 4.4 38.1 1.0 OE1 A:GLU42 4.4 32.3 1.0 O A:GLU98 4.5 43.6 1.0 N A:LYS43 4.5 25.6 1.0 CA A:GLU99 4.6 33.3 1.0 N A:GLY46 4.6 26.1 1.0 CB A:LYS47 4.7 23.2 1.0 CB A:GLU99 4.8 33.2 1.0 CA A:LYS43 4.8 26.3 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type 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 Wild Type with Pterin and P-Hydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca806 b:67.2 occ:1.00 OE2 B:GLU99 2.3 85.9 1.0 O B:GLY46 2.5 52.0 1.0 O B:GLU42 2.5 50.0 1.0 O B:HOH998 2.5 53.7 1.0 C B:GLY46 3.3 52.2 1.0 CD B:GLU99 3.5 92.4 1.0 C B:GLU42 3.6 55.8 1.0 OE2 B:GLU42 3.8 67.0 1.0 CG B:GLU42 3.9 63.0 1.0 N B:LYS47 4.1 51.4 1.0 CA B:GLY46 4.1 51.8 1.0 CD B:GLU42 4.2 68.3 1.0 CA B:LYS47 4.2 48.4 1.0 CA B:GLU42 4.2 56.3 1.0 OE1 B:GLU99 4.3 91.4 1.0 CG B:GLU99 4.4 92.3 1.0 CA B:GLU99 4.5 87.2 1.0 N B:GLY46 4.5 53.0 1.0 CB B:GLU42 4.6 58.7 1.0 N B:ASN100 4.6 89.1 1.0 CB B:LYS47 4.7 47.5 1.0 N B:LYS43 4.8 56.3 1.0 CB B:GLU99 4.9 90.1 1.0 CG B:LYS47 5.0 46.5 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