Calcium in PDB 6kcm: Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate, PDB code: 6kcm 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 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.471, 136.362, 139.140, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.6

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate 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 with Pterin and P-Hydrobenzoate (pdb code 6kcm). 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 with Pterin and P-Hydrobenzoate, PDB code: 6kcm:
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 with Pterin and P-Hydrobenzoate


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 with Pterin and P-Hydrobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca806 b:28.3 occ:1.00 O A:HOH980 2.1 18.7 1.0 O A:HOH960 2.2 29.0 1.0 O A:GLU42 2.3 24.0 1.0 O A:GLY46 2.3 20.9 1.0 OE2 A:GLU99 2.5 28.8 1.0 OE1 A:GLU42 2.5 28.2 1.0 OE1 A:GLU99 2.7 30.3 1.0 CD A:GLU99 2.9 32.5 1.0 C A:GLU42 3.3 24.9 1.0 C A:GLY46 3.3 21.1 1.0 CD A:GLU42 3.7 26.6 1.0 CA A:GLU42 3.9 25.8 1.0 N A:LYS47 4.1 19.8 1.0 CA A:LYS47 4.2 20.0 1.0 CB A:GLU42 4.2 26.1 1.0 CA A:GLY46 4.3 22.4 1.0 CG A:GLU99 4.3 33.1 1.0 N A:LYS43 4.5 26.5 1.0 CG A:GLU42 4.5 26.3 1.0 N A:GLY46 4.6 23.6 1.0 OE2 A:GLU42 4.6 25.2 1.0 CB A:GLU99 4.7 32.8 1.0 O A:GLU98 4.7 35.6 1.0 O A:HOH981 4.7 26.0 1.0 CB A:LYS47 4.8 22.3 1.0 CA A:GLU99 4.8 34.7 1.0 CA A:LYS43 4.8 27.4 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate


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 with Pterin and P-Hydrobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca806 b:41.0 occ:1.00 O B:HOH1002 2.1 30.3 1.0 O B:GLU42 2.2 38.0 1.0 OE2 B:GLU42 2.3 41.9 1.0 OE2 B:GLU99 2.4 56.9 1.0 O B:GLY46 2.5 31.8 1.0 OE1 B:GLU99 2.7 50.1 1.0 CD B:GLU99 2.9 56.1 1.0 CD B:GLU42 3.3 41.0 1.0 C B:GLU42 3.4 40.0 1.0 C B:GLY46 3.5 29.2 1.0 CG B:GLU42 3.8 37.4 1.0 CA B:GLU42 4.0 38.3 1.0 N B:LYS47 4.3 27.9 1.0 CA B:LYS47 4.3 28.2 1.0 CA B:GLY46 4.3 29.4 1.0 CG B:GLU99 4.4 58.4 1.0 OE1 B:GLU42 4.4 40.9 1.0 N B:LYS43 4.4 40.2 1.0 CB B:GLU42 4.5 39.4 1.0 N B:GLY46 4.6 30.7 1.0 CA B:GLU99 4.7 56.0 1.0 CA B:LYS43 4.8 41.4 1.0 CB B:GLU99 4.9 56.7 1.0 CB B:LYS47 4.9 26.6 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