Magnesium 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:

Calcium

(Ca)

2 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G/K540E with Pterin and P-Hydroxybenzoate, PDB code: 6kcl:
Jump to Magnesium binding site number: 1; 2;

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg805 b:24.6 occ:1.00 O1A A:ATP803 2.0 72.2 1.0 OD2 A:ASP208 2.0 40.0 1.0 OD1 A:ASP210 2.5 39.0 1.0 OD2 A:ASP210 2.5 36.4 1.0 OD1 A:ASP208 2.7 43.0 1.0 O A:HOH961 2.7 35.2 1.0 CG A:ASP208 2.7 37.9 1.0 O3B A:ATP803 2.9 85.5 1.0 CG A:ASP210 2.9 35.2 1.0 O1G A:ATP803 3.1 96.5 1.0 PA A:ATP803 3.2 74.7 1.0 O3A A:ATP803 3.5 74.6 1.0 PB A:ATP803 3.6 82.9 1.0 O2B A:ATP803 3.6 76.5 1.0 PG A:ATP803 3.6 96.3 1.0 O A:HOH903 3.7 36.3 1.0 O2A A:ATP803 4.1 74.1 1.0 O A:HOH956 4.1 45.0 1.0 CB A:ASP208 4.2 34.5 1.0 O3G A:ATP803 4.2 92.6 1.0 CB A:ASP210 4.4 30.8 1.0 O5' A:ATP803 4.4 62.6 1.0 O A:HOH932 4.6 36.8 1.0 NE2 A:HIS320 4.7 27.1 1.0 C5' A:ATP803 4.7 53.5 1.0 O2G A:ATP803 4.9 92.2 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg805 b:52.4 occ:1.00 OD2 B:ASP208 2.1 51.1 1.0 O2A B:ATP803 2.3 0.9 1.0 OD2 B:ASP210 2.4 79.6 1.0 O B:HOH966 2.7 54.9 1.0 CG B:ASP208 2.8 55.9 1.0 OD1 B:ASP208 2.8 56.3 1.0 OD1 B:ASP210 2.9 77.8 1.0 O3B B:ATP803 3.0 0.3 1.0 CG B:ASP210 3.0 76.2 1.0 PA B:ATP803 3.6 0.7 1.0 O1B B:ATP803 3.6 0.0 1.0 O3G B:ATP803 3.7 0.1 1.0 PB B:ATP803 3.7 1.0 1.0 PG B:ATP803 3.8 0.4 1.0 O3A B:ATP803 3.9 0.5 1.0 O2G B:ATP803 4.0 0.7 1.0 O B:HOH940 4.1 68.5 1.0 CB B:ASP208 4.3 54.0 1.0 O1A B:ATP803 4.4 0.8 1.0 CB B:ASP210 4.5 71.5 1.0 NE2 B:HIS320 4.5 87.6 1.0 O5' B:ATP803 4.8 1.0 1.0 C5' B:ATP803 4.9 96.5 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