Magnesium in PDB 6jww: Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Stz-Dhp

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Stz-Dhp, PDB code: 6jww 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 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	99.627, 136.122, 138.853, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23.4

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

Magnesium binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Stz-Dhp


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 S436F/A437G/A613T Triple Mutant with Stz-Dhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg804 b:17.8 occ:1.00 OD1 A:ASP210 2.1 34.2 1.0 O2G A:ATP803 2.1 84.5 1.0 OD2 A:ASP208 2.5 36.5 1.0 OD1 A:ASP208 2.6 38.6 1.0 O1B A:ATP803 2.6 77.6 1.0 O A:HOH961 2.7 46.9 1.0 O2A A:ATP803 2.8 74.8 1.0 CG A:ASP208 2.9 35.8 1.0 CG A:ASP210 3.1 31.8 1.0 PG A:ATP803 3.3 88.7 1.0 O3B A:ATP803 3.3 81.7 1.0 OD2 A:ASP210 3.4 33.2 1.0 PB A:ATP803 3.5 77.3 1.0 O5' A:ATP803 3.7 72.9 1.0 PA A:ATP803 3.7 78.3 1.0 O3A A:ATP803 4.0 77.4 1.0 O3G A:ATP803 4.0 87.9 1.0 CB A:ASP208 4.4 33.7 1.0 CB A:ASP210 4.4 28.2 1.0 O1G A:ATP803 4.4 82.0 1.0 NE2 A:HIS320 4.5 24.1 1.0 C2 A:ATP803 4.7 40.6 1.0 O4 A:PH2802 4.8 30.4 1.0 O2B A:ATP803 4.9 81.2 1.0 O A:ILE209 4.9 27.4 1.0 N3 A:ATP803 4.9 42.1 1.0 CA A:ASP210 4.9 26.0 1.0 C5' A:ATP803 4.9 62.4 1.0 O A:HOH904 4.9 22.1 1.0 C A:ILE209 5.0 27.0 1.0 N A:ASP210 5.0 26.5 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Stz-Dhp


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 S436F/A437G/A613T Triple Mutant with Stz-Dhp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg803 b:51.2 occ:1.00 O3P B:AMP802 1.9 86.7 1.0 OD1 B:ASP208 2.5 62.2 1.0 OD1 B:ASP210 2.7 54.8 1.0 OD2 B:ASP208 2.9 61.5 1.0 CG B:ASP208 3.0 60.8 1.0 P B:AMP802 3.1 88.0 1.0 NZ B:LYS185 3.3 65.3 1.0 CG B:ASP210 3.3 53.0 1.0 O5' B:AMP802 3.4 81.9 1.0 OD2 B:ASP210 3.5 52.0 1.0 O1P B:AMP802 3.6 85.1 1.0 C5' B:AMP802 3.7 77.6 1.0 O B:HOH955 4.0 55.8 1.0 O B:ILE209 4.1 49.0 1.0 C3' B:AMP802 4.2 75.6 1.0 O B:HOH911 4.3 50.5 1.0 O2P B:AMP802 4.4 82.7 1.0 CE B:LYS185 4.5 67.8 1.0 CB B:ASP208 4.5 58.1 1.0 O3' B:AMP802 4.5 79.0 1.0 C B:ILE209 4.5 47.7 1.0 CB B:ASP210 4.5 49.3 1.0 C4' B:AMP802 4.6 75.4 1.0 CA B:ASP210 4.7 46.4 1.0 N3 B:AMP802 4.7 62.0 1.0 N B:ASP210 4.7 47.5 1.0 OE1 B:GLU188 4.8 64.3 1.0 N B:ILE209 4.8 53.5 1.0 C2 B:AMP802 4.9 61.8 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