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

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate, PDB code: 6jwt 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)	47.26 / 2.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.627, 136.597, 138.518, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.3

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate 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 Pteroate (pdb code 6jwt). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate, PDB code: 6jwt:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate


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 Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:50.9 occ:1.00 OD1 A:ASP208 2.1 75.3 1.0 O1P A:AMP801 2.2 0.6 1.0 O A:HOH912 2.2 59.3 1.0 OD1 A:ASP210 2.3 69.3 1.0 OD2 A:ASP208 2.6 72.6 1.0 CG A:ASP208 2.7 63.9 1.0 CG A:ASP210 2.9 64.8 1.0 OD2 A:ASP210 2.9 72.2 1.0 P A:AMP801 3.2 0.0 1.0 O A:HOH968 3.2 66.9 1.0 MG A:MG803 3.4 67.9 1.0 O3P A:AMP801 3.4 0.0 1.0 O5' A:AMP801 3.5 0.0 1.0 CB A:ASP208 4.2 52.6 1.0 NE2 A:HIS320 4.2 52.6 1.0 CB A:ASP210 4.4 53.1 1.0 O A:HOH908 4.4 51.6 1.0 O2P A:AMP801 4.5 0.2 1.0 C5' A:AMP801 4.9 0.7 1.0 N3 A:AMP801 4.9 68.3 1.0 CE1 A:HIS320 5.0 47.5 1.0 C2 A:AMP801 5.0 64.5 1.0 CA A:ASP210 5.0 53.0 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate


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 Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:67.9 occ:1.00 O3P A:AMP801 2.1 0.0 1.0 O A:HOH968 2.3 66.9 1.0 P A:AMP801 3.1 0.0 1.0 O5' A:AMP801 3.2 0.0 1.0 MG A:MG802 3.4 50.9 1.0 O A:HOH912 3.6 59.3 1.0 C5' A:AMP801 3.6 0.7 1.0 O1P A:AMP801 3.8 0.6 1.0 OD2 A:ASP208 4.4 72.6 1.0 O2P A:AMP801 4.4 0.2 1.0 OD1 A:ASP208 4.6 75.3 1.0 CG A:ASP208 4.8 63.9 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613T Triple Mutant with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg802 b:44.8 occ:1.00 OD1 B:ASP210 2.0 83.2 1.0 O1B B:ATP801 2.2 0.0 1.0 OD1 B:ASP208 2.3 69.0 1.0 O1A B:ATP801 2.3 99.7 1.0 O B:HOH903 2.4 70.7 1.0 OD2 B:ASP208 2.6 65.8 1.0 CG B:ASP208 2.8 64.0 1.0 CG B:ASP210 2.9 68.7 1.0 PB B:ATP801 3.1 0.4 1.0 OD2 B:ASP210 3.3 70.3 1.0 PA B:ATP801 3.4 0.1 1.0 O3A B:ATP801 3.5 0.9 1.0 O2B B:ATP801 3.6 0.4 1.0 O B:HOH901 4.2 53.9 1.0 CB B:ASP208 4.3 59.4 1.0 CB B:ASP210 4.3 56.5 1.0 O2A B:ATP801 4.3 99.6 1.0 O3B B:ATP801 4.5 0.8 1.0 O5' B:ATP801 4.6 95.8 1.0 NE2 B:HIS320 4.6 56.5 1.0 O3G B:ATP801 4.7 0.0 1.0 CA B:ASP210 4.9 55.7 1.0 N3 B:ATP801 5.0 63.5 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