Magnesium in PDB 6jwr: Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pteroate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pteroate, PDB code: 6jwr 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 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.726, 137.006, 138.409, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 25.4

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type 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 Wild Type with Pteroate (pdb code 6jwr). 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 Wild Type with Pteroate, PDB code: 6jwr:
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 Wild Type 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 Wild Type with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:24.0 occ:1.00 O A:HOH950 2.1 25.4 1.0 OD2 A:ASP208 2.3 40.7 1.0 O A:HOH1011 2.4 37.6 1.0 N1 A:PH2805 2.5 53.9 1.0 O8 A:PH2805 2.7 50.9 1.0 O4 A:PH2805 3.0 56.4 1.0 O A:HOH979 3.0 44.0 1.0 C9 A:PH2805 3.3 50.8 1.0 CG A:ASP208 3.4 37.8 1.0 C8 A:PH2805 3.4 48.9 1.0 C2 A:PH2805 3.5 53.8 1.0 CB A:ASP208 3.7 35.4 1.0 C11 A:PH2805 3.7 54.3 1.0 MG A:MG804 4.2 31.6 1.0 OD2 A:ASP210 4.4 37.9 1.0 OD1 A:ASP208 4.5 41.3 1.0 CE2 A:PHE163 4.6 44.5 1.0 N7 A:PH2805 4.7 47.6 1.0 CD2 A:PHE163 4.7 44.3 1.0 C10 A:PH2805 4.8 50.3 1.0 CA A:GLY23 4.8 31.6 1.0 ND2 A:ASN21 4.8 31.2 1.0 O A:ASP208 4.9 37.3 1.0 C3 A:PH2805 4.9 51.2 1.0 CA A:ASP208 5.0 36.5 1.0 ND2 A:ASN165 5.0 32.3 1.0 OD1 A:ASP210 5.0 38.8 1.0 NH1 A:ARG326 5.0 59.8 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type 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 Wild Type with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg804 b:31.6 occ:1.00 O2P A:AMP802 1.8 65.2 1.0 O A:HOH901 2.0 43.5 1.0 OD1 A:ASP210 2.3 38.8 1.0 OD2 A:ASP208 2.6 40.7 1.0 OD1 A:ASP208 2.8 41.3 1.0 O A:HOH914 2.8 25.1 1.0 CG A:ASP208 3.0 37.8 1.0 CG A:ASP210 3.1 36.3 1.0 O4 A:PH2805 3.2 56.4 1.0 O A:HOH950 3.3 25.4 1.0 P A:AMP802 3.3 59.3 1.0 OD2 A:ASP210 3.3 37.9 1.0 O5' A:AMP802 3.9 55.8 1.0 O1P A:AMP802 4.2 48.8 1.0 C5' A:AMP802 4.2 53.5 1.0 O3P A:AMP802 4.2 57.9 1.0 MG A:MG803 4.2 24.0 1.0 NE2 A:HIS320 4.4 34.5 1.0 CB A:ASP210 4.5 33.1 1.0 CB A:ASP208 4.5 35.4 1.0 C11 A:PH2805 4.6 54.3 1.0 O A:HOH926 4.7 46.3 1.0 O A:HOH930 4.7 53.8 1.0 CE1 A:HIS320 5.0 34.9 1.0 O A:HOH979 5.0 44.0 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type 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 Wild Type with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg803 b:70.9 occ:1.00 O3P B:AMP802 1.9 0.5 1.0 OD2 B:ASP210 2.1 87.2 1.0 P B:AMP802 2.6 0.6 1.0 OD2 B:ASP208 2.6 67.8 1.0 O2P B:AMP802 2.8 0.0 1.0 CG B:ASP210 3.0 79.9 1.0 OD1 B:ASP208 3.1 75.3 1.0 O5' B:AMP802 3.1 0.0 1.0 CG B:ASP208 3.3 73.2 1.0 OD1 B:ASP210 3.3 79.9 1.0 C5' B:AMP802 3.6 96.0 1.0 NE2 B:HIS320 3.8 75.2 1.0 O1P B:AMP802 4.1 0.1 1.0 CB B:ASP210 4.4 72.7 1.0 CE1 B:HIS320 4.5 79.7 1.0 CB B:ASP208 4.8 77.4 1.0 CD2 B:HIS320 4.8 74.4 1.0 C4' B:AMP802 4.9 94.0 1.0 N3 B:AMP802 4.9 95.5 1.0 O B:HOH941 4.9 43.6 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