Magnesium in PDB 6jws: Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Pteroate, PDB code: 6jws 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)	29.58 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.909, 136.761, 138.958, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.3

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G 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 A437G with Pteroate (pdb code 6jws). 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 A437G with Pteroate, PDB code: 6jws:
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 A437G 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 A437G with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:21.7 occ:1.00 O1A A:ATP802 1.9 98.6 1.0 OD2 A:ASP208 2.2 30.1 1.0 OD1 A:ASP210 2.3 32.1 1.0 O A:HOH954 2.3 42.0 1.0 O3G A:ATP802 2.4 97.5 1.0 OD1 A:ASP208 2.4 31.2 1.0 O A:HOH913 2.5 42.7 1.0 CG A:ASP208 2.6 27.4 1.0 CG A:ASP210 3.0 31.6 1.0 OD2 A:ASP210 3.1 31.4 1.0 PA A:ATP802 3.3 92.0 1.0 O2B A:ATP802 3.5 0.7 1.0 PG A:ATP802 3.6 0.0 1.0 O3B A:ATP802 3.7 0.9 1.0 O3A A:ATP802 3.8 89.8 1.0 C5' A:ATP802 3.9 76.4 1.0 PB A:ATP802 3.9 0.1 1.0 O5' A:ATP802 4.1 87.9 1.0 CB A:ASP208 4.2 25.5 1.0 O1G A:ATP802 4.3 0.6 1.0 O A:HOH1010 4.3 38.8 1.0 O2A A:ATP802 4.4 93.9 1.0 CB A:ASP210 4.5 28.2 1.0 NE2 A:HIS320 4.5 26.8 1.0 O A:HOH984 4.7 47.8 1.0 O2G A:ATP802 4.8 92.7 1.0 C2 A:ATP802 5.0 34.6 1.0 N3 A:ATP802 5.0 33.7 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G 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 A437G with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg803 b:25.5 occ:1.00 O1A B:ATP802 2.0 87.2 1.0 O B:HOH942 2.3 49.8 1.0 OD1 B:ASP210 2.3 33.2 1.0 O3G B:ATP802 2.4 81.2 1.0 OD1 B:ASP208 2.4 35.3 1.0 OD2 B:ASP208 2.7 37.8 1.0 CG B:ASP208 2.9 34.3 1.0 O3A B:ATP802 2.9 79.6 1.0 PA B:ATP802 3.0 88.2 1.0 CG B:ASP210 3.1 31.6 1.0 PG B:ATP802 3.1 96.3 1.0 OD2 B:ASP210 3.2 33.2 1.0 O1G B:ATP802 3.3 95.1 1.0 O3B B:ATP802 3.4 82.6 1.0 PB B:ATP802 3.7 77.4 1.0 O5' B:ATP802 3.9 75.9 1.0 O2B B:ATP802 4.0 81.1 1.0 C5' B:ATP802 4.0 66.6 1.0 O2A B:ATP802 4.1 88.5 1.0 CB B:ASP208 4.4 32.9 1.0 CB B:ASP210 4.6 29.1 1.0 O2G B:ATP802 4.6 81.8 1.0 O B:HOH974 4.6 42.6 1.0 NE2 B:HIS320 4.6 21.8 1.0 C2 B:ATP802 5.0 30.0 1.0 N3 B:ATP802 5.0 32.5 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G 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 A437G with Pteroate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg807 b:12.4 occ:1.00 O B:HOH910 2.2 17.4 1.0 OE2 B:GLU692 2.2 17.6 1.0 O B:MET648 2.2 32.4 1.0 OD1 B:ASP689 2.3 15.5 1.0 O B:HOH1044 2.4 42.7 1.0 CD B:GLU692 3.2 16.1 1.0 C B:MET648 3.4 35.5 1.0 CG B:ASP689 3.4 15.3 1.0 OE1 B:GLU692 3.6 15.1 1.0 CB B:ASP689 3.8 14.2 1.0 CA B:MET648 4.0 36.9 1.0 NH2 B:ARG608 4.1 15.7 1.0 CB B:MET648 4.2 37.8 1.0 CA B:ASP689 4.3 14.4 1.0 OD2 B:ASP689 4.5 14.8 1.0 N B:PHE649 4.5 36.4 1.0 CG B:GLU692 4.6 14.6 1.0 CA B:PHE649 4.8 42.0 1.0 CD1 B:ILE667 4.9 19.5 1.0 O B:HOH915 5.0 22.2 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