Magnesium in PDB 6jwy: Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Sdx- Dhp

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Sdx- Dhp, PDB code: 6jwy 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)	28.95 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	98.433, 137.153, 137.738, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 22.1

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Sdx- Dhp also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Sdx- Dhp (pdb code 6jwy). 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 Sdx- Dhp, PDB code: 6jwy:
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 Sdx- 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 A437G with Sdx- Dhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg804 b:79.6 occ:1.00 O A:HOH910 2.5 36.4 1.0 O1A A:ATP803 2.6 82.5 1.0 OD1 A:ASP208 2.6 41.1 1.0 O2A A:ATP803 2.6 89.7 1.0 OE2 A:GLU188 2.9 47.4 1.0 O A:HOH1047 2.9 55.9 1.0 OE1 A:GLU188 3.0 51.3 1.0 PA A:ATP803 3.1 87.2 1.0 NZ A:LYS185 3.1 39.4 1.0 CD A:GLU188 3.3 44.8 1.0 CG A:ASP208 3.6 37.7 1.0 MG A:MG805 4.1 27.1 1.0 CE A:LYS185 4.1 42.4 1.0 CA A:ASP208 4.2 33.4 1.0 CB A:ASP208 4.2 33.0 1.0 O5' A:ATP803 4.2 81.3 1.0 O3A A:ATP803 4.3 94.9 1.0 N A:ILE209 4.4 30.4 1.0 O A:ILE209 4.6 25.6 1.0 OD1 A:ASP210 4.6 38.0 1.0 O2B A:ATP803 4.6 0.0 1.0 OD2 A:ASP208 4.6 45.6 1.0 CG A:GLU188 4.7 41.7 1.0 C A:ASP208 4.8 32.2 1.0 O A:ILE207 4.8 42.9 1.0 CD A:LYS185 4.9 39.8 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Sdx- 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 A437G with Sdx- Dhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg805 b:27.1 occ:1.00 OD1 A:ASP210 2.2 38.0 1.0 O2B A:ATP803 2.2 0.0 1.0 O1A A:ATP803 2.3 82.5 1.0 O A:HOH922 2.3 46.8 1.0 OD1 A:ASP208 2.4 41.1 1.0 O A:HOH992 2.4 32.1 1.0 OD2 A:ASP208 2.5 45.6 1.0 OD2 A:ASP210 2.8 34.8 1.0 CG A:ASP208 2.8 37.7 1.0 CG A:ASP210 2.8 35.1 1.0 PB A:ATP803 3.5 0.0 1.0 PA A:ATP803 3.6 87.2 1.0 O3A A:ATP803 3.8 94.9 1.0 O1G A:ATP803 3.9 0.0 1.0 O3B A:ATP803 4.0 0.0 1.0 MG A:MG804 4.1 79.6 1.0 O A:HOH910 4.1 36.4 1.0 CB A:ASP210 4.3 28.3 1.0 CB A:ASP208 4.3 33.0 1.0 C5' A:ATP803 4.5 68.5 1.0 NE2 A:HIS320 4.5 32.8 1.0 O5' A:ATP803 4.5 81.3 1.0 PG A:ATP803 4.7 0.0 1.0 O4 A:PH2802 4.7 82.6 1.0 O2A A:ATP803 4.7 89.7 1.0 O1B A:ATP803 4.8 0.0 1.0 O A:HOH937 4.8 24.6 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Sdx- Dhp


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 Sdx- Dhp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg803 b:80.9 occ:1.00 O2B B:ATP802 2.4 0.0 1.0 OD1 B:ASP208 2.4 71.0 1.0 OD1 B:ASP210 2.5 77.2 1.0 O1A B:ATP802 2.5 0.0 1.0 OD2 B:ASP208 2.7 67.9 1.0 O3A B:ATP802 2.8 0.0 1.0 PB B:ATP802 2.8 0.0 1.0 CG B:ASP208 2.9 73.2 1.0 CG B:ASP210 3.0 78.5 1.0 O1B B:ATP802 3.2 0.0 1.0 PA B:ATP802 3.2 0.0 1.0 OD2 B:ASP210 3.3 84.9 1.0 N B:ASP210 3.8 57.3 1.0 CA B:ASP210 3.9 70.2 1.0 CB B:ASP210 4.0 74.7 1.0 C B:ILE209 4.0 57.1 1.0 C5' B:ATP802 4.2 0.4 1.0 N B:ILE209 4.2 66.5 1.0 O B:ILE209 4.2 64.8 1.0 O5' B:ATP802 4.2 0.4 1.0 O3B B:ATP802 4.3 0.0 1.0 CB B:ASP208 4.4 65.5 1.0 O2A B:ATP802 4.4 0.0 1.0 C2 B:ATP802 4.5 95.9 1.0 N3 B:ATP802 4.6 0.8 1.0 OE2 B:GLU188 4.7 79.5 1.0 C B:ASP208 4.7 71.3 1.0 CA B:ILE209 4.8 60.5 1.0 CA B:ASP208 4.9 73.6 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