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

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Stz- Dhp, PDB code: 6jwv 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 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	98.891, 136.715, 138.698, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.7

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G 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 A437G with Stz- Dhp (pdb code 6jwv). 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 Stz- Dhp, PDB code: 6jwv:
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 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 A437G with Stz- Dhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg805 b:15.6 occ:1.00 OD1 A:ASP210 2.1 25.8 1.0 O3A A:ATP804 2.3 80.5 1.0 OD2 A:ASP208 2.3 30.6 1.0 O1G A:ATP804 2.4 80.3 1.0 OD1 A:ASP208 2.7 31.7 1.0 CG A:ASP208 2.9 29.3 1.0 O2G A:ATP804 2.9 87.0 1.0 O2A A:ATP804 2.9 72.6 1.0 CG A:ASP210 3.1 24.1 1.0 PG A:ATP804 3.1 88.1 1.0 PA A:ATP804 3.2 76.6 1.0 OD2 A:ASP210 3.5 24.5 1.0 PB A:ATP804 3.5 79.8 1.0 O3B A:ATP804 3.7 84.2 1.0 O1B A:ATP804 3.9 86.2 1.0 O A:HOH949 4.1 34.8 1.0 MG A:MG809 4.2 55.4 1.0 O5' A:ATP804 4.3 71.1 1.0 O4 A:PH2802 4.3 35.2 1.0 O1A A:ATP804 4.3 78.0 1.0 CB A:ASP210 4.3 21.8 1.0 C5' A:ATP804 4.4 58.9 1.0 CB A:ASP208 4.4 27.1 1.0 NE2 A:HIS320 4.5 22.9 1.0 O3G A:ATP804 4.5 83.0 1.0 C2 A:ATP804 4.8 34.2 1.0 O2B A:ATP804 4.8 81.5 1.0 CA A:ASP210 4.8 19.8 1.0 N3 A:ATP804 4.9 35.7 1.0 O A:HOH1021 4.9 22.4 1.0 O A:ILE209 4.9 20.6 1.0 C A:ILE209 5.0 20.2 1.0 N A:ASP210 5.0 19.9 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G 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 A437G with Stz- Dhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg809 b:55.4 occ:1.00 O A:HOH1002 2.0 18.4 1.0 OD2 A:ASP208 2.9 30.6 1.0 N1 A:PH2802 2.9 34.6 1.0 O1G A:ATP804 2.9 80.3 1.0 O4 A:PH2802 3.0 35.2 1.0 O A:HOH1001 3.0 32.9 1.0 O A:HOH1021 3.1 22.4 1.0 OD2 A:ASP210 3.1 24.5 1.0 O8 A:PH2802 3.2 34.4 1.0 C9 A:PH2802 3.7 34.4 1.0 C2 A:PH2802 3.7 35.8 1.0 C11 A:PH2802 3.8 35.2 1.0 C8 A:PH2802 3.9 34.3 1.0 CG A:ASP208 4.0 29.3 1.0 CG A:ASP210 4.1 24.1 1.0 NH1 A:ARG326 4.1 36.4 1.0 MG A:MG805 4.2 15.6 1.0 ND2 A:ASN21 4.2 19.5 1.0 PG A:ATP804 4.3 88.1 1.0 OD1 A:ASP210 4.3 25.8 1.0 CB A:ASP208 4.4 27.1 1.0 O A:HOH1100 4.5 22.4 1.0 O3G A:ATP804 4.7 83.0 1.0 O A:HOH917 4.7 17.9 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps A437G with Stz- 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 Stz- Dhp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg806 b:74.3 occ:1.00 OD2 B:ASP210 2.2 95.5 1.0 O B:HOH950 2.6 52.4 1.0 OD2 B:ASP208 2.8 67.9 1.0 OD1 B:ASP208 2.9 67.0 1.0 CG B:ASP210 3.2 93.8 1.0 CG B:ASP208 3.2 69.6 1.0 O B:HOH995 3.3 39.8 1.0 OD1 B:ASP210 3.5 96.5 1.0 NZ B:LYS185 4.3 0.6 1.0 CB B:ASP210 4.5 84.6 1.0 NE2 B:HIS320 4.7 0.9 1.0 CB B:ASP208 4.8 71.3 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