Magnesium in PDB 6kck: Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pterin and P-Hydroxybenzoate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pterin and P-Hydroxybenzoate, PDB code: 6kck 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 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	101.494, 137.219, 139.294, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.5

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pterin and P-Hydroxybenzoate 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 Pterin and P-Hydroxybenzoate (pdb code 6kck). 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 Pterin and P-Hydroxybenzoate, PDB code: 6kck:
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 Pterin and P-Hydroxybenzoate


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 Pterin and P-Hydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg804 b:32.1 occ:1.00 O1A A:APC803 1.9 75.7 1.0 OD1 A:ASP210 2.2 37.9 1.0 OD2 A:ASP208 2.3 48.5 1.0 O A:HOH910 2.4 57.5 1.0 O1G A:APC803 2.4 0.5 1.0 OD1 A:ASP208 2.5 44.6 1.0 CG A:ASP208 2.7 40.9 1.0 CG A:ASP210 3.0 37.2 1.0 OD2 A:ASP210 3.1 38.6 1.0 O1B A:APC803 3.1 85.1 1.0 O A:HOH980 3.2 44.2 1.0 PA A:APC803 3.3 78.6 1.0 PG A:APC803 3.6 0.1 1.0 O2G A:APC803 3.8 92.1 1.0 PB A:APC803 3.9 87.0 1.0 C3A A:APC803 3.9 78.7 1.0 O3B A:APC803 4.2 91.0 1.0 C5' A:APC803 4.2 65.3 1.0 O2A A:APC803 4.2 79.8 1.0 O A:HOH915 4.2 48.6 1.0 CB A:ASP208 4.3 37.1 1.0 O5' A:APC803 4.3 72.6 1.0 NE2 A:HIS320 4.4 25.1 1.0 CB A:ASP210 4.5 33.2 1.0 O A:HOH939 4.7 33.5 1.0 O3G A:APC803 4.9 0.2 1.0 O A:HOH926 4.9 48.4 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pterin and P-Hydroxybenzoate


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 Pterin and P-Hydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg804 b:61.9 occ:1.00 O1B B:APC803 2.3 87.5 1.0 OD2 B:ASP208 2.5 48.8 1.0 O3G B:APC803 3.1 96.2 1.0 CG B:ASP208 3.6 50.0 1.0 PB B:APC803 3.7 89.6 1.0 MG B:MG805 4.0 50.6 1.0 CB B:ASP208 4.1 48.8 1.0 PG B:APC803 4.1 0.7 1.0 O1G B:APC803 4.3 1.0 1.0 O3B B:APC803 4.4 93.5 1.0 C3A B:APC803 4.4 90.6 1.0 O2A B:APC803 4.6 89.1 1.0 OD1 B:ASP208 4.6 54.3 1.0 NH1 B:ARG326 4.7 61.3 1.0 O2B B:APC803 4.7 85.7 1.0 CE1 B:PHE163 4.9 71.2 1.0 OD2 B:ASP210 4.9 51.2 1.0 O B:HOH944 5.0 51.1 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps Wild Type with Pterin and P-Hydroxybenzoate


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 Pterin and P-Hydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg805 b:50.6 occ:1.00 O2A B:APC803 1.8 89.1 1.0 O B:HOH933 2.2 60.4 1.0 OD1 B:ASP210 2.2 50.5 1.0 OD2 B:ASP208 2.2 48.8 1.0 O3G B:APC803 2.5 96.2 1.0 OD1 B:ASP208 2.5 54.3 1.0 CG B:ASP208 2.7 50.0 1.0 CG B:ASP210 3.0 50.5 1.0 PA B:APC803 3.1 96.9 1.0 OD2 B:ASP210 3.3 51.2 1.0 O5' B:APC803 3.5 87.1 1.0 PG B:APC803 3.7 0.7 1.0 C5' B:APC803 3.7 79.4 1.0 O3B B:APC803 3.9 93.5 1.0 MG B:MG804 4.0 61.9 1.0 C3A B:APC803 4.1 90.6 1.0 O1B B:APC803 4.1 87.5 1.0 O2G B:APC803 4.2 1.0 1.0 O1A B:APC803 4.3 95.1 1.0 CB B:ASP208 4.3 48.8 1.0 PB B:APC803 4.3 89.6 1.0 CB B:ASP210 4.3 44.7 1.0 NH2 B:ARG205 4.5 84.2 1.0 O B:HOH944 4.5 51.1 1.0 NE2 B:HIS320 4.6 41.7 1.0 CA B:ASP210 4.9 44.5 1.0 N B:ASP210 5.0 44.5 1.0 O1G B:APC803 5.0 1.0 1.0 C4' B:APC803 5.0 75.8 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