Magnesium in PDB 6kcm: Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate, PDB code: 6kcm 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 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.471, 136.362, 139.140, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.6

The structure of Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate 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 S436F/A437G/A613S with Pterin and P-Hydrobenzoate (pdb code 6kcm). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate, PDB code: 6kcm:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate


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 S436F/A437G/A613S with Pterin and P-Hydrobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg805 b:30.9 occ:1.00 O1A A:ATP803 1.9 89.1 1.0 OD2 A:ASP208 2.2 37.5 1.0 O1G A:ATP803 2.2 83.4 1.0 OD1 A:ASP210 2.3 33.2 1.0 O2B A:ATP803 2.4 94.0 1.0 OD1 A:ASP208 2.5 41.1 1.0 O A:HOH976 2.6 44.3 1.0 CG A:ASP208 2.7 36.3 1.0 CG A:ASP210 3.1 31.2 1.0 OD2 A:ASP210 3.2 35.1 1.0 PA A:ATP803 3.2 91.3 1.0 PB A:ATP803 3.3 84.8 1.0 PG A:ATP803 3.4 92.5 1.0 O3B A:ATP803 3.5 89.0 1.0 O3A A:ATP803 3.6 83.5 1.0 O A:HOH925 3.7 44.8 1.0 O A:HOH908 4.0 42.8 1.0 O2G A:ATP803 4.2 94.6 1.0 C5' A:ATP803 4.2 74.0 1.0 O5' A:ATP803 4.2 84.5 1.0 CB A:ASP208 4.2 32.1 1.0 O2A A:ATP803 4.3 94.1 1.0 NE2 A:HIS320 4.4 30.5 1.0 CB A:ASP210 4.5 29.1 1.0 O3G A:ATP803 4.6 78.6 1.0 O1B A:ATP803 4.8 88.4 1.0 O A:HOH915 5.0 31.3 1.0 N3 A:ATP803 5.0 39.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Hppk-Dhps S436F/A437G/A613S with Pterin and P-Hydrobenzoate


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 S436F/A437G/A613S with Pterin and P-Hydrobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg805 b:30.3 occ:1.00 O2A B:ATP803 2.1 77.7 1.0 OD1 B:ASP210 2.3 43.3 1.0 O B:HOH962 2.4 48.9 1.0 O3G B:ATP803 2.4 73.2 1.0 OD2 B:ASP208 2.4 36.4 1.0 OD1 B:ASP208 2.4 39.7 1.0 CG B:ASP208 2.8 36.0 1.0 CG B:ASP210 3.1 38.4 1.0 O3A B:ATP803 3.1 78.0 1.0 OD2 B:ASP210 3.1 39.1 1.0 PA B:ATP803 3.2 83.7 1.0 PG B:ATP803 3.4 83.2 1.0 O1B B:ATP803 3.6 84.1 1.0 O3B B:ATP803 3.6 79.3 1.0 PB B:ATP803 3.6 80.5 1.0 O B:HOH958 3.8 55.8 1.0 O2G B:ATP803 3.9 82.8 1.0 O B:HOH903 4.0 40.8 1.0 O5' B:ATP803 4.0 74.2 1.0 CB B:ASP208 4.3 36.7 1.0 NH2 B:ARG205 4.4 65.0 1.0 C5' B:ATP803 4.4 68.5 1.0 O1A B:ATP803 4.5 76.9 1.0 CB B:ASP210 4.5 34.5 1.0 NE2 B:HIS320 4.6 29.0 1.0 O1G B:ATP803 4.7 76.4 1.0 NH1 B:ARG205 4.9 69.2 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