Magnesium in PDB 4kh4: Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp

All present enzymatic activity of Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp:
3.6.1.15;

The structure of Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp, PDB code: 4kh4 was solved by U.Krug, R.Totzauer, N.Strater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.94 / 3.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	74.156, 148.267, 242.176, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 23.1

The binding sites of Magnesium atom in the Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp (pdb code 4kh4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp, PDB code: 4kh4:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:38.1 occ:1.00 O2G A:ANP700 2.0 74.2 0.8 O1B A:ANP700 2.9 72.6 0.8 PG A:ANP700 3.4 73.7 0.8 OE1 A:GLU236 3.4 57.7 1.0 NE1 A:TRP600 3.7 37.0 1.0 O1A A:ANP700 3.7 74.0 0.8 OE1 A:GLU277 3.8 59.0 1.0 PB A:ANP700 4.0 72.5 0.8 O1G A:ANP700 4.0 73.3 0.8 N3B A:ANP700 4.1 73.2 0.8 CD1 A:TRP600 4.2 37.8 1.0 OD2 A:ASP70 4.3 54.9 1.0 O3G A:ANP700 4.4 73.4 0.8 OG1 A:THR188 4.4 41.0 1.0 OD1 A:ASP70 4.5 46.4 1.0 NH2 A:ARG77 4.5 70.8 1.0 CD A:GLU236 4.5 62.7 1.0 O3A A:ANP700 4.6 73.5 0.8 PA A:ANP700 4.7 74.5 0.8 CG A:ASP70 4.8 47.1 1.0 CG2 A:THR188 4.9 37.5 1.0 CE2 A:TRP600 5.0 37.5 1.0

Magnesium binding site 2 out of 2 in the Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Toxoplasma Gondii NTPDASE1 C258S/C268S in Complex with Mg and Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg701 b:43.7 occ:1.00 O1B B:ANP700 2.1 71.5 0.0 O1B B:ANP700 2.4 69.1 0.8 O1G B:ANP700 2.4 69.9 0.8 O1G B:ANP700 2.6 71.5 0.0 PB B:ANP700 3.0 71.5 0.0 O3A B:ANP700 3.0 71.5 0.0 PB B:ANP700 3.3 68.7 0.8 OD2 B:ASP70 3.4 57.4 1.0 O3A B:ANP700 3.5 69.2 0.8 OD1 B:ASP70 3.5 54.5 1.0 NE1 B:TRP600 3.6 49.0 1.0 N3B B:ANP700 3.6 71.5 0.0 PG B:ANP700 3.6 69.6 0.8 PG B:ANP700 3.7 71.5 0.0 N3B B:ANP700 3.7 69.2 0.8 OE1 B:GLU236 3.8 73.6 1.0 CG B:ASP70 3.9 52.7 1.0 PA B:ANP700 4.0 71.5 0.0 OG1 B:THR188 4.1 49.7 1.0 O1A B:ANP700 4.1 71.5 0.0 CD1 B:TRP600 4.2 49.6 1.0 O1A B:ANP700 4.2 71.2 0.8 O2A B:ANP700 4.4 71.5 0.0 O2B B:ANP700 4.4 71.5 0.0 PA B:ANP700 4.4 70.6 0.8 OE1 B:GLU277 4.5 55.8 1.0 O2G B:ANP700 4.5 69.6 0.8 O2G B:ANP700 4.5 71.5 0.0 NH1 B:ARG77 4.5 68.7 1.0 NH2 B:ARG77 4.6 66.0 1.0 O3G B:ANP700 4.7 69.7 0.8 O2B B:ANP700 4.7 68.0 0.8 O3G B:ANP700 4.8 71.5 0.0 CE2 B:TRP600 4.8 49.5 1.0 CD B:GLU236 4.8 69.4 1.0 O2A B:ANP700 4.8 71.2 0.8 CG2 B:THR188 4.8 45.5 1.0 CB B:THR188 4.9 48.1 1.0 CA B:GLY72 4.9 41.3 1.0 CZ B:ARG77 4.9 81.1 1.0

U.Krug, R.Totzauer, M.Zebisch, N.Strater. The Atp/Adp Substrate Specificity Switch Between Toxoplasma Gondii NTPDASE1 and NTPDASE3 Is Caused By An Altered Mode of Binding of the Substrate Base. Chembiochem V. 14 2292 2013.
ISSN: ISSN 1439-4227
PubMed: 24115522
DOI: 10.1002/CBIC.201300441