Magnesium in PDB 4kh6: Toxoplasma Gondii NTPDASE1 C258S/C268S E493G Crystallized with Mg and Ampnp

All present enzymatic activity of Toxoplasma Gondii NTPDASE1 C258S/C268S E493G Crystallized with Mg and Ampnp:
3.6.1.15;

The structure of Toxoplasma Gondii NTPDASE1 C258S/C268S E493G Crystallized with Mg and Ampnp, PDB code: 4kh6 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)	24.19 / 2.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.710, 150.240, 241.560, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 21.3

The binding sites of Magnesium atom in the Toxoplasma Gondii NTPDASE1 C258S/C268S E493G Crystallized with Mg and Ampnp (pdb code 4kh6). 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 E493G Crystallized with Mg and Ampnp, PDB code: 4kh6:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Toxoplasma Gondii NTPDASE1 C258S/C268S E493G Crystallized with Mg and Ampnp


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 E493G Crystallized with Mg and Ampnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:42.5 occ:1.00 O A:HOH1095 2.0 29.9 1.0 O A:HOH1097 2.2 44.2 1.0 O A:HOH1096 2.3 36.5 1.0 O3B A:AU1700 2.5 0.0 0.0 PB A:AU1700 3.5 0.0 0.0 N3A A:AU1700 3.7 0.0 0.0 O1B A:AU1700 3.9 0.0 0.0 O A:HOH1060 3.9 36.7 1.0 O A:HOH1080 4.0 39.3 1.0 OE1 A:GLU236 4.0 32.2 1.0 NE1 A:TRP600 4.1 24.4 1.0 OG1 A:THR188 4.3 21.5 1.0 OD2 A:ASP70 4.4 36.2 1.0 OE1 A:GLU277 4.4 75.7 1.0 O A:HOH1005 4.4 30.1 1.0 OD1 A:ASP70 4.5 36.5 1.0 CD1 A:TRP600 4.6 25.0 1.0 NH1 A:ARG77 4.6 57.8 1.0 O A:HOH828 4.7 23.9 1.0 PA A:AU1700 4.8 0.0 0.0 NH2 A:ARG77 4.9 71.5 1.0 O2B A:AU1700 4.9 0.0 0.0 CG A:ASP70 4.9 35.6 1.0 O2A A:AU1700 4.9 0.0 0.0

Magnesium binding site 2 out of 2 in the Toxoplasma Gondii NTPDASE1 C258S/C268S E493G Crystallized with Mg and Ampnp


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 E493G Crystallized with Mg and Ampnp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg701 b:37.4 occ:1.00 O B:HOH992 2.1 33.4 1.0 O5' B:AU1700 2.2 42.5 0.7 O3B B:AU1700 2.2 54.0 0.7 O B:HOH993 2.4 34.2 1.0 O B:HOH999 2.5 55.5 1.0 O B:HOH998 2.5 58.8 1.0 PA B:AU1700 3.4 42.6 0.7 PB B:AU1700 3.5 51.3 0.7 N3A B:AU1700 3.9 45.3 0.7 OE1 B:GLU236 3.9 34.5 1.0 O2A B:AU1700 4.0 42.7 0.7 O B:HOH958 4.0 31.9 1.0 NE1 B:TRP600 4.1 24.0 1.0 O B:HOH956 4.2 31.8 1.0 OG1 B:THR188 4.3 27.5 1.0 OD2 B:ASP70 4.3 33.5 1.0 O1B B:AU1700 4.4 47.6 0.7 OD1 B:ASP70 4.5 30.8 1.0 O2B B:AU1700 4.5 50.0 0.7 CD1 B:TRP600 4.6 24.1 1.0 O1A B:AU1700 4.6 44.8 0.7 NH1 B:ARG77 4.8 40.6 1.0 O B:HOH955 4.8 32.5 1.0 CG B:ASP70 4.8 29.9 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