Magnesium in PDB 4utg: Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.

All present enzymatic activity of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.:
2.7.1.167;

The structure of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex., PDB code: 4utg was solved by M.Vivoli, M.N.Isupov, R.Nicholas, A.Hill, A.Scott, P.Kosma, J.Prior, N.J.Harmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.08 / 1.93
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	101.440, 115.020, 166.780, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.2

The structure of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Magnesium atom in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. (pdb code 4utg). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex., PDB code: 4utg:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg400 b:29.6 occ:1.00 O1B A:ANP399 2.1 30.7 0.8 OG A:SER114 2.5 20.0 0.3 OG A:SER118 2.7 23.1 0.6 N A:LEU116 3.0 19.3 1.0 OG A:SER118 3.2 20.6 0.5 N A:SER118 3.2 19.4 1.0 N A:GLY115 3.4 22.6 1.0 N A:SER114 3.4 21.7 1.0 CB A:SER118 3.4 19.0 0.6 N A:GLY117 3.4 20.7 1.0 CB A:SER118 3.5 18.4 0.5 CB A:SER114 3.5 21.7 0.7 PB A:ANP399 3.5 37.7 0.8 O A:PRO111 3.6 23.8 1.0 CB A:SER114 3.6 21.9 0.3 CA A:LEU116 3.6 17.2 1.0 O1G A:ANP399 3.7 37.9 0.8 CA A:SER114 3.7 23.6 0.7 C A:LEU116 3.7 21.2 1.0 CA A:SER114 3.8 23.1 0.3 C A:SER114 3.8 22.7 1.0 CB A:LEU116 3.9 15.8 1.0 CA A:SER118 3.9 18.6 0.6 CA A:SER118 4.0 18.1 0.5 C A:GLY115 4.0 26.6 1.0 N A:GLY113 4.1 29.3 1.0 CA A:GLY115 4.2 23.9 1.0 C A:GLY117 4.2 17.0 1.0 N3B A:ANP399 4.3 37.2 0.8 CA A:GLY117 4.3 16.1 1.0 OG A:SER114 4.3 19.5 0.7 CA A:ALA112 4.4 34.6 1.0 O2B A:ANP399 4.4 32.6 0.8 PG A:ANP399 4.4 42.0 0.8 O3A A:ANP399 4.4 50.5 0.8 O3G A:ANP399 4.4 26.5 0.8 C A:GLY113 4.5 25.3 1.0 C A:PRO111 4.5 29.2 1.0 C A:ALA112 4.6 31.0 1.0 O A:LEU116 4.6 20.0 1.0 CG A:LEU116 4.7 22.9 1.0 O A:SER114 4.7 26.3 1.0 CA A:GLY113 4.8 24.9 1.0 N A:ALA112 4.9 35.8 1.0 O A:ALA110 5.0 29.5 1.0

Magnesium binding site 2 out of 2 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg400 b:34.1 occ:1.00 O2B B:ANP399 2.2 45.0 0.8 OG B:SER114 2.6 28.1 0.4 N B:LEU116 2.9 26.0 1.0 OG B:SER118 3.0 26.4 0.6 N B:GLY115 3.3 25.7 1.0 N B:SER118 3.3 23.5 1.0 N B:SER114 3.4 28.4 1.0 OG B:SER118 3.4 25.0 0.5 N B:GLY117 3.4 23.1 1.0 CB B:SER114 3.5 27.5 0.6 CB B:SER118 3.5 23.2 0.6 CB B:SER118 3.5 22.7 0.5 O B:PRO111 3.6 31.7 1.0 CA B:LEU116 3.6 26.3 1.0 PB B:ANP399 3.6 45.2 0.8 O3G B:ANP399 3.6 48.1 0.8 C B:LEU116 3.7 21.8 1.0 CA B:SER114 3.7 29.2 0.6 CB B:SER114 3.7 26.2 0.4 C B:SER114 3.7 30.3 1.0 CA B:SER114 3.7 28.7 0.4 CB B:LEU116 3.8 20.7 1.0 C B:GLY115 3.9 28.7 1.0 CA B:SER118 4.0 21.1 0.6 CA B:SER118 4.0 21.3 0.5 CA B:GLY115 4.1 27.9 1.0 N B:GLY113 4.1 39.0 1.0 O1G B:ANP399 4.2 31.1 0.8 C B:GLY117 4.3 21.4 1.0 PG B:ANP399 4.3 58.8 0.8 CA B:GLY117 4.3 22.1 1.0 O1B B:ANP399 4.4 41.4 0.8 N3B B:ANP399 4.4 50.4 0.8 OG B:SER114 4.4 25.9 0.6 C B:GLY113 4.4 31.8 1.0 CA B:ALA112 4.5 36.7 1.0 C B:PRO111 4.5 31.9 1.0 O B:LEU116 4.6 26.4 1.0 O3A B:ANP399 4.6 63.5 0.8 C B:ALA112 4.6 34.0 1.0 O B:SER114 4.6 32.9 1.0 CG B:LEU116 4.7 19.4 1.0 CA B:GLY113 4.7 39.9 1.0 N B:ALA112 4.9 31.5 1.0 CB B:ALA110 5.0 23.4 1.0

M.Vivoli, M.N.Isupov, R.Nicholas, A.Hill, A.E.Scott, P.Kosma, J.L.Prior, N.J.Harmer. Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. Chem.Biol. V. 22 1622 2015.
ISSN: ISSN 1074-5521
PubMed: 26687481
DOI: 10.1016/J.CHEMBIOL.2015.10.015