Magnesium in PDB 8bi5: Crystal Structure of Human Choline Kinase A in Complex with UNC0737

All present enzymatic activity of Crystal Structure of Human Choline Kinase A in Complex with UNC0737:
2.7.1.32; 2.7.1.82;

The structure of Crystal Structure of Human Choline Kinase A in Complex with UNC0737, PDB code: 8bi5 was solved by L.Diaz-Saez, J.Ward, E.Kennedy, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.53 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	131.49, 131.49, 168.797, 90, 90, 90
R / Rfree (%)	18.7 / 21.3

The structure of Crystal Structure of Human Choline Kinase A in Complex with UNC0737 also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737 (pdb code 8bi5). 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 Human Choline Kinase A in Complex with UNC0737, PDB code: 8bi5:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737


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 Human Choline Kinase A in Complex with UNC0737 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg500 b:43.4 occ:1.00 O A:GLU349 2.2 36.0 1.0 O A:TYR352 2.3 44.1 1.0 OE1 A:GLU349 2.4 43.4 1.0 OE2 A:GLU309 2.5 44.9 1.0 OE1 A:GLU309 2.5 42.5 1.0 CD A:GLU309 2.8 43.9 1.0 C A:GLU349 3.2 38.0 1.0 C A:TYR352 3.4 41.6 1.0 CB A:GLU349 3.5 41.5 1.0 CA A:GLU349 3.5 39.9 1.0 CD A:GLU349 3.5 47.4 1.0 CE2 A:TYR354 3.9 45.5 1.0 CA A:TYR352 3.9 39.4 1.0 CB A:TYR352 4.0 40.8 1.0 N A:TYR352 4.0 40.2 1.0 OG1 A:THR216 4.1 50.0 1.0 CG2 A:THR216 4.1 44.4 1.0 CG A:GLU349 4.1 44.9 1.0 CG A:GLU309 4.3 41.6 1.0 CD2 A:TYR354 4.4 44.6 1.0 N A:TRP350 4.5 36.9 1.0 N A:ASP353 4.5 46.7 1.0 OE2 A:GLU349 4.6 51.6 1.0 CB A:GLN308 4.6 45.9 1.0 CB A:THR216 4.6 44.0 1.0 CD1 A:LEU219 4.6 39.9 1.0 CZ A:TYR354 4.7 46.1 1.0 OE1 A:GLN308 4.9 63.6 1.0 OH A:TYR354 4.9 44.7 1.0 O A:HOH631 4.9 42.9 1.0 CA A:ASP353 5.0 48.3 1.0 N A:GLU309 5.0 42.0 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0737


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 Human Choline Kinase A in Complex with UNC0737 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg500 b:42.9 occ:1.00 O B:GLU349 2.1 35.0 1.0 O B:TYR352 2.3 45.4 1.0 OE1 B:GLU349 2.3 44.3 1.0 OE1 B:GLU309 2.6 42.2 1.0 OE2 B:GLU309 2.6 45.3 1.0 CD B:GLU309 2.9 44.5 1.0 C B:GLU349 3.1 33.9 1.0 C B:TYR352 3.3 40.6 1.0 CA B:GLU349 3.4 37.5 1.0 CB B:GLU349 3.4 38.1 1.0 CD B:GLU349 3.4 40.3 1.0 CE2 B:TYR354 3.9 41.9 1.0 CA B:TYR352 3.9 40.2 1.0 CB B:TYR352 3.9 37.8 1.0 N B:TYR352 4.0 39.0 1.0 CG B:GLU349 4.0 38.1 1.0 CG2 B:THR216 4.1 51.0 1.0 OG1 B:THR216 4.2 45.0 1.0 N B:TRP350 4.3 33.4 1.0 CG B:GLU309 4.5 43.7 1.0 CD2 B:TYR354 4.5 41.2 1.0 OE2 B:GLU349 4.5 44.0 1.0 N B:ASP353 4.5 43.3 1.0 O B:HOH601 4.6 41.3 1.0 CB B:GLN308 4.6 51.5 1.0 CD1 B:LEU219 4.6 44.8 1.0 CB B:THR216 4.7 46.3 1.0 CZ B:TYR354 4.7 41.4 1.0 OH B:TYR354 4.8 41.7 1.0 N B:GLU349 4.9 37.2 1.0 OE1 B:GLN308 4.9 61.0 1.0 CA B:TRP350 4.9 35.1 1.0 C B:TRP350 4.9 36.5 1.0 N B:GLU309 5.0 44.5 1.0 CA B:ASP353 5.0 42.1 1.0

L.Diaz-Saez, E.Kennedy, F.Von Delf, S.Knapp, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber. Crystal Structure of Human Choline Kinase A in Complex with UNC0737 To Be Published.