Magnesium in PDB 2fl6: Crystal Structure of Ksp in Complex with Inhibitor 6

The structure of Crystal Structure of Ksp in Complex with Inhibitor 6, PDB code: 2fl6 was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.900, 79.400, 158.800, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 27.3

The structure of Crystal Structure of Ksp in Complex with Inhibitor 6 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Ksp in Complex with Inhibitor 6 (pdb code 2fl6). 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 Ksp in Complex with Inhibitor 6, PDB code: 2fl6:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Ksp in Complex with Inhibitor 6


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 Ksp in Complex with Inhibitor 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:46.7 occ:1.00 O A:HOH606 2.5 37.5 1.0 OG1 A:THR112 2.5 18.5 1.0 O3B A:ADP601 2.6 20.7 1.0 O A:HOH614 2.7 28.2 1.0 O A:HOH619 3.4 25.6 1.0 O1B A:ADP601 3.4 22.4 1.0 PB A:ADP601 3.6 17.9 1.0 O A:SER232 3.6 23.6 1.0 CB A:THR112 3.7 18.7 1.0 O A:HOH622 4.0 36.2 1.0 O2A A:ADP601 4.2 35.9 1.0 OD2 A:ASP265 4.4 17.9 1.0 C A:SER232 4.5 23.2 1.0 CG2 A:THR112 4.6 13.3 1.0 N A:THR112 4.6 17.6 1.0 O3A A:ADP601 4.6 28.5 1.0 CB A:SER232 4.7 24.3 1.0 O A:HOH605 4.7 6.3 1.0 O2B A:ADP601 4.8 23.0 1.0 OD1 A:ASP265 4.8 18.5 1.0 CA A:THR112 4.8 18.6 1.0 NZ A:LYS111 5.0 15.4 1.0 PA A:ADP601 5.0 34.7 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Ksp in Complex with Inhibitor 6


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 Ksp in Complex with Inhibitor 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg602 b:40.9 occ:1.00 OG1 B:THR112 2.3 14.7 1.0 O3B B:ADP600 2.5 24.6 1.0 O1B B:ADP600 3.5 22.2 1.0 CB B:THR112 3.5 16.6 1.0 PB B:ADP600 3.6 19.9 1.0 O B:SER232 3.7 26.1 1.0 O B:HOH616 3.7 34.8 1.0 OD2 B:ASP265 3.9 21.1 1.0 OD1 B:ASP265 4.0 22.4 1.0 N B:THR112 4.3 17.5 1.0 O2A B:ADP600 4.3 38.7 1.0 CG B:ASP265 4.3 22.2 1.0 O B:HOH606 4.4 4.3 1.0 CA B:THR112 4.5 17.2 1.0 CG2 B:THR112 4.5 12.8 1.0 O3A B:ADP600 4.6 30.4 1.0 O2B B:ADP600 4.7 25.0 1.0 C B:SER232 4.7 24.2 1.0 O B:HOH642 4.7 30.9 1.0 CE B:LYS111 4.8 13.3 1.0 NZ B:LYS111 4.8 12.9 1.0 CB B:LYS111 4.8 18.3 1.0 PA B:ADP600 5.0 38.5 1.0

M.E.Fraley, R.M.Garbaccio, K.L.Arrington, W.F.Hoffman, E.S.Tasber, P.J.Coleman, C.A.Buser, E.S.Walsh, K.Hamilton, C.Fernandes, M.D.Schaber, R.B.Lobell, W.Tao, V.J.South, Y.Yan, L.C.Kuo, T.Prueksaritanont, C.Shu, M.Torrent, D.C.Heimbrook, N.E.Kohl, H.E.Huber, G.D.Hartman. Kinesin Spindle Protein (Ksp) Inhibitors. Part 2: the Design, Synthesis, and Characterization of 2,4-Diaryl-2,5-Dihydropyrrole Inhibitors of the Mitotic Kinesin Ksp. Bioorg.Med.Chem.Lett. V. 16 1775 2006.
ISSN: ISSN 0960-894X
PubMed: 16439123
DOI: 10.1016/J.BMCL.2006.01.030