Magnesium in PDB 2g1q: Crystal Structure of Ksp in Complex with Inhibitor 9H

The structure of Crystal Structure of Ksp in Complex with Inhibitor 9H, PDB code: 2g1q 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 / 2.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.680, 79.640, 158.700, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 27.9

The structure of Crystal Structure of Ksp in Complex with Inhibitor 9H 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 9H (pdb code 2g1q). 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 9H, PDB code: 2g1q:
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 9H


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 9H within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:35.1 occ:1.00 O A:HOH609 2.5 33.5 1.0 OG1 A:THR112 2.5 18.8 1.0 O A:HOH611 2.5 39.6 1.0 O3B A:ADP601 2.5 23.5 1.0 O1B A:ADP601 2.9 26.4 1.0 PB A:ADP601 3.2 21.5 1.0 CB A:THR112 3.7 18.8 1.0 O A:SER232 3.8 18.9 1.0 O A:HOH647 3.9 32.8 1.0 O2A A:ADP601 4.1 27.9 1.0 O3A A:ADP601 4.3 26.4 1.0 O A:HOH635 4.4 43.5 1.0 N A:THR112 4.5 18.2 1.0 O2B A:ADP601 4.5 29.3 1.0 NZ A:LYS111 4.6 19.3 1.0 OD2 A:ASP265 4.6 20.1 1.0 O A:HOH626 4.7 29.6 1.0 CG2 A:THR112 4.7 13.2 1.0 C A:SER232 4.7 19.4 1.0 CA A:THR112 4.7 18.2 1.0 PA A:ADP601 4.7 26.9 1.0 CE A:LYS111 4.7 14.3 1.0 OD1 A:ASP265 4.9 18.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Ksp in Complex with Inhibitor 9H


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 9H within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg602 b:39.1 occ:1.00 O3B B:ADP600 2.5 22.5 1.0 OG1 B:THR112 2.6 15.9 1.0 O B:HOH607 2.6 24.2 1.0 O1B B:ADP600 3.1 26.5 1.0 PB B:ADP600 3.4 22.0 1.0 CB B:THR112 3.6 19.8 1.0 O B:SER232 3.8 22.7 1.0 O B:HOH638 3.9 26.2 1.0 O2A B:ADP600 3.9 31.3 1.0 O B:HOH640 4.2 36.1 1.0 O3A B:ADP600 4.4 26.9 1.0 O B:HOH655 4.4 30.8 1.0 N B:THR112 4.5 22.4 1.0 CG2 B:THR112 4.5 10.9 1.0 OD2 B:ASP265 4.6 20.4 1.0 O2B B:ADP600 4.6 24.4 1.0 C B:SER232 4.7 22.0 1.0 PA B:ADP600 4.7 30.8 1.0 CA B:THR112 4.7 22.5 1.0 CB B:SER232 4.9 18.1 1.0 OD1 B:ASP265 5.0 23.1 1.0

C.D.Cox, M.Torrent, M.J.Breslin, B.J.Mariano, D.B.Whitman, P.J.Coleman, C.A.Buser, E.S.Walsh, K.Hamilton, M.D.Schaber, R.B.Lobell, W.Tao, V.J.South, N.E.Kohl, Y.Yan, L.C.Kuo, T.Prueksaritanont, D.E.Slaughter, C.Li, E.Mahan, B.Lu, G.D.Hartman. Kinesin Spindle Protein (Ksp) Inhibitors. Part 4: Structure-Based Design of 5-Alkylamino-3,5-Diaryl-4,5-Dihydropyrazoles As Potent, Water-Soluble Inhibitors of the Mitotic Kinesin Ksp. Bioorg.Med.Chem.Lett. V. 16 3175 2006.
ISSN: ISSN 0960-894X
PubMed: 16603356
DOI: 10.1016/J.BMCL.2006.03.040