Magnesium in PDB 2q2y: Crystal Structure of Ksp in Complex with Inhibitor 1

The structure of Crystal Structure of Ksp in Complex with Inhibitor 1, PDB code: 2q2y was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.90 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.860, 79.800, 159.570, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 25.2

The structure of Crystal Structure of Ksp in Complex with Inhibitor 1 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Ksp in Complex with Inhibitor 1 (pdb code 2q2y). 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 1, PDB code: 2q2y:
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 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:53.0 occ:1.00 OG1 A:THR112 2.5 36.2 1.0 O3B A:ADP601 2.6 37.4 1.0 CB A:THR112 3.4 27.8 1.0 O A:HOH644 3.6 33.3 1.0 PB A:ADP601 3.8 36.6 1.0 O A:SER232 3.8 36.9 1.0 O A:HOH621 3.8 25.0 1.0 O1B A:ADP601 3.8 36.9 1.0 O2A A:ADP601 4.1 41.4 1.0 CG2 A:THR112 4.3 25.8 1.0 OD2 A:ASP265 4.4 51.6 1.0 O A:HOH607 4.4 27.6 1.0 N A:THR112 4.5 24.9 1.0 CA A:THR112 4.5 25.1 1.0 OD1 A:ASP265 4.7 31.7 1.0 O3A A:ADP601 4.7 37.6 1.0 C A:SER232 4.7 32.6 1.0 O2B A:ADP601 4.8 38.4 1.0 PA A:ADP601 4.9 40.2 1.0 O A:HOH605 4.9 29.1 1.0 O1A A:ADP601 5.0 40.5 1.0

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


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg604 b:46.5 occ:1.00 OG1 B:THR112 2.2 43.0 1.0 O3B B:ADP602 2.4 36.0 1.0 O B:HOH719 3.2 45.0 1.0 CB B:THR112 3.5 33.9 1.0 O B:SER232 3.6 35.4 1.0 PB B:ADP602 3.9 35.1 1.0 OD2 B:ASP265 3.9 39.7 1.0 O B:HOH627 4.3 30.3 1.0 CG2 B:THR112 4.3 34.0 1.0 O B:HOH714 4.3 37.8 1.0 N B:THR112 4.4 24.9 1.0 CA B:THR112 4.5 23.4 1.0 O B:HOH662 4.5 32.8 1.0 O2A B:ADP602 4.5 45.2 1.0 O1B B:ADP602 4.5 35.6 1.0 OD1 B:ASP265 4.6 45.2 1.0 C B:SER232 4.6 32.7 1.0 O2B B:ADP602 4.6 36.6 1.0 CG B:ASP265 4.6 41.5 1.0 O B:HOH608 4.8 24.1 1.0 O3A B:ADP602 4.9 36.6 1.0 CB B:SER232 4.9 25.1 1.0

A.J.Roecker, P.J.Coleman, S.P.Mercer, J.D.Schreier, C.A.Buser, E.S.Walsh, K.Hamilton, R.B.Lobell, W.Tao, R.E.Diehl, V.J.South, J.P.Davide, N.E.Kohl, Y.Yan, L.C.Kuo, C.Li, C.Fernandez-Metzler, E.A.Mahan, T.Prueksaritanont, G.D.Hartman. Kinesin Spindle Protein (Ksp) Inhibitors. Part 8: Design and Synthesis of 1,4-Diaryl-4,5-Dihydropyrazoles As Potent Inhibitors of the Mitotic Kinesin Ksp. Bioorg.Med.Chem.Lett. V. 17 5677 2007.
ISSN: ISSN 0960-894X
PubMed: 17766111
DOI: 10.1016/J.BMCL.2007.07.074