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

The structure of Crystal Structure of Ksp in Complex with Inhibitor 1, PDB code: 1yrs was solved by C.D.Cox, M.J.Breslin, B.J.Mariano, P.J.Coleman, C.A.Buser, E.S.Walsh, K.Hamilton, N.E.Kohl, M.Torrent, Y.Yan, L.C.Kuo, G.D.Hartman, 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 (°)	69.300, 79.800, 159.600, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 31

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

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Ksp in Complex with Inhibitor 1 (pdb code 1yrs). 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: 1yrs:
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:17.3 occ:1.00 OG1 A:THR112 2.4 13.3 1.0 O3B A:ADP601 2.4 20.3 1.0 O A:HOH611 2.4 6.8 1.0 O A:HOH698 2.5 12.0 1.0 O1B A:ADP601 3.1 21.2 1.0 PB A:ADP601 3.3 18.6 1.0 CB A:THR112 3.3 13.2 1.0 O2A A:ADP601 3.4 31.5 1.0 O3A A:ADP601 4.0 25.9 1.0 N A:THR112 4.2 13.4 1.0 PA A:ADP601 4.2 27.9 1.0 O A:SER232 4.2 18.4 1.0 CG2 A:THR112 4.3 10.9 1.0 CA A:THR112 4.4 13.8 1.0 O A:HOH655 4.6 25.8 1.0 O1A A:ADP601 4.6 29.2 1.0 O2B A:ADP601 4.6 26.7 1.0 O A:HOH612 4.7 18.8 1.0 O A:HOH675 4.7 25.9 1.0 OD2 A:ASP265 4.7 13.0 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:Mg602 b:31.6 occ:1.00 OG1 B:THR112 2.3 13.3 1.0 O3B B:ADP600 2.6 22.9 1.0 O B:HOH615 3.0 49.8 1.0 CB B:THR112 3.2 14.5 1.0 O1B B:ADP600 3.6 20.2 1.0 PB B:ADP600 3.7 19.0 1.0 O B:SER232 3.8 21.7 1.0 O2A B:ADP600 3.9 32.0 1.0 CG2 B:THR112 4.1 11.3 1.0 O B:HOH639 4.2 17.6 1.0 OD2 B:ASP265 4.3 19.2 1.0 N B:THR112 4.4 13.9 1.0 CA B:THR112 4.4 15.4 1.0 O3A B:ADP600 4.5 25.0 1.0 O B:HOH607 4.6 21.3 1.0 C B:SER232 4.7 19.6 1.0 PA B:ADP600 4.8 28.4 1.0 OD1 B:ASP265 4.8 18.9 1.0 CB B:SER232 4.8 15.1 1.0 O B:HOH641 4.9 27.3 1.0 O2B B:ADP600 5.0 24.9 1.0 CG B:ASP265 5.0 17.7 1.0

C.D.Cox, M.J.Breslin, B.J.Mariano, P.J.Coleman, C.A.Buser, E.S.Walsh, K.Hamilton, H.E.Huber, N.E.Kohl, M.Torrent, Y.Yan, L.C.Kuo, G.D.Hartman. Kinesin Spindle Protein (Ksp) Inhibitors. Part 1: the Discovery of 3,5-Diaryl-4,5-Dihydropyrazoles As Potent and Selective Inhibitors of the Mitotic Kinesin Ksp Bioorg.Med.Chem.Lett. V. 15 2041 2005.
ISSN: ISSN 0960-894X
PubMed: 15808464
DOI: 10.1016/J.BMCL.2005.02.055