Magnesium in PDB 2uyi: Crystal Structure of Ksp in Complex with Adp and Thiophene Containing Inhibitor 33

The structure of Crystal Structure of Ksp in Complex with Adp and Thiophene Containing Inhibitor 33, PDB code: 2uyi was solved by T.T.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.56 / 2.1
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.535, 80.139, 159.036, 90.00, 90.00, 90.00
R / Rfree (%)	23.7 / 29.4

The binding sites of Magnesium atom in the Crystal Structure of Ksp in Complex with Adp and Thiophene Containing Inhibitor 33 (pdb code 2uyi). 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 Adp and Thiophene Containing Inhibitor 33, PDB code: 2uyi:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Ksp in Complex with Adp and Thiophene Containing Inhibitor 33


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 Adp and Thiophene Containing Inhibitor 33 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:18.4 occ:1.00 OG1 A:THR112 1.9 15.9 1.0 O A:HOH2136 2.0 14.0 1.0 O A:HOH2037 2.1 19.0 1.0 O1B A:ADP601 2.1 13.6 1.0 O A:HOH2081 2.1 18.4 1.0 O A:HOH2135 2.2 20.2 1.0 CB A:THR112 3.1 16.6 1.0 PB A:ADP601 3.2 16.1 1.0 O3B A:ADP601 3.5 18.1 1.0 N A:THR112 3.9 16.3 1.0 O1A A:ADP601 4.0 18.0 1.0 CA A:THR112 4.0 16.5 1.0 CG2 A:THR112 4.1 14.8 1.0 O A:SER232 4.1 16.8 1.0 O A:HOH2071 4.2 22.5 1.0 O3A A:ADP601 4.3 20.0 1.0 O2B A:ADP601 4.3 15.8 1.0 O A:HOH2080 4.3 17.5 1.0 O B:HOH2030 4.4 26.2 1.0 OD2 A:ASP265 4.4 25.1 1.0 O A:HOH2101 4.5 22.6 1.0 PA A:ADP601 4.5 19.5 1.0 O2A A:ADP601 4.6 23.4 1.0 OD1 A:ASP265 4.6 21.5 1.0 O A:HOH2032 4.6 12.6 1.0 O A:HOH2134 4.9 21.0 1.0 CB A:LYS111 4.9 14.4 1.0 CG A:ASP265 5.0 19.1 1.0 O A:HOH2100 5.0 20.6 1.0 CE A:LYS111 5.0 9.7 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Ksp in Complex with Adp and Thiophene Containing Inhibitor 33


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 Adp and Thiophene Containing Inhibitor 33 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg603 b:23.4 occ:1.00 OG1 B:THR112 2.0 20.7 1.0 O1B B:ADP601 2.1 15.2 1.0 O B:HOH2136 2.1 11.9 1.0 O B:HOH2096 2.2 13.7 1.0 O B:HOH2084 2.2 16.8 1.0 O B:HOH2134 2.4 19.5 1.0 CB B:THR112 3.1 19.7 1.0 PB B:ADP601 3.3 17.5 1.0 O3B B:ADP601 3.4 17.9 1.0 N B:THR112 3.9 17.1 1.0 O1A B:ADP601 4.0 23.9 1.0 CA B:THR112 4.1 19.2 1.0 CG2 B:THR112 4.1 17.6 1.0 O B:SER232 4.2 21.2 1.0 O B:HOH2098 4.2 18.5 1.0 O B:HOH2077 4.3 21.1 1.0 O3A B:ADP601 4.3 21.2 1.0 O B:HOH2085 4.3 16.3 1.0 OD2 B:ASP265 4.3 23.8 1.0 O2B B:ADP601 4.4 13.6 1.0 OD1 B:ASP265 4.4 17.5 1.0 PA B:ADP601 4.5 21.9 1.0 O B:HOH2037 4.5 17.9 1.0 O2A B:ADP601 4.6 18.2 1.0 CG B:ASP265 4.8 20.7 1.0 O B:HOH2097 4.9 22.9 1.0 CB B:LYS111 4.9 16.8 1.0 O B:HOH2138 5.0 19.2 1.0 C B:LYS111 5.0 16.5 1.0

A.B.Pinkerton, T.T.Lee, T.Z.Hoffman, Y.Wang, M.Kahraman, T.G.Cook, D.Severance, T.C.Gahman, S.A.Noble, A.K.Shiau, R.L.Davis. Synthesis and Sar of Thiophene Containing Kinesin Spindle Protein (Ksp) Inhibitors. Bioorg.Med.Chem.Lett. V. 17 3562 2007.
ISSN: ISSN 0960-894X
PubMed: 17498954
DOI: 10.1016/J.BMCL.2007.04.076