Magnesium in PDB 2x7c: Crystal Structure of Human Kinesin EG5 in Complex with (S)-Enastron

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (S)-Enastron, PDB code: 2x7c was solved by H.Y.K.Kaan, V.Ulaganathan, O.Rath, C.Laggner, H.Prokopcova, D.Dallinger, C.O.Kappe, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.620, 79.760, 159.330, 90.00, 90.00, 90.00
R / Rfree (%)	16.315 / 23.161

The binding sites of Magnesium atom in the Crystal Structure of Human Kinesin EG5 in Complex with (S)-Enastron (pdb code 2x7c). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Human Kinesin EG5 in Complex with (S)-Enastron, PDB code: 2x7c:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Human Kinesin EG5 in Complex with (S)-Enastron


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 Human Kinesin EG5 in Complex with (S)-Enastron within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:7.8 occ:1.00 O A:HOH2339 2.1 8.4 1.0 O A:HOH2228 2.1 6.3 1.0 OG1 A:THR112 2.1 6.2 1.0 O A:HOH2252 2.1 3.9 1.0 O1B A:ADP601 2.1 6.8 1.0 O A:HOH2335 2.2 5.3 1.0 CB A:THR112 3.1 6.2 1.0 PB A:ADP601 3.4 5.7 1.0 O3B A:ADP601 3.6 4.4 1.0 N A:THR112 3.9 4.2 1.0 CA A:THR112 4.1 6.5 1.0 OD2 A:ASP265 4.1 10.5 1.0 O1A A:ADP601 4.1 7.5 1.0 O A:HOH2255 4.1 7.5 1.0 CG2 A:THR112 4.2 10.0 1.0 O A:HOH2081 4.2 19.7 1.0 O A:SER232 4.2 11.9 1.0 O A:HOH2229 4.3 10.3 1.0 O A:HOH2094 4.3 3.6 1.0 OD1 A:ASP265 4.3 12.4 1.0 O3A A:ADP601 4.4 9.9 1.0 O A:HOH2213 4.4 22.1 1.0 O2B A:ADP601 4.4 8.1 1.0 PA A:ADP601 4.6 8.7 1.0 O2A A:ADP601 4.7 9.5 1.0 CG A:ASP265 4.7 10.2 1.0 CB A:LYS111 4.9 6.3 1.0 O A:HOH2253 4.9 22.8 1.0 C A:LYS111 5.0 5.6 1.0 O A:HOH2234 5.0 19.0 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Human Kinesin EG5 in Complex with (S)-Enastron


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 Human Kinesin EG5 in Complex with (S)-Enastron within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg702 b:7.2 occ:1.00 O B:HOH2334 2.0 5.9 1.0 O1B B:ADP602 2.0 5.0 1.0 O B:HOH2257 2.1 5.4 1.0 OG1 B:THR112 2.1 7.2 1.0 O B:HOH2335 2.1 5.3 1.0 O B:HOH2225 2.2 6.4 1.0 CB B:THR112 3.1 6.6 1.0 PB B:ADP602 3.2 6.2 1.0 O3B B:ADP602 3.5 5.7 1.0 N B:THR112 3.9 5.7 1.0 CA B:THR112 4.1 6.4 1.0 O1A B:ADP602 4.1 9.4 1.0 OD2 B:ASP265 4.1 11.9 1.0 CG2 B:THR112 4.2 8.6 1.0 O B:SER232 4.2 10.3 1.0 O B:HOH2223 4.2 9.5 1.0 O B:HOH2259 4.2 7.5 1.0 O2B B:ADP602 4.3 8.8 1.0 O3A B:ADP602 4.3 7.8 1.0 O B:HOH2084 4.3 12.3 1.0 OD1 B:ASP265 4.4 9.6 1.0 O B:HOH2097 4.4 6.6 1.0 PA B:ADP602 4.5 8.6 1.0 O2A B:ADP602 4.6 11.8 1.0 O B:HOH2209 4.7 17.7 1.0 CG B:ASP265 4.7 9.9 1.0 CB B:LYS111 4.8 4.7 1.0 CE B:LYS111 4.9 4.5 1.0 NZ B:LYS111 4.9 5.2 1.0 C B:LYS111 5.0 6.3 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Human Kinesin EG5 in Complex with (S)-Enastron


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human Kinesin EG5 in Complex with (S)-Enastron within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg703 b:7.6 occ:1.00 O B:HOH2231 1.9 27.4 1.0 O B:HOH2259 2.6 7.5 1.0 O B:HOH2232 2.8 15.3 1.0 O B:ASP265 2.8 5.0 1.0 O B:SER235 2.8 4.1 1.0 OD1 B:ASP265 2.9 9.6 1.0 O B:LEU266 3.0 6.6 1.0 O B:HOH2257 3.3 5.4 1.0 C B:LEU266 3.4 6.3 1.0 C B:ASP265 3.4 6.7 1.0 CG B:ASP265 3.4 9.9 1.0 C B:SER235 3.9 5.6 1.0 N B:ALA267 3.9 6.3 1.0 OD2 B:ASP265 4.1 11.9 1.0 CB B:ASP265 4.1 6.4 1.0 N B:LEU266 4.1 6.9 1.0 O B:SER232 4.2 10.3 1.0 CA B:LEU266 4.2 6.1 1.0 CA B:ALA267 4.2 5.5 1.0 CA B:HIS236 4.2 5.6 1.0 N B:SER237 4.3 6.0 1.0 CA B:ASP265 4.3 6.9 1.0 O B:HOH2225 4.4 6.4 1.0 OG B:SER235 4.4 6.7 1.0 N B:HIS236 4.5 5.6 1.0 OG B:SER237 4.6 11.7 1.0 C B:HIS236 4.6 6.8 1.0 O B:HOH2155 4.7 11.2 1.0 O B:HOH2258 4.8 16.7 1.0 CA B:SER235 4.9 4.8 1.0

H.Y.K.Kaan, V.Ulaganathan, O.Rath, H.Prokopcova, D.Dallinger, C.O.Kappe, F.Kozielski. Structural Basis For Inhibition of EG5 By Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol. J.Med.Chem. V. 53 5676 2010.
ISSN: ISSN 0022-2623
PubMed: 20597485
DOI: 10.1021/JM100421N