Magnesium in PDB 2x7e: Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol, PDB code: 2x7e 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 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.597, 79.849, 160.063, 90.00, 90.00, 90.00
R / Rfree (%)	19.583 / 27.323

The structure of Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol (pdb code 2x7e). 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 Human Kinesin EG5 in Complex with (R)-Fluorastrol, PDB code: 2x7e:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol


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 (R)-Fluorastrol within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:16.0 occ:1.00 O A:HOH2168 1.9 6.5 1.0 O1B A:ADP600 2.0 9.2 1.0 OG1 A:THR112 2.1 8.2 1.0 O A:HOH2108 2.1 6.0 1.0 O A:HOH2170 2.1 7.0 1.0 O A:HOH2124 2.2 5.8 1.0 CB A:THR112 3.1 8.8 1.0 PB A:ADP600 3.2 8.4 1.0 O3B A:ADP600 3.4 12.3 1.0 N A:THR112 4.0 9.4 1.0 O A:SER232 4.1 10.7 1.0 CA A:THR112 4.1 8.6 1.0 CG2 A:THR112 4.1 6.1 1.0 O A:HOH2107 4.1 9.3 1.0 O1A A:ADP600 4.1 9.1 1.0 O A:HOH2125 4.2 11.0 1.0 O2B A:ADP600 4.3 12.7 1.0 OD2 A:ASP265 4.3 21.3 1.0 O3A A:ADP600 4.3 12.2 1.0 O A:HOH2043 4.4 6.6 1.0 OD1 A:ASP265 4.5 18.2 1.0 PA A:ADP600 4.6 11.8 1.0 O2A A:ADP600 4.6 14.6 1.0 CG A:ASP265 4.9 15.8 1.0 O A:HOH2169 4.9 14.3 1.0 CB A:LYS111 5.0 8.5 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human Kinesin EG5 in Complex with (R)-Fluorastrol


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 (R)-Fluorastrol within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg604 b:12.9 occ:1.00 O1B B:ADP603 1.9 9.3 1.0 O B:HOH2162 1.9 6.4 1.0 O B:HOH2098 2.0 9.3 1.0 O B:HOH2115 2.2 5.5 1.0 OG1 B:THR112 2.2 8.2 1.0 O B:HOH2160 2.2 9.2 1.0 CB B:THR112 3.1 10.8 1.0 PB B:ADP603 3.1 10.3 1.0 O3B B:ADP603 3.5 12.9 1.0 N B:THR112 3.9 10.8 1.0 O1A B:ADP603 4.1 10.6 1.0 CA B:THR112 4.1 11.0 1.0 O B:HOH2034 4.1 30.0 1.0 O B:SER232 4.1 10.3 1.0 OD2 B:ASP265 4.2 13.2 1.0 O3A B:ADP603 4.2 8.9 1.0 CG2 B:THR112 4.2 8.0 1.0 O B:HOH2116 4.2 11.5 1.0 O2B B:ADP603 4.2 12.5 1.0 O B:HOH2033 4.5 5.8 1.0 PA B:ADP603 4.5 10.1 1.0 O B:HOH2097 4.6 9.5 1.0 O2A B:ADP603 4.6 12.1 1.0 OD1 B:ASP265 4.7 14.2 1.0 CB B:LYS111 4.9 6.9 1.0 CG B:ASP265 4.9 10.8 1.0 O B:HOH2161 5.0 10.8 1.0 CE B:LYS111 5.0 12.8 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