Magnesium in PDB 2ye8: HSP90 Inhibitors and Drugs From Fragment and Virtual Screening

The structure of HSP90 Inhibitors and Drugs From Fragment and Virtual Screening, PDB code: 2ye8 was solved by S.D.Roughley, R.E.Hubbard, L.M.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.42 / 2.30
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.843, 90.908, 99.395, 90.00, 90.00, 90.00
R / Rfree (%)	21.231 / 28.338

The binding sites of Magnesium atom in the HSP90 Inhibitors and Drugs From Fragment and Virtual Screening (pdb code 2ye8). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the HSP90 Inhibitors and Drugs From Fragment and Virtual Screening, PDB code: 2ye8:

Magnesium binding site 1 out of 1 in the HSP90 Inhibitors and Drugs From Fragment and Virtual Screening


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of HSP90 Inhibitors and Drugs From Fragment and Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1224 b:39.1 occ:1.00 N A:GLN23 3.1 30.6 1.0 O A:HOH2125 3.2 31.0 1.0 OE1 A:GLN23 3.4 44.4 1.0 CG1 A:ILE26 3.7 30.4 1.0 CA A:PHE22 3.7 27.1 1.0 CG A:GLN23 3.7 38.1 1.0 CB A:GLN23 3.7 33.1 1.0 C A:PHE22 3.9 29.2 1.0 CD A:GLN23 4.0 43.1 1.0 CD1 A:PHE22 4.0 21.6 1.0 CA A:GLY108 4.0 32.2 1.0 CA A:GLN23 4.0 32.7 1.0 CB A:PHE22 4.2 26.5 1.0 CB A:ILE26 4.3 28.9 1.0 O A:HOH2008 4.4 48.1 1.0 O A:HOH2007 4.6 39.3 1.0 CG A:PHE22 4.6 24.8 1.0 O A:GLN23 4.7 34.1 1.0 O A:ALA21 4.7 26.7 1.0 CE1 A:PHE170 4.8 25.2 1.0 O A:HOH2142 4.8 31.9 1.0 CD1 A:ILE26 4.8 34.2 1.0 C A:GLY108 4.9 32.3 1.0 O A:GLY108 4.9 30.6 1.0 CG2 A:ILE26 4.9 27.5 1.0 N A:PHE22 4.9 26.4 1.0 C A:GLN23 4.9 33.4 1.0

S.D.Roughley, R.E.Hubbard. How Well Can Fragments Explore Accessed Chemical Space? A Case Study From Heat Shock Protein 90. J.Med.Chem. V. 54 3989 2011.
ISSN: ISSN 0022-2623
PubMed: 21561141
DOI: 10.1021/JM200350G