Magnesium in PDB 3vhc: HSP90 Alpha N-Terminal Domain in Complex with A Macrocyclic Inhibitor

The structure of HSP90 Alpha N-Terminal Domain in Complex with A Macrocyclic Inhibitor, PDB code: 3vhc was solved by T.A.Fukami, N.Ono, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.21 / 1.41
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.795, 44.004, 53.897, 90.00, 114.35, 90.00
R / Rfree (%)	19 / 22

The binding sites of Magnesium atom in the HSP90 Alpha N-Terminal Domain in Complex with A Macrocyclic Inhibitor (pdb code 3vhc). 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 Alpha N-Terminal Domain in Complex with A Macrocyclic Inhibitor, PDB code: 3vhc:

Magnesium binding site 1 out of 1 in the HSP90 Alpha N-Terminal Domain in Complex with A Macrocyclic Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of HSP90 Alpha N-Terminal Domain in Complex with A Macrocyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg237 b:31.0 occ:1.00 OD1 A:ASP54 2.0 17.0 1.0 O A:HOH454 2.0 17.3 1.0 O A:HOH455 2.1 40.6 1.0 O A:HOH482 2.2 35.5 1.0 O A:HOH383 2.4 25.1 1.0 CG A:ASP54 3.2 15.1 1.0 O A:HOH342 3.7 19.2 1.0 OD2 A:ASP54 3.9 15.6 1.0 O A:HOH250 4.0 35.6 1.0 O A:HOH295 4.0 32.7 1.0 OD2 A:ASP57 4.1 15.6 1.0 CA A:ASP54 4.3 11.6 1.0 CB A:ASP54 4.3 12.1 1.0 N A:ASP54 4.4 11.2 1.0 OG A:SER53 4.5 18.5 1.0 O A:SER50 4.6 12.1 1.0 OG A:SER50 4.7 11.2 0.5 CB A:SER53 4.9 12.7 1.0 C A:SER53 4.9 12.9 1.0

A.Suda, H.Koyano, T.Hayase, K.Hada, K.Kawasaki, S.Komiyama, K.Hasegawa, T.A.Fukami, S.Sato, T.Miura, N.Ono, T.Yamazaki, R.Saitoh, N.Shimma, Y.Shiratori, T.Tsukuda. Design and Synthesis of Novel Macrocyclic 2-Amino-6-Arylpyrimidine HSP90 Inhibitors Bioorg.Med.Chem.Lett. V. 22 1136 2012.
ISSN: ISSN 0960-894X
PubMed: 22192591
DOI: 10.1016/J.BMCL.2011.11.100