Magnesium in PDB 5vyy: Structure of Human HSP90-Alpha Bound to Resorcinylic Inhibitor Bnim

The structure of Structure of Human HSP90-Alpha Bound to Resorcinylic Inhibitor Bnim, PDB code: 5vyy was solved by N.S.Que, D.T.Gewirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.51 / 1.79
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	67.075, 92.055, 85.262, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 21.9

The structure of Structure of Human HSP90-Alpha Bound to Resorcinylic Inhibitor Bnim also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Magnesium atom in the Structure of Human HSP90-Alpha Bound to Resorcinylic Inhibitor Bnim (pdb code 5vyy). 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 Structure of Human HSP90-Alpha Bound to Resorcinylic Inhibitor Bnim, PDB code: 5vyy:

Magnesium binding site 1 out of 1 in the Structure of Human HSP90-Alpha Bound to Resorcinylic Inhibitor Bnim


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Human HSP90-Alpha Bound to Resorcinylic Inhibitor Bnim within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg305 b:31.9 occ:1.00 O A:HOH477 2.6 21.8 1.0 O A:HOH404 2.7 38.8 1.0 O A:ALA27 2.8 21.7 1.0 OG A:SER31 2.9 35.5 1.0 HG A:SER31 3.0 42.6 1.0 HB1 A:ALA27 3.0 29.2 1.0 HA A:ALA27 3.1 25.0 1.0 HB2 A:MET30 3.1 23.6 1.0 O A:ALA166 3.5 39.1 1.0 C A:ALA27 3.5 22.0 1.0 H A:SER31 3.6 24.6 1.0 CA A:ALA27 3.6 20.8 1.0 H A:GLY168 3.6 28.7 1.0 HA2 A:GLY168 3.7 22.3 1.0 CB A:ALA27 3.7 24.4 1.0 N A:SER31 3.9 20.5 1.0 N A:GLY168 3.9 23.9 1.0 HB3 A:MET30 3.9 23.6 1.0 CB A:MET30 3.9 19.7 1.0 HB1 A:ALA166 4.0 33.2 1.0 CB A:SER31 4.1 29.5 1.0 C A:ALA166 4.1 33.5 1.0 HB2 A:ALA27 4.1 29.2 1.0 CA A:GLY168 4.3 18.6 1.0 HA A:SER31 4.3 25.6 1.0 HB2 A:SER31 4.3 35.4 1.0 CA A:SER31 4.4 21.3 1.0 HA A:ALA166 4.4 29.7 1.0 C A:MET30 4.4 20.4 1.0 HB3 A:ALA27 4.5 29.2 1.0 C A:GLY167 4.6 29.0 1.0 HA3 A:GLY168 4.6 22.3 1.0 HA2 A:GLY167 4.6 36.5 1.0 CA A:MET30 4.7 20.6 1.0 CA A:ALA166 4.7 24.7 1.0 H A:MET30 4.7 22.7 1.0 N A:GLN28 4.8 23.5 1.0 CB A:ALA166 4.8 27.6 1.0 N A:GLY167 4.8 27.4 1.0 HB3 A:SER31 4.8 35.4 1.0 CA A:GLY167 4.9 30.4 1.0 N A:ALA27 5.0 22.4 1.0

N.L.S.Que, V.M.Crowley, A.S.Duerfeldt, J.Zhao, C.N.Kent, B.S.J.Blagg, D.T.Gewirth. Structure Based Design of A GRP94-Selective Inhibitor: Exploiting A Key Residue in GRP94 to Optimize Paralog-Selective Binding. J. Med. Chem. V. 61 2793 2018.
ISSN: ISSN 1520-4804
PubMed: 29528635
DOI: 10.1021/ACS.JMEDCHEM.7B01608