Magnesium in PDB 8w4v: Crystal Structure of Human HSP90 in Complex with Compound 4

All present enzymatic activity of Crystal Structure of Human HSP90 in Complex with Compound 4:
3.6.4.10;

The structure of Crystal Structure of Human HSP90 in Complex with Compound 4, PDB code: 8w4v was solved by C.Xu, X.L.Zhang, F.Bai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.30 / 1.81
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.411, 88.599, 99.651, 90, 90, 90
R / Rfree (%)	16.8 / 19.5

The binding sites of Magnesium atom in the Crystal Structure of Human HSP90 in Complex with Compound 4 (pdb code 8w4v). 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 Crystal Structure of Human HSP90 in Complex with Compound 4, PDB code: 8w4v:

Magnesium binding site 1 out of 1 in the Crystal Structure of Human HSP90 in Complex with Compound 4


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 HSP90 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:34.8 occ:0.50 O A:HOH421 2.1 29.1 1.0 O A:HOH520 2.2 30.4 1.0 O A:HOH588 2.3 29.9 1.0 OD2 A:ASP54 4.3 16.9 1.0 O A:HOH586 4.3 28.9 1.0 O A:HOH544 4.4 27.4 1.0 OD1 A:ASP54 4.5 18.7 1.0 O A:HOH535 4.8 34.3 1.0 CG A:ASP54 4.8 17.3 1.0

C.Xu, X.Zhang, L.Zhao, G.M.Verkhivker, F.Bai. Accurate Characterization of Binding Kinetics and Allosteric Mechanisms For the HSP90 Chaperone Inhibitors Using Ai-Augmented Integrative Biophysical Studies Jacs Au 2024.
ISSN: ESSN 2691-3704
DOI: 10.1021/JACSAU.4C00123