Magnesium in PDB 3wha: HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor

The structure of HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor, PDB code: 3wha 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)	44.13 / 1.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	107.170, 98.920, 64.240, 90.00, 124.55, 90.00
R / Rfree (%)	18.4 / 20

The structure of HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

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

Magnesium binding site 1 out of 1 in the HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic 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 Tricyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:13.7 occ:0.50 O B:HOH701 2.0 15.8 1.0 O B:HOH699 2.0 17.1 1.0 O B:HOH700 2.1 14.9 1.0 OD1 B:ASP54 4.2 12.6 1.0 O B:HOH524 4.2 32.4 1.0 O B:HOH461 4.3 16.8 1.0 OD2 B:ASP54 4.3 13.1 1.0 O B:HOH612 4.4 24.4 1.0 CG B:ASP54 4.7 12.4 1.0 O B:HOH702 4.7 42.3 1.0 OG B:SER50 4.8 16.3 1.0 O B:HOH436 4.9 11.7 1.0

A.Suda, K.Kawasaki, S.Komiyama, Y.Isshiki, D.-O.Yoon, S.-J.Kim, Y.-J.Na, 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 2-Amino-6-(1H,3H-Benzo[De]Isochromen-6-Yl)-1,3,5-Triazines As Novel HSP90 Inhibitors Bioorg.Med.Chem. V. 22 892 2014.
ISSN: ISSN 0968-0896
PubMed: 24369839
DOI: 10.1016/J.BMC.2013.11.036