Magnesium in PDB 3b28: HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765

The structure of HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765, PDB code: 3b28 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)	35.44 / 1.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.980, 98.810, 64.180, 90.00, 124.43, 90.00
R / Rfree (%)	16.3 / 18.1

The structure of HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765 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 An Inhibitor CH5015765 (pdb code 3b28). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765, PDB code: 3b28:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765


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 An Inhibitor CH5015765 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg2 b:18.2 occ:1.00 O A:HOH245 2.0 21.2 1.0 O A:HOH249 2.0 20.3 1.0 O A:HOH448 2.0 17.5 1.0 O A:HOH616 2.0 13.8 0.5 O A:HOH382 2.0 17.5 1.0 O A:GLN133 2.1 12.6 1.0 O A:HOH616 2.5 20.6 0.5 C A:GLN133 3.1 12.3 1.0 O A:HOH383 3.2 22.2 0.5 CA A:GLN133 3.8 12.1 1.0 O A:HOH511 4.2 20.2 1.0 N A:PHE134 4.2 9.7 1.0 O A:HOH383 4.3 14.1 0.5 CB A:GLN133 4.3 14.1 1.0 O A:HOH617 4.3 18.2 1.0 CA A:PHE134 4.6 9.0 1.0 O A:HOH414 4.9 24.4 1.0

Magnesium binding site 2 out of 2 in the HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1 b:11.8 occ:0.50 O B:HOH620 2.1 15.9 1.0 O B:HOH619 2.1 14.3 1.0 O B:HOH618 2.1 13.8 1.0 OD1 B:ASP54 4.2 11.3 1.0 O B:HOH429 4.2 29.5 1.0 O B:HOH498 4.2 16.5 1.0 O B:HOH460 4.3 21.5 1.0 OD2 B:ASP54 4.3 11.6 1.0 CG B:ASP54 4.7 11.9 1.0 OG B:SER50 4.7 9.2 0.5 O B:HOH622 4.8 33.8 1.0 O B:HOH252 4.9 11.1 1.0

T.Miura, T.A.Fukami, K.Hasegawa, N.Ono, A.Suda, H.Shindo, D.O.Yoon, S.J.Kim, Y.J.Na, Y.Aoki, N.Shimma, T.Tsukuda, Y.Shiratori. Lead Generation of Heat Shock Protein 90 Inhibitors By A Combination of Fragment-Based Approach, Virtual Screening, and Structure-Based Drug Design Bioorg.Med.Chem.Lett. V. 21 5778 2011.
ISSN: ISSN 0960-894X
PubMed: 21875802
DOI: 10.1016/J.BMCL.2011.08.001