Magnesium in PDB 8ssv: Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71.

The structure of Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71., PDB code: 8ssv was solved by N.L.S.Que, D.T.Gewirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.07 / 1.72
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.902, 65.429, 75.376, 90, 95.2, 90
R / Rfree (%)	20.9 / 25.2

The structure of Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71. also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Iodine	(I)	2 atoms

The binding sites of Magnesium atom in the Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71. (pdb code 8ssv). 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 GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71., PDB code: 8ssv:

Magnesium binding site 1 out of 1 in the Crystal Structure of GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71.


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 GRP94 N-Terminal Domain Bound to the Purine Inhibitor Pu-H71. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg407 b:30.3 occ:1.00 OD1 B:ASP113 2.0 19.9 1.0 O B:HOH536 2.5 31.7 1.0 NH1 B:ARG116 2.7 32.7 1.0 CG B:ASP113 3.0 20.6 1.0 CZ B:PHE277 3.2 21.0 1.0 CD B:ARG116 3.2 24.8 1.0 CA B:ASP113 3.5 12.9 1.0 CB B:ASP113 3.6 17.4 1.0 CZ B:ARG116 3.7 31.5 1.0 CE1 B:PHE277 3.8 24.6 1.0 NE B:ARG116 3.9 29.1 1.0 OD2 B:ASP113 3.9 17.4 1.0 CE2 B:PHE277 4.2 20.1 1.0 N B:ASP113 4.2 14.8 1.0 ND2 B:ASN276 4.5 60.5 1.0 CG B:ARG116 4.5 22.5 1.0 O B:ASP113 4.5 19.8 1.0 C B:ASP113 4.5 17.7 1.0 CB B:ARG116 4.7 16.8 1.0 O B:LEU112 4.8 18.1 1.0 C B:LEU112 4.9 16.9 1.0 NH2 B:ARG116 4.9 31.8 1.0

N.L.S.Que, P.M.Seidler, W.J.Aw, G.Chiosis, D.T.Gewirth. Selective Inhibition of HSP90 Paralogs: Uncovering the Role of Helix 1 in GRP94-Selective Ligand Binding. Proteins 2024.
ISSN: ESSN 1097-0134
PubMed: 39473058
DOI: 10.1002/PROT.26756