Magnesium in PDB 6ceo: Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor.

The structure of Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor., PDB code: 6ceo 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)	34.52 / 1.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.440, 88.930, 99.933, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 21.1

The binding sites of Magnesium atom in the Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor. (pdb code 6ceo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor., PDB code: 6ceo:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in the Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:47.8 occ:1.00 O A:HOH505 2.7 36.0 1.0 O A:GLU75 2.9 31.5 1.0 C A:GLY73 3.2 37.3 1.0 CA A:GLY73 3.2 37.0 1.0 O A:GLY73 3.4 35.9 1.0 N A:GLU75 3.5 35.3 1.0 CG2 A:THR94 3.5 27.8 1.0 OE2 A:GLU75 3.6 84.9 1.0 CB A:THR94 3.6 26.3 1.0 N A:LYS74 3.8 36.0 1.0 C A:GLU75 3.8 32.9 1.0 NH2 A:ARG182 4.0 24.6 1.0 CA A:GLU75 4.0 38.2 1.0 OG1 A:THR94 4.1 25.1 1.0 CB A:GLU75 4.2 41.1 1.0 C A:LYS74 4.3 38.9 1.0 N A:GLY73 4.5 36.7 1.0 O A:SER72 4.6 37.9 1.0 CA A:LYS74 4.6 37.2 1.0 CD A:GLU75 4.6 77.6 1.0 CZ A:ARG182 4.7 28.5 1.0 NH1 A:ARG182 4.8 28.9 1.0 CA A:THR94 5.0 21.9 1.0 C A:SER72 5.0 38.8 1.0

Magnesium binding site 2 out of 6 in the Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:43.4 occ:1.00 OD2 A:ASP54 2.6 27.2 1.0 OG A:SER50 2.8 31.7 1.0 OD1 A:ASN51 3.0 27.9 1.0 C A:SER50 3.5 25.7 1.0 O A:SER50 3.5 23.1 1.0 CG A:ASP54 3.5 32.2 1.0 N A:ASN51 3.5 23.9 1.0 CB A:SER50 3.7 29.1 1.0 CA A:ASN51 3.8 26.3 1.0 O A:HOH455 3.8 30.0 1.0 CG A:ASN51 4.1 33.0 1.0 OD1 A:ASP54 4.1 30.0 1.0 CA A:SER50 4.2 25.3 1.0 O A:HOH487 4.4 32.8 1.0 CB A:ASP54 4.5 28.2 1.0 CB A:ASN51 4.5 27.4 1.0 O A:HOH485 4.7 47.5 1.0 O A:GLU47 4.7 23.9 1.0 CAV A:D57301 4.9 67.2 1.0

Magnesium binding site 3 out of 6 in the Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:42.5 occ:1.00 O A:HOH547 2.5 35.3 1.0 O A:HOH426 2.7 30.2 1.0 ND2 A:ASN83 3.0 37.9 1.0 CG2 A:ILE81 3.7 24.2 1.0 CG A:ASN83 3.9 34.9 1.0 CB A:ASN83 3.9 30.4 1.0 O A:HOH517 4.5 42.3 1.0 O A:PRO82 4.5 29.0 1.0 O A:HOH457 4.5 25.1 1.0 O A:HOH412 4.8 29.6 1.0 CA A:ASN83 4.8 32.1 1.0

Magnesium binding site 4 out of 6 in the Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg305 b:43.4 occ:1.00 O A:HOH527 2.8 54.9 1.0 N A:LEU220 2.9 23.9 1.0 O A:HOH523 3.3 48.5 1.0 CA A:THR219 3.6 25.4 1.0 C A:THR219 3.8 22.6 1.0 O A:ILE218 3.8 29.7 1.0 O A:LEU220 3.8 27.0 1.0 CA A:LEU220 3.8 23.3 1.0 CB A:LEU220 3.9 21.0 1.0 O A:HOH466 4.2 35.2 1.0 CG2 A:THR219 4.2 24.8 1.0 C A:LEU220 4.3 26.7 1.0 CB A:THR219 4.5 25.0 1.0 N A:THR219 4.6 24.9 1.0 C A:ILE218 4.6 27.0 1.0 O A:HOH489 4.8 26.4 1.0 O A:THR219 5.0 22.7 1.0

Magnesium binding site 5 out of 6 in the Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg306 b:35.6 occ:1.00 OG A:SER113 2.9 40.2 1.0 O A:HOH526 3.1 36.3 1.0 N A:SER113 3.3 33.7 1.0 CB A:ILE110 3.5 36.3 1.0 O A:ILE110 3.6 34.2 1.0 CB A:SER113 3.6 42.1 1.0 C A:ILE110 3.6 33.9 1.0 CA A:ILE110 3.7 33.0 1.0 N A:LYS112 4.0 31.4 1.0 CA A:SER113 4.1 36.0 1.0 CG2 A:ILE110 4.1 37.4 1.0 CB A:LYS112 4.2 37.1 1.0 O A:HOH507 4.3 42.2 1.0 C A:LYS112 4.3 35.6 1.0 N A:ALA111 4.3 31.4 1.0 CA A:LYS112 4.4 37.8 1.0 CG1 A:ILE110 4.8 36.8 1.0 C A:ALA111 4.9 34.8 1.0 N A:GLY114 5.0 36.6 1.0

Magnesium binding site 6 out of 6 in the Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Structure of HSP90 Ntd with A GRP94-Selective Resorcinylic Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg307 b:50.5 occ:1.00 O A:GLU16 2.4 42.9 1.0 N A:THR174 3.0 31.0 1.0 C A:GLU16 3.4 46.3 1.0 CB A:ARG173 3.6 30.8 1.0 N A:GLU16 3.6 51.1 1.0 CA A:ARG173 3.7 29.8 1.0 CB A:THR174 3.8 31.9 1.0 OG1 A:THR174 3.8 34.1 1.0 CA A:GLU16 3.8 52.0 1.0 C A:ARG173 3.9 32.3 1.0 CA A:THR174 3.9 30.6 1.0 CB A:GLU16 3.9 48.3 1.0 O A:HOH497 4.0 43.5 1.0 O A:THR174 4.1 38.6 1.0 O A:HOH411 4.5 33.2 1.0 C A:THR174 4.5 33.1 1.0 N A:VAL17 4.6 40.5 1.0 CG A:ARG173 4.8 31.6 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