Magnesium in PDB 2uwd: Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs

The structure of Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs, PDB code: 2uwd was solved by S.Y.Sharp, C.Prodromou, K.Boxall, M.V.Powers, J.L.Holmes, G.Box, T.P.Matthews, K.M.Cheung, A.Kalusa, K.James, A.Hayes, A.Hardcastle, B.Dymock, P.A.Brough, X.Barril, J.E.Cansfield, L.M.Wright, A.Surgenor, N.Foloppe, W.Aherne, L.Pearl, K.Jones, E.Mcdonald, F.Raynaud, S.Eccles, M.Drysdale, P.Workman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.94 / 1.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.297, 88.683, 99.701, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 25.9

The structure of Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs (pdb code 2uwd). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs, PDB code: 2uwd:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1225 b:56.0 occ:1.00 O A:HOH2076 3.3 40.8 1.0 O A:ASP86 3.3 28.9 1.0 O A:ARG87 3.3 25.4 1.0 CB A:HIS189 3.4 23.5 1.0 CA A:HIS189 3.6 22.8 1.0 CB A:ARG87 3.8 27.4 1.0 C A:HIS189 3.8 22.2 1.0 N A:LEU190 3.8 22.1 1.0 OE2 A:GLU146 4.0 38.9 1.0 C A:ARG87 4.0 25.8 1.0 O A:LEU190 4.1 22.8 1.0 ND1 A:HIS189 4.2 29.7 1.0 CG A:HIS189 4.3 26.7 1.0 CD A:ARG87 4.3 33.8 1.0 CA A:ARG87 4.4 27.1 1.0 C A:ASP86 4.4 30.1 1.0 NH1 A:ARG87 4.5 38.8 1.0 O A:HIS189 4.5 21.2 1.0 NE A:ARG87 4.5 39.5 1.0 CG A:ARG87 4.6 28.7 1.0 CZ A:ARG87 4.6 40.0 1.0 CG2 A:THR88 4.6 23.5 1.0 N A:ARG87 4.9 28.7 1.0 CD A:GLU146 4.9 29.4 1.0 CA A:LEU190 4.9 22.9 1.0 C A:LEU190 4.9 23.6 1.0

Magnesium binding site 2 out of 2 in the Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Inhibition of the HSP90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole, Isoxazole Amide Analogs within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1226 b:25.2 occ:1.00 OG A:SER113 3.0 30.6 1.0 O A:HOH2175 3.0 26.1 1.0 N A:SER113 3.3 30.0 1.0 CB A:SER113 3.6 30.3 1.0 O A:ILE110 3.6 26.2 1.0 C A:ILE110 3.7 25.7 1.0 CB A:ILE110 3.8 25.6 1.0 CA A:ILE110 3.8 26.0 1.0 N A:LYS112 3.9 27.6 1.0 CA A:SER113 4.0 29.9 1.0 CB A:LYS112 4.0 29.4 1.0 CG2 A:ILE110 4.2 24.4 1.0 C A:LYS112 4.2 29.6 1.0 CA A:LYS112 4.2 29.4 1.0 N A:ALA111 4.4 26.2 1.0 C A:ALA111 4.8 26.4 1.0 O A:HOH2177 4.9 39.7 1.0 O A:HOH2014 4.9 39.6 1.0 N A:GLY114 5.0 29.5 1.0

S.Y.Sharp, C.Prodromou, K.Boxall, M.V.Powers, J.L.Holmes, G.Box, T.P.Matthews, K.M.Cheung, A.Kalusa, K.James, A.Hayes, A.Hardcastle, B.Dymock, P.A.Brough, X.Barril, J.E.Cansfield, L.Wright, A.Surgenor, N.Foloppe, R.E.Hubbard, W.Aherne, L.Pearl, K.Jones, E.Mcdonald, F.Raynaud, S.Eccles, M.Drysdale, P.Workman. Inhibition of the Heat Shock Protein 90 Molecular Chaperone in Vitro and in Vivo By Novel, Synthetic, Potent Resorcinylic Pyrazole/Isoxazole Amide Analogues. Mol. Cancer Ther. V. 6 1198 2007.
ISSN: ISSN 1535-7163
PubMed: 17431102
DOI: 10.1158/1535-7163.MCT-07-0149