Magnesium in PDB 2wi3: Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone

The structure of Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone, PDB code: 2wi3 was solved by P.A.Brough, X.Barril, J.Borgognoni, P.Chene, N.G.M.Davies, B.Davis, M.J.Drysdale, B.Dymock, S.A.Eccles, C.Garcia-Echeverria, C.Fromont, A.Hayes, R.E.Hubbard, A.M.Jordan, M.Rugaard-Jensen, A.Massey, A.Merret, A.Padfield, R.Parsons, T.Radimerski, F.I.Raynaud, A.Robertson, S.D.Roughley, J.Schoepfer, H.Simmonite, A.Surgenor, M.Valenti, S.Walls, P.Webb, M.Wood, P.Workman, L.M.Wright, 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 (°)	65.682, 89.172, 99.783, 90.00, 90.00, 90.00
R / Rfree (%)	19.772 / 24.248

The binding sites of Magnesium atom in the Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone (pdb code 2wi3). 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 Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone, PDB code: 2wi3:

Magnesium binding site 1 out of 1 in the Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1224 b:15.5 occ:1.00 O A:HOH2159 2.8 29.2 1.0 O A:HOH2038 3.0 42.2 1.0 OG A:SER113 3.2 29.7 1.0 N A:SER113 3.4 24.2 1.0 CB A:ILE110 3.6 23.8 1.0 CB A:SER113 3.7 25.3 1.0 O A:ILE110 3.8 20.4 1.0 C A:ILE110 3.9 22.0 1.0 CA A:ILE110 3.9 21.8 1.0 CG2 A:ILE110 4.0 23.4 1.0 N A:LYS112 4.1 22.2 1.0 CA A:SER113 4.2 25.0 1.0 CB A:LYS112 4.2 24.6 1.0 O A:HOH2014 4.3 36.8 1.0 CA A:LYS112 4.3 25.0 1.0 C A:LYS112 4.3 25.2 1.0 N A:ALA111 4.6 21.0 1.0 CG1 A:ILE110 4.8 24.2 1.0 CG A:LYS112 5.0 29.4 1.0

P.A.Brough, X.Barril, J.Borgognoni, P.Chene, N.G.M.Davies, B.Davis, M.J.Drysdale, B.Dymock, S.A.Eccles, C.Garcia-Echeverria, C.Fromont, A.Hayes, R.E.Hubbard, A.M.Jordan, M.R.Jensen, A.Massey, A.Merrett, A.Padfield, R.Parsons, T.Radimerski, F.I.Raynaud, A.Robertson, S.D.Roughley, J.Schoepfer, H.Simmonite, S.Y.Sharp, A.Surgenor, M.Valenti, S.Walls, P.Webb, M.Wood, P.Workman, L.M.Wright. Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2- Aminothieno[2,3-D]Pyrimidine Inhibitors of the HSP90 Molecular Chaperone. J.Med.Chem. V. 52 4794 2009.
ISSN: ISSN 0022-2623
PubMed: 19610616
DOI: 10.1021/JM900357Y