Fluorine in PDB 4cwr: Human HSP90 Alpha N-Terminal Domain in Complex with An Aminotriazoloquinazoline Inhibitor

The structure of Human HSP90 Alpha N-Terminal Domain in Complex with An Aminotriazoloquinazoline Inhibitor, PDB code: 4cwr was solved by E.Casale, N.Amboldi, G.Brasca, D.Caronni, N.Colombo, C.Dalvit, E.R.Felder, G.Fogliatto, A.Isacchi, S.Mantegani, P.Polucci, L.Riceputi, F.Sola, C.Visco, F.Zuccotto, F.Casuscelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.708, 90.661, 99.378, 90.00, 90.00, 90.00
R / Rfree (%)	18.766 / 21.486

The binding sites of Fluorine atom in the Human HSP90 Alpha N-Terminal Domain in Complex with An Aminotriazoloquinazoline Inhibitor (pdb code 4cwr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human HSP90 Alpha N-Terminal Domain in Complex with An Aminotriazoloquinazoline Inhibitor, PDB code: 4cwr:

Fluorine binding site 1 out of 1 in the Human HSP90 Alpha N-Terminal Domain in Complex with An Aminotriazoloquinazoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human HSP90 Alpha N-Terminal Domain in Complex with An Aminotriazoloquinazoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1224 b:16.1 occ:1.00 F2 A:HAJ1224 0.0 16.1 1.0 C1 A:HAJ1224 1.3 15.5 1.0 C15 A:HAJ1224 2.3 16.0 1.0 C3 A:HAJ1224 2.4 15.2 1.0 N5 A:HAJ1224 2.9 14.5 1.0 C4 A:HAJ1224 2.9 15.0 1.0 O A:HOH2088 2.9 14.7 1.0 N A:GLY97 3.3 15.3 1.0 CB A:ALA55 3.3 13.5 1.0 O A:GLY97 3.4 15.6 1.0 CG2 A:ILE96 3.4 16.9 1.0 C A:GLY97 3.6 15.7 1.0 C14 A:HAJ1224 3.6 15.9 1.0 C12 A:HAJ1224 3.6 15.3 1.0 CA A:GLY97 3.7 15.5 1.0 CG A:MET98 4.1 15.8 1.0 C13 A:HAJ1224 4.1 15.7 1.0 CA A:ALA55 4.2 14.3 1.0 C6 A:HAJ1224 4.2 14.9 1.0 N9 A:HAJ1224 4.2 14.7 1.0 O A:HOH2055 4.3 28.1 1.0 C A:ILE96 4.3 16.1 1.0 N A:MET98 4.3 16.2 1.0 N A:ILE96 4.4 15.2 1.0 OG1 A:THR184 4.4 14.7 1.0 CB A:ILE96 4.6 16.2 1.0 CA A:ILE96 4.6 15.7 1.0 O A:HOH2045 4.8 15.4 1.0 N11 A:HAJ1224 4.8 14.7 1.0 CA A:MET98 4.9 15.8 1.0 SD A:MET98 5.0 16.0 1.0 O A:HOH2090 5.0 13.6 1.0 N8 A:HAJ1224 5.0 14.4 1.0

E.Casale, N.Amboldi, M.G.Brasca, D.Caronni, N.Colombo, C.Dalvit, E.R.Felder, G.Fogliatto, A.Galvani, A.Isacchi, P.Polucci, L.Riceputi, F.Sola, C.Visco, F.Zuccotto, F.Casuscelli. Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines As Novel HSP90 Inhibitors. Bioorg.Med.Chem. V. 22 4135 2014.
ISSN: ISSN 0968-0896
PubMed: 24980703
DOI: 10.1016/J.BMC.2014.05.056