Fluorine in PDB 1uyk: Human HSP90-Alpha with 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2- Fluoro-9H-Purin-6-Ylamine

The structure of Human HSP90-Alpha with 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2- Fluoro-9H-Purin-6-Ylamine, PDB code: 1uyk was solved by L.Wright, X.Barril, B.Dymock, L.Sheridan, A.Surgenor, M.Beswick, M.Drysdale, A.Collier, A.Massey, N.Davies, A.Fink, C.Fromont, W.Aherne, K.Boxall, S.Sharp, P.Workman, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.42 / 2.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.840, 90.663, 98.684, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.8

The binding sites of Fluorine atom in the Human HSP90-Alpha with 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2- Fluoro-9H-Purin-6-Ylamine (pdb code 1uyk). 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 with 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2- Fluoro-9H-Purin-6-Ylamine, PDB code: 1uyk:

Fluorine binding site 1 out of 1 in the Human HSP90-Alpha with 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2- Fluoro-9H-Purin-6-Ylamine


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 with 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2- Fluoro-9H-Purin-6-Ylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1224 b:53.3 occ:1.00 F A:PUX1224 0.0 53.3 1.0 C14 A:PUX1224 1.7 53.4 1.0 N3 A:PUX1224 2.5 59.5 1.0 O A:GLY97 2.6 49.6 1.0 N A:GLY97 2.6 56.8 1.0 N4 A:PUX1224 2.8 60.8 1.0 CG2 A:ILE96 2.8 53.3 1.0 C A:GLY97 2.9 53.4 1.0 CA A:GLY97 3.0 54.3 1.0 C A:ILE96 3.5 56.7 1.0 CB A:ALA55 3.6 53.8 1.0 C13 A:PUX1224 3.9 57.1 1.0 N A:ILE96 3.9 56.0 1.0 O A:HOH2065 3.9 48.5 1.0 CA A:ILE96 4.0 55.6 1.0 N A:MET98 4.0 53.0 1.0 CB A:ILE96 4.0 55.5 1.0 C12 A:PUX1224 4.0 59.9 1.0 OG1 A:THR184 4.2 41.8 1.0 CG A:MET98 4.3 54.2 1.0 O A:ILE96 4.5 56.1 1.0 C11 A:PUX1224 4.5 56.6 1.0 CA A:ALA55 4.5 53.7 1.0 C A:GLY95 4.6 56.5 1.0 CA A:MET98 4.7 53.7 1.0 N5 A:PUX1224 4.9 58.9 1.0 CB A:MET98 5.0 53.5 1.0

L.Wright, X.Barril, B.Dymock, L.Sheridan, A.Surgenor, M.Beswick, M.Drysdale, A.Collier, A.Massey, N.Davies, A.Fink, C.Fromont, W.Aherne, K.Boxall, S.Sharp, P.Workman, R.E.Hubbard. Structure-Activity Relationships in Purine-Based Inhibitor Binding to HSP90 Isoforms Chem.Biol. V. 11 775 2004.
ISSN: ISSN 1074-5521
PubMed: 15217611
DOI: 10.1016/J.CHEMBIOL.2004.03.033