Fluorine in PDB 1uyf: Human HSP90-Alpha with 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro- 9-Pent-4-Ylnyl-9H-Purin-6-Ylamine

The structure of Human HSP90-Alpha with 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro- 9-Pent-4-Ylnyl-9H-Purin-6-Ylamine, PDB code: 1uyf 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 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.790, 91.509, 99.173, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 26.3

The structure of Human HSP90-Alpha with 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro- 9-Pent-4-Ylnyl-9H-Purin-6-Ylamine also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Human HSP90-Alpha with 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro- 9-Pent-4-Ylnyl-9H-Purin-6-Ylamine (pdb code 1uyf). 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-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro- 9-Pent-4-Ylnyl-9H-Purin-6-Ylamine, PDB code: 1uyf:

Fluorine binding site 1 out of 1 in the Human HSP90-Alpha with 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro- 9-Pent-4-Ylnyl-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-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro- 9-Pent-4-Ylnyl-9H-Purin-6-Ylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1224 b:49.3 occ:1.00 F A:PU11224 0.0 49.3 1.0 C4 A:PU11224 1.4 47.4 1.0 N2 A:PU11224 2.3 47.2 1.0 N1 A:PU11224 2.3 49.2 1.0 O A:HOH2225 2.8 42.3 1.0 CB A:ALA55 3.3 40.8 1.0 N A:GLY97 3.3 45.8 1.0 O A:GLY97 3.4 46.5 1.0 C1 A:PU11224 3.5 47.1 1.0 CG2 A:ILE96 3.5 43.0 1.0 C3 A:PU11224 3.5 47.2 1.0 O A:HOH2278 3.6 55.0 1.0 C A:GLY97 3.6 47.0 1.0 CA A:GLY97 3.7 46.6 1.0 O A:HOH2077 3.8 52.4 1.0 C2 A:PU11224 4.0 46.3 1.0 OG1 A:THR184 4.0 39.2 1.0 CG A:MET98 4.1 45.5 1.0 C A:ILE96 4.3 47.0 1.0 N A:ILE96 4.4 45.4 1.0 CA A:ALA55 4.4 45.6 1.0 N A:MET98 4.4 47.5 1.0 O A:HOH2149 4.5 58.9 1.0 N5 A:PU11224 4.6 42.0 1.0 CA A:ILE96 4.7 46.2 1.0 CE A:MET98 4.7 45.2 1.0 CB A:ILE96 4.7 46.6 1.0 O A:HOH2068 4.7 53.2 1.0 N4 A:PU11224 4.8 50.5 1.0 SD A:MET98 5.0 47.0 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