Chlorine 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:

Fluorine

(F)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine 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:

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1224 b:50.1 occ:1.00 CL A:PU11224 0.0 50.1 1.0 C13 A:PU11224 1.8 50.8 1.0 C15 A:PU11224 2.7 52.1 1.0 C12 A:PU11224 2.8 50.5 1.0 C20 A:PU11224 3.1 51.6 1.0 C5 A:PU11224 3.1 50.5 1.0 O3 A:PU11224 3.2 54.0 1.0 N3 A:PU11224 3.2 47.1 1.0 C6 A:PU11224 3.2 46.9 1.0 CD1 A:PHE138 3.6 43.4 1.0 CE1 A:PHE138 3.6 42.4 1.0 CE A:MET98 3.6 45.2 1.0 N4 A:PU11224 3.8 50.5 1.0 C2 A:PU11224 4.0 46.3 1.0 O A:HOH2277 4.0 43.2 1.0 C17 A:PU11224 4.0 51.9 1.0 SD A:MET98 4.0 47.0 1.0 C14 A:PU11224 4.1 49.3 1.0 CG1 A:VAL150 4.1 39.2 1.0 CG A:PHE138 4.2 45.0 1.0 CG2 A:VAL150 4.2 39.8 1.0 CZ A:PHE138 4.3 39.5 1.0 C1 A:PU11224 4.3 47.1 1.0 CG2 A:VAL186 4.4 39.4 1.0 C16 A:PU11224 4.6 52.2 1.0 C7 A:PU11224 4.7 51.6 1.0 CB A:VAL150 4.7 43.6 1.0 CD2 A:PHE138 4.7 41.1 1.0 CE2 A:PHE138 4.8 43.6 1.0 C3 A:PU11224 4.8 47.2 1.0 CG2 A:THR184 4.9 39.5 1.0 CB A:PHE138 4.9 45.2 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