Fluorine in PDB 3ft8: Structure of HSP90 Bound with A Noval Fragment.

The structure of Structure of HSP90 Bound with A Noval Fragment., PDB code: 3ft8 was solved by J.B.Barker, R.K.Y.Cheng, S.Palan, B.Felicetti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.52 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.464, 90.973, 99.138, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 29.8

The binding sites of Fluorine atom in the Structure of HSP90 Bound with A Noval Fragment. (pdb code 3ft8). 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 Structure of HSP90 Bound with A Noval Fragment., PDB code: 3ft8:

Fluorine binding site 1 out of 1 in the Structure of HSP90 Bound with A Noval Fragment.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of HSP90 Bound with A Noval Fragment. within 5.0Å range: probe atom residue distance (Å) B Occ A:F237 b:34.0 occ:1.00 F23 A:MOJ237 0.0 34.0 1.0 C14 A:MOJ237 1.3 35.3 1.0 C15 A:MOJ237 2.4 35.6 1.0 C13 A:MOJ237 2.4 32.4 1.0 CE2 A:TYR139 3.3 41.6 1.0 CB A:ALA111 3.4 46.0 1.0 C16 A:MOJ237 3.7 37.3 1.0 C12 A:MOJ237 3.7 35.2 1.0 O A:HOH348 3.8 42.3 1.0 CD2 A:TYR139 3.9 39.7 1.0 O A:GLY135 3.9 35.5 1.0 CA A:VAL136 3.9 33.4 1.0 CG1 A:VAL136 3.9 32.8 1.0 O A:HOH343 3.9 40.0 1.0 O A:HOH285 4.0 38.6 1.0 C11 A:MOJ237 4.2 35.8 1.0 CB A:VAL136 4.2 33.5 1.0 CZ A:TYR139 4.3 39.7 1.0 CA A:ALA111 4.4 46.2 1.0 OH A:TYR139 4.5 43.4 1.0 O A:LEU107 4.5 40.6 1.0 O A:HOH283 4.7 38.3 1.0 C A:VAL136 4.7 33.6 1.0 C A:GLY135 4.7 36.0 1.0 N A:VAL136 4.8 34.3 1.0 C17 A:MOJ237 4.9 32.8 1.0 O A:VAL136 4.9 33.3 1.0 CB A:PHE138 4.9 35.2 1.0 N A:ALA111 5.0 45.7 1.0

J.J.Barker, O.Barker, R.Boggio, V.Chauhan, R.K.Cheng, V.Corden, S.M.Courtney, N.Edwards, V.M.Falque, F.Fusar, M.Gardiner, E.M.Hamelin, T.Hesterkamp, O.Ichihara, R.S.Jones, O.Mather, C.Mercurio, S.Minucci, C.A.Montalbetti, A.Muller, D.Patel, B.G.Phillips, M.Varasi, M.Whittaker, D.Winkler, C.J.Yarnold. Fragment-Based Identification of HSP90 Inhibitors. Chemmedchem V. 4 963 2009.
ISSN: ISSN 1860-7179
PubMed: 19301319
DOI: 10.1002/CMDC.200900011