Fluorine in PDB 4u93: Crystal Structure of HSP90-Alpha N-Domain Bound to the Inhibitor Nvp- HSP990

The structure of Crystal Structure of HSP90-Alpha N-Domain Bound to the Inhibitor Nvp- HSP990, PDB code: 4u93 was solved by C.R.Bellamacina, C.M.Shafer, D.Bussiere, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.27 / 1.55
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.726, 99.237, 91.561, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.3

The binding sites of Fluorine atom in the Crystal Structure of HSP90-Alpha N-Domain Bound to the Inhibitor Nvp- HSP990 (pdb code 4u93). 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 Crystal Structure of HSP90-Alpha N-Domain Bound to the Inhibitor Nvp- HSP990, PDB code: 4u93:

Fluorine binding site 1 out of 1 in the Crystal Structure of HSP90-Alpha N-Domain Bound to the Inhibitor Nvp- HSP990


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of HSP90-Alpha N-Domain Bound to the Inhibitor Nvp- HSP990 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:15.1 occ:1.00 F17 A:990301 0.0 15.1 1.0 C16 A:990301 1.3 12.6 1.0 C18 A:990301 2.4 11.8 1.0 C19 A:990301 2.4 12.7 1.0 CE2 A:TYR139 3.3 16.9 1.0 CB A:ALA111 3.5 19.0 1.0 C8 A:990301 3.6 9.5 1.0 C20 A:990301 3.6 11.6 1.0 CG1 A:VAL136 3.7 12.7 1.0 O A:GLY135 3.7 13.2 1.0 O A:HOH406 3.9 31.9 1.0 OH A:TYR139 3.9 19.6 1.0 CA A:VAL136 4.0 11.5 1.0 O A:HOH666 4.0 26.1 1.0 CZ A:TYR139 4.1 16.0 1.0 CD1 A:ILE110 4.1 19.8 0.7 CA A:ALA111 4.1 18.8 1.0 CD2 A:TYR139 4.1 14.0 1.0 C7 A:990301 4.1 10.6 1.0 CB A:VAL136 4.2 11.6 1.0 O A:HOH513 4.4 14.0 1.0 O A:LEU107 4.5 14.7 1.0 C A:GLY135 4.7 12.8 1.0 N A:ALA111 4.7 19.3 1.0 C A:VAL136 4.8 10.5 1.0 N A:VAL136 4.8 11.7 1.0 C21 A:990301 4.8 10.5 1.0

C.M.Mcbride, B.Levine, Y.Xia, C.Bellamacina, T.Machajewski, Z.Gao, P.Renhowe, W.Antonios-Mccrea, P.Barsanti, K.Brinner, A.Costales, B.Doughan, X.Lin, A.Louie, M.Mckenna, K.Mendenhall, D.Poon, A.Rico, M.Wang, T.E.Williams, T.Abrams, S.Fong, T.Hendrickson, D.Lei, J.Lin, D.Menezes, N.Pryer, P.Taverna, Y.Xu, Y.Zhou, C.M.Shafer. Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate Nvp-HSP990. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25368984
DOI: 10.1021/JM501107Q