Fluorine in PDB 7hap: Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13088

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13088:
3.6.4.10;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13088, PDB code: 7hap was solved by L.Huang, W.Wang, Z.Zhu, Q.Li, M.Li, H.Zhou, Q.Xu, W.Wen, Q.Wang, F.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.66 / 2.35
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.7, 91.72, 98.99, 90, 90, 90
R / Rfree (%)	20.4 / 24.8

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13088 (pdb code 7hap). 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 Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13088, PDB code: 7hap:

Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13088


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13088 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:41.1 occ:0.85 F12 A:FMQ301 0.0 41.1 0.8 C9 A:FMQ301 1.4 41.0 0.8 C8 A:FMQ301 2.3 42.5 0.8 C10 A:FMQ301 2.3 42.6 0.8 C11 A:FMQ301 3.6 41.8 0.8 C7 A:FMQ301 3.6 42.5 0.8 CG2 A:ILE96 3.7 42.3 1.0 CD A:LYS58 3.8 66.0 1.0 C6 A:FMQ301 4.1 41.6 0.8 NZ A:LYS58 4.3 77.5 1.0 CA A:ALA55 4.3 42.6 1.0 CB A:LYS58 4.6 46.3 1.0 CB A:ALA55 4.6 36.4 1.0 CE A:LYS58 4.7 64.9 1.0 CG A:LYS58 4.7 59.6 1.0 N A:ALA55 4.8 40.0 1.0 O A:ASP54 4.9 40.7 1.0

L.Huang, W.Wang, Z.Zhu, Q.Li, M.Li, H.Zhou, Q.Xu, W.Wen, Q.Wang, F.Yu. Novel Starting Points For Fragment-Based Drug Design Against Human Heat-Shock Protein 90 Identified Using Crystallographic Fragment Screening. Iucrj V. 12 177 2025.
ISSN: ESSN 2052-2525
PubMed: 39819741
DOI: 10.1107/S2052252524012247