Fluorine in PDB 5qhe: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-350

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-350, PDB code: 5qhe was solved by T.Krojer, R.Talon, M.Fairhead, L.Diaz Saez, A.R.Bradley, A.Aimon, P.Collins, J.Brandao-Neto, A.Douangamath, G.F.Ruda, T.Szommer, V.Srikannathasan, J.Elkins, J.Spencer, N.London, A.Nelson, P.E.Brennan, K.Huber, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	108.44 / 1.74
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.220, 125.220, 41.270, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 21.9

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-350 (pdb code 5qhe). 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 of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-350, PDB code: 5qhe:

Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-350


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 of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-350 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:31.7 occ:0.46 F A:H1P305 0.0 31.7 0.5 C13 A:H1P305 1.4 33.0 0.5 C12 A:H1P305 2.4 34.2 0.5 C14 A:H1P305 2.4 30.3 0.5 C A:GLY76 3.2 28.0 1.0 O A:GLY76 3.3 26.1 1.0 CA A:GLY76 3.6 27.7 1.0 C11 A:H1P305 3.7 32.1 0.5 O A:PHE74 3.7 25.5 1.0 C15 A:H1P305 3.7 32.1 0.5 N A:GLY77 3.7 27.3 1.0 CG1 A:VAL43 3.8 27.8 1.0 N A:GLY76 3.8 26.6 1.0 NH1 A:ARG61 3.8 48.6 1.0 SG A:CYS73 3.8 53.4 1.0 C10 A:H1P305 4.2 31.4 0.5 CA A:GLY77 4.3 26.0 1.0 C A:PRO75 4.4 26.6 1.0 O A:HOH471 4.4 45.4 1.0 O A:SER42 4.7 22.9 1.0 O A:PRO75 4.7 23.5 1.0 CZ A:ARG61 4.8 44.9 1.0 C A:PHE74 4.8 25.4 1.0

T.Krojer, R.Talon, M.Fairhead, L.Diaz Saez, A.R.Bradley, A.Aimon, P.Collins, J.Brandao-Neto, A.Douangamath, G.F.Ruda, T.Szommer, V.Srikannathasan, J.Elkins, J.Spencer, N.London, A.Nelson, P.E.Brennan, K.Huber, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft. Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) To Be Published.