Fluorine in PDB 5qhc: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-337

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-337, PDB code: 5qhc 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)	108.18 / 2.21
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	124.649, 124.649, 41.069, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 22.8

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 RK4-337 (pdb code 5qhc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-337, PDB code: 5qhc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-337


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 RK4-337 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:37.7 occ:0.44 F2 A:H2M305 0.0 37.7 0.4 C16 A:H2M305 1.3 32.5 0.4 F1 A:H2M305 2.0 35.0 0.4 F A:H2M305 2.1 27.8 0.4 C14 A:H2M305 2.2 32.3 0.4 C13 A:H2M305 2.9 32.9 0.4 CA A:GLY77 3.1 27.1 1.0 C15 A:H2M305 3.1 31.4 0.4 O A:GLY76 3.2 27.9 1.0 N A:GLY77 3.2 30.3 1.0 C A:GLY76 3.3 29.8 1.0 O A:HOH422 3.3 42.6 1.0 C A:GLY77 4.1 28.8 1.0 CD2 A:TYR41 4.1 31.9 1.0 C12 A:H2M305 4.1 33.4 0.4 CA A:GLY76 4.2 30.0 1.0 C10 A:H2M305 4.3 32.5 0.4 NH1 A:ARG61 4.3 47.6 1.0 O A:GLY77 4.6 30.5 1.0 O A:SER42 4.7 27.1 1.0 C11 A:H2M305 4.7 33.2 0.4 CG1 A:VAL43 4.7 32.8 1.0 CE2 A:TYR41 4.8 31.0 1.0 N A:LYS78 4.8 30.8 1.0 N A:GLY76 4.9 29.9 1.0 CB A:TYR41 4.9 30.9 1.0 CG A:TYR41 5.0 29.9 1.0

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-337


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-337 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:35.0 occ:0.44 F1 A:H2M305 0.0 35.0 0.4 C16 A:H2M305 1.4 32.5 0.4 F2 A:H2M305 2.0 37.7 0.4 F A:H2M305 2.2 27.8 0.4 C14 A:H2M305 2.4 32.3 0.4 C13 A:H2M305 2.8 32.9 0.4 CG1 A:VAL43 3.2 32.8 1.0 C15 A:H2M305 3.5 31.4 0.4 C A:GLY76 3.7 29.8 1.0 SG A:CYS73 3.7 57.2 1.0 O A:PHE74 3.8 32.7 1.0 O A:GLY76 3.8 27.9 1.0 CA A:GLY76 3.9 30.0 1.0 N A:GLY77 4.1 30.3 1.0 C12 A:H2M305 4.2 33.4 0.4 N A:GLY76 4.2 29.9 1.0 NH1 A:ARG61 4.5 47.6 1.0 O A:HOH422 4.5 42.6 1.0 O A:SER42 4.6 27.1 1.0 CA A:GLY77 4.6 27.1 1.0 C A:PRO75 4.6 27.5 1.0 C10 A:H2M305 4.7 32.5 0.4 CB A:VAL43 4.7 31.4 1.0 O A:PRO75 4.9 25.5 1.0 C A:PHE74 4.9 29.4 1.0 C11 A:H2M305 4.9 33.2 0.4

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-337


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with RK4-337 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:27.8 occ:0.44 F A:H2M305 0.0 27.8 0.4 C16 A:H2M305 1.3 32.5 0.4 F2 A:H2M305 2.1 37.7 0.4 F1 A:H2M305 2.2 35.0 0.4 C14 A:H2M305 2.3 32.3 0.4 C15 A:H2M305 2.6 31.4 0.4 CG1 A:VAL43 3.5 32.8 1.0 C13 A:H2M305 3.6 32.9 0.4 CB A:TYR41 3.7 30.9 1.0 N A:GLY77 3.8 30.3 1.0 O A:SER42 3.8 27.1 1.0 CD2 A:TYR41 3.9 31.9 1.0 C10 A:H2M305 4.0 32.5 0.4 CA A:GLY77 4.0 27.1 1.0 C A:GLY76 4.1 29.8 1.0 CG A:TYR41 4.2 29.9 1.0 CG2 A:ILE122 4.2 32.8 1.0 C A:SER42 4.5 27.9 1.0 C A:GLY77 4.5 28.8 1.0 O A:GLY77 4.5 30.5 1.0 CA A:GLY76 4.6 30.0 1.0 O A:GLY76 4.6 27.9 1.0 C12 A:H2M305 4.7 33.4 0.4 N A:SER42 4.7 28.8 1.0 CD1 A:ILE122 4.8 35.7 1.0 C11 A:H2M305 4.9 33.2 0.4 CA A:TYR41 4.9 30.4 1.0 CB A:VAL43 4.9 31.4 1.0 C A:TYR41 4.9 31.5 1.0 C9 A:H2M305 5.0 32.9 0.4

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.