Fluorine in PDB 5qh3: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191, PDB code: 5qh3 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)	107.59 / 1.65
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.965, 123.965, 40.854, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 20.5

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 NUOOA000191 (pdb code 5qh3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 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 NUOOA000191, PDB code: 5qh3:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191


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 NUOOA000191 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:35.9 occ:0.50 F1 A:H4G305 0.0 35.9 0.5 C13 A:H4G305 1.3 35.5 0.5 C8 A:H4G305 2.3 34.6 0.5 C12 A:H4G305 2.3 35.9 0.5 C1 A:H4G305 2.8 33.2 0.5 N A:GLY77 3.2 22.2 1.0 CA A:GLY77 3.2 22.6 1.0 O1 A:H4G305 3.2 34.4 0.5 C2 A:H4G305 3.4 33.6 0.5 CD2 A:TYR41 3.4 26.4 1.0 O A:HOH417 3.6 59.5 1.0 C11 A:H4G305 3.6 38.6 0.5 C9 A:H4G305 3.6 36.5 0.5 C A:GLY76 3.7 22.4 1.0 C A:GLY77 3.7 21.1 1.0 CB A:TYR41 3.8 23.8 1.0 O A:GLY77 4.0 21.6 1.0 CG A:TYR41 4.0 25.1 1.0 O A:SER42 4.1 21.6 1.0 O A:GLY76 4.1 22.4 1.0 C10 A:H4G305 4.1 37.6 0.5 CG1 A:VAL43 4.3 22.9 1.0 CE2 A:TYR41 4.4 28.9 1.0 CA A:GLY76 4.5 21.7 1.0 N A:LYS78 4.5 21.8 1.0 N1 A:H4G305 4.6 30.4 0.5 NH1 A:ARG67 4.6 87.3 1.0 F2 A:H4G305 4.7 39.6 0.5 NH2 A:ARG67 4.8 89.1 1.0 C A:SER42 4.9 21.2 1.0 N A:SER42 4.9 20.2 1.0 CA A:TYR41 4.9 22.2 1.0

Fluorine binding site 2 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191


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 NUOOA000191 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:39.6 occ:0.50 F2 A:H4G305 0.0 39.6 0.5 C11 A:H4G305 1.4 38.6 0.5 C10 A:H4G305 2.3 37.6 0.5 C12 A:H4G305 2.3 35.9 0.5 CD1 A:ILE122 3.1 31.9 1.0 O A:HOH556 3.4 56.4 1.0 C13 A:H4G305 3.6 35.5 0.5 C9 A:H4G305 3.6 36.5 0.5 O A:HOH542 3.7 62.1 1.0 CD1 A:ILE116 3.9 43.9 1.0 NH2 A:ARG67 4.0 89.1 1.0 CG1 A:ILE122 4.1 27.8 1.0 C8 A:H4G305 4.1 34.6 0.5 CZ A:ARG67 4.2 88.8 1.0 O A:HOH553 4.3 49.4 1.0 NE A:ARG67 4.5 86.8 1.0 NH1 A:ARG67 4.5 87.3 1.0 F1 A:H4G305 4.7 35.9 0.5 CE A:MET192 4.8 32.0 1.0

Fluorine binding site 3 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191


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 NUOOA000191 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:58.0 occ:0.48 F1 A:H4G306 0.0 58.0 0.5 C13 A:H4G306 1.4 49.2 0.5 C12 A:H4G306 2.3 45.0 0.5 C8 A:H4G306 2.4 46.6 0.5 O A:HOH487 2.6 32.6 1.0 ND2 A:ASN180 2.6 32.6 1.0 C1 A:H4G306 2.8 45.2 0.5 O A:HOH452 3.0 41.4 1.0 C11 A:H4G306 3.6 49.5 0.5 C9 A:H4G306 3.6 44.9 0.5 CG A:ASN180 3.9 28.8 1.0 C2 A:H4G306 4.0 41.6 0.5 C10 A:H4G306 4.1 48.5 0.5 O1 A:H4G306 4.2 43.8 0.5 CB A:PHE146 4.4 25.3 1.0 OD2 A:ASP183 4.5 33.9 1.0 OD1 A:ASN180 4.6 31.6 1.0 F2 A:H4G306 4.7 50.7 0.5 CA A:PHE146 4.8 23.2 1.0 OH A:TYR187 4.8 30.4 1.0 O A:VAL145 4.9 28.0 1.0 CB A:ASN180 4.9 28.4 1.0

Fluorine binding site 4 out of 4 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT7 in Complex with NUOOA000191 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:50.7 occ:0.48 F2 A:H4G306 0.0 50.7 0.5 C11 A:H4G306 1.4 49.5 0.5 C12 A:H4G306 2.3 45.0 0.5 C10 A:H4G306 2.3 48.5 0.5 OE1 A:GLU182 3.3 50.5 1.0 CB A:GLU182 3.5 40.9 1.0 CD A:GLU182 3.5 53.5 1.0 C13 A:H4G306 3.6 49.2 0.5 C9 A:H4G306 3.6 44.9 0.5 OE2 A:GLU182 3.9 64.6 1.0 CG A:GLU182 4.0 44.6 1.0 C8 A:H4G306 4.1 46.6 0.5 F1 A:H4G306 4.7 58.0 0.5 CA A:GLU182 4.7 34.2 1.0 C A:GLU182 4.8 32.0 1.0 O A:GLU182 4.9 29.2 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.