Fluorine in PDB 5qtr: Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Fs-3764

The structure of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Fs-3764, PDB code: 5qtr was solved by Y.Dubianok, T.Krojer, H.Kovacs, F.Moriaud, N.Wright, C.Strain-Damerell, N.Burgess-Brown, 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)	35.06 / 1.55
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	48.992, 59.760, 80.343, 79.35, 81.73, 75.91
R / Rfree (%)	19.8 / 22.4

The structure of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Fs-3764 also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Fs-3764 (pdb code 5qtr). 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 -- Crystal Structure of NUDT5 in Complex with Fs-3764, PDB code: 5qtr:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Fs-3764


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 NUDT5 in Complex with Fs-3764 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:44.5 occ:0.79 F A:PWP305 0.0 44.5 0.8 C A:PWP305 1.3 35.9 0.8 C5 A:PWP305 2.3 30.2 0.8 C1 A:PWP305 2.4 37.4 0.8 CZ2 A:TRP28 3.2 34.5 0.8 CH2 A:TRP28 3.5 35.7 0.8 C6 A:PWP305 3.6 30.0 0.8 C2 A:PWP305 3.6 32.8 0.8 CE2 A:TRP28 3.7 31.1 0.8 C3 A:PWP305 4.1 29.0 0.8 CZ3 B:TRP46 4.1 29.1 1.0 CZ3 A:TRP28 4.1 32.4 0.8 CH2 B:TRP46 4.2 29.5 1.0 NE1 A:TRP28 4.3 31.6 0.8 CD2 A:TRP28 4.3 27.6 0.8 CE3 A:TRP28 4.5 31.7 0.8 C7 A:PWP305 4.8 27.8 0.8 CE3 B:TRP46 4.9 26.5 1.0

Fluorine binding site 2 out of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Fs-3764


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 -- Crystal Structure of NUDT5 in Complex with Fs-3764 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:49.7 occ:0.83 F B:PWP501 0.0 49.7 0.8 C B:PWP501 1.3 38.4 0.8 C5 B:PWP501 2.4 32.3 0.8 C1 B:PWP501 2.4 36.8 0.8 CZ2 B:TRP28 3.1 34.9 0.8 CE2 B:TRP28 3.5 33.6 0.8 CH2 B:TRP28 3.5 37.2 0.8 C6 B:PWP501 3.6 28.8 0.8 C2 B:PWP501 3.6 35.2 0.8 NE1 B:TRP28 4.0 31.5 0.8 CZ3 A:TRP46 4.1 26.5 0.8 C3 B:PWP501 4.2 29.0 0.8 CH2 A:TRP46 4.2 25.4 0.8 CZ3 B:TRP28 4.2 35.2 0.8 CD2 B:TRP28 4.2 32.5 0.8 CE3 B:TRP28 4.5 34.9 0.8 CE3 A:TRP46 4.8 26.4 0.8 C7 B:PWP501 4.8 25.9 0.8 CD1 B:TRP28 4.9 34.9 0.8

Fluorine binding site 3 out of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Fs-3764


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 -- Crystal Structure of NUDT5 in Complex with Fs-3764 within 5.0Å range: probe atom residue distance (Å) B Occ C:F304 b:48.4 occ:0.76 F C:PWP304 0.0 48.4 0.8 C C:PWP304 1.3 38.5 0.8 C5 C:PWP304 2.3 35.5 0.8 C1 C:PWP304 2.4 37.8 0.8 CZ2 D:TRP28 3.3 35.5 0.8 CE2 D:TRP28 3.5 33.3 0.8 C6 C:PWP304 3.5 33.6 0.8 C2 C:PWP304 3.6 40.2 0.8 CH2 D:TRP28 3.8 38.7 0.8 CZ3 C:TRP46 3.9 33.8 1.0 NE1 D:TRP28 3.9 33.1 0.8 CH2 C:TRP46 4.0 35.2 1.0 C3 C:PWP304 4.1 33.4 0.8 CD2 D:TRP28 4.3 33.2 0.8 CZ3 D:TRP28 4.5 36.6 0.8 CE3 C:TRP46 4.5 33.0 1.0 CE3 D:TRP28 4.7 34.5 0.8 CD1 D:TRP28 4.7 33.4 0.8 C7 C:PWP304 4.8 32.6 0.8 CZ2 C:TRP46 4.8 33.2 1.0 CG D:TRP28 4.9 33.9 0.8

Fluorine binding site 4 out of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Fs-3764


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 -- Crystal Structure of NUDT5 in Complex with Fs-3764 within 5.0Å range: probe atom residue distance (Å) B Occ C:F307 b:46.0 occ:0.76 F C:PWP307 0.0 46.0 0.8 C C:PWP307 1.4 39.8 0.8 C5 C:PWP307 2.3 35.1 0.8 C1 C:PWP307 2.4 38.4 0.8 CZ2 C:TRP28 3.1 48.9 0.8 CH2 C:TRP28 3.4 51.2 0.8 CE2 C:TRP28 3.5 44.5 0.8 C6 C:PWP307 3.6 36.7 0.8 C2 C:PWP307 3.6 42.9 0.8 CZ3 C:TRP28 3.9 47.9 0.8 CZ3 D:TRP46 4.0 32.4 0.8 CD2 C:TRP28 4.1 44.5 0.8 NE1 C:TRP28 4.1 43.1 0.8 C3 C:PWP307 4.2 36.0 0.8 CH2 D:TRP46 4.2 34.5 0.8 CE3 C:TRP28 4.3 48.0 0.8 C7 C:PWP307 4.8 30.6 0.8 CE3 D:TRP46 4.8 30.3 0.8 CD1 C:TRP28 5.0 48.4 0.8 O C:PWP307 5.0 34.4 0.8 CG C:TRP28 5.0 45.8 0.8

Y.Dubianok, T.Krojer, H.Kovacs, F.Moriaud, N.Wright, C.Strain-Damerell, N.Burgess-Brown, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft. Pandda Analysis Group Deposition To Be Published.