Fluorine in PDB 5qot: Pandda Analysis Group Deposition -- Crystal Structure of DCP2 (NUDT20) in Complex with Z1592710382

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of DCP2 (NUDT20) in Complex with Z1592710382:
3.6.1.62;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of DCP2 (NUDT20) in Complex with Z1592710382, PDB code: 5qot was solved by E.R.Nelson, S.Velupillai, R.Talon, P.M.Collins, T.Krojer, D.Wang, J.Brandao-Neto, A.Douangamath, N.Burgess-Brown, C.H.Arrowsmith, C.Bountra, K.Huber, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.38 / 1.68
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.956, 60.468, 65.205, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.8

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of DCP2 (NUDT20) in Complex with Z1592710382 (pdb code 5qot). 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 -- Crystal Structure of DCP2 (NUDT20) in Complex with Z1592710382, PDB code: 5qot:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of DCP2 (NUDT20) in Complex with Z1592710382


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 DCP2 (NUDT20) in Complex with Z1592710382 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:54.5 occ:0.46 F1 A:LEJ306 0.0 54.5 0.5 C1 A:LEJ306 1.3 56.8 0.5 F2 A:LEJ306 2.1 56.1 0.5 N1 A:LEJ306 2.3 56.5 0.5 N2 A:LEJ306 2.8 60.8 0.5 O A:HOH435 3.4 29.3 1.0 C2 A:LEJ306 3.5 56.9 0.5 CD2 A:PHE226 3.5 37.6 0.5 CB A:PHE226 4.0 33.2 0.5 CG A:MET227 4.0 37.4 0.5 C4 A:LEJ306 4.0 61.2 0.5 OXT A:ACT305 4.1 75.1 1.0 CG A:PHE226 4.2 35.0 0.5 O A:ALA120 4.2 43.6 1.0 C3 A:LEJ306 4.4 56.4 0.5 N A:GLY123 4.5 32.2 1.0 CE2 A:PHE226 4.5 40.8 0.5 N A:MET227 4.6 28.3 0.5 CA A:GLY123 4.7 30.2 1.0 C A:ACT305 4.7 46.8 1.0 CB A:MET227 4.9 32.8 0.5 SD A:MET227 5.0 39.0 0.5

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of DCP2 (NUDT20) in Complex with Z1592710382


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 DCP2 (NUDT20) in Complex with Z1592710382 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:56.1 occ:0.46 F2 A:LEJ306 0.0 56.1 0.5 C1 A:LEJ306 1.3 56.8 0.5 F1 A:LEJ306 2.1 54.5 0.5 N1 A:LEJ306 2.3 56.5 0.5 O A:ALA120 2.5 43.6 1.0 N2 A:LEJ306 3.0 60.8 0.5 C2 A:LEJ306 3.4 56.9 0.5 C A:ALA120 3.4 42.0 1.0 N A:SER122 3.5 32.8 1.0 CA A:LYS121 3.7 38.1 0.5 C A:LYS121 3.8 35.5 0.5 N A:GLY123 3.8 32.2 1.0 N A:LYS121 3.9 39.6 0.5 C4 A:LEJ306 4.1 61.2 0.5 CA A:SER122 4.3 36.5 1.0 C3 A:LEJ306 4.3 56.4 0.5 O A:LEU119 4.5 37.1 1.0 CB A:SER122 4.5 37.7 1.0 CA A:ALA120 4.6 41.9 1.0 C A:SER122 4.6 39.9 1.0 O A:LYS121 4.6 34.7 0.5 CA A:GLY123 4.7 30.2 1.0 OXT A:ACT305 4.8 75.1 1.0

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of DCP2 (NUDT20) in Complex with Z1592710382


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 DCP2 (NUDT20) in Complex with Z1592710382 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:45.5 occ:0.46 F3 A:LEJ306 0.0 45.5 0.5 C10 A:LEJ306 1.4 47.9 0.5 C11 A:LEJ306 2.3 46.8 0.5 C9 A:LEJ306 2.4 49.1 0.5 OE2 A:GLU148 3.1 41.6 1.0 CD A:GLU148 3.1 39.0 1.0 O A:HOH466 3.3 49.4 1.0 OE1 A:GLU148 3.5 31.9 1.0 C12 A:LEJ306 3.6 48.4 0.5 C8 A:LEJ306 3.6 49.2 0.5 CD1 A:ILE194 3.6 28.5 1.0 NZ A:LYS121 3.8 45.2 0.5 CG A:GLU148 3.8 31.5 1.0 C7 A:LEJ306 4.1 49.6 0.5 CE A:LYS121 4.2 45.6 0.5 O A:LYS128 4.5 29.8 1.0 O A:HOH405 4.6 50.3 1.0 CG1 A:ILE194 4.7 28.6 1.0 CD A:LYS121 4.8 44.1 0.5 O A:GLU193 4.9 30.7 1.0 CB A:GLU193 4.9 45.2 1.0 CB A:GLU148 4.9 29.5 1.0

E.R.Nelson, S.Velupillai, R.Talon, P.M.Collins, T.Krojer, D.Wang, J.Brandao-Neto, A.Douangamath, N.Burgess-Brown, C.H.Arrowsmith, C.Bountra, K.Huber, F.Von Delft. Pandda Analysis Group Deposition To Be Published.