Fluorine in PDB 7hs9: Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z1265813904

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z1265813904:
3.1.2.14;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z1265813904, PDB code: 7hs9 was solved by E.Kot, X.Ni, C.W.E.Tomlinson, D.Fearon, J.C.Aschenbrenner, M.Fairhead, L.Koekemoer, M.L.Marx, N.D.Wright, N.P.Mulholland, M.G.Montgomery, F.Vondelft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.02 / 1.72
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	99.263, 99.192, 128.7, 90, 90, 90
R / Rfree (%)	22.7 / 25.5

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z1265813904 (pdb code 7hs9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z1265813904, PDB code: 7hs9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z1265813904


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 Fata in Complex with Z1265813904 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:33.3 occ:0.71 F A:R60401 0.0 33.3 0.7 C10 A:R60401 1.3 33.4 0.7 C9 A:R60401 2.3 33.1 0.7 C11 A:R60401 2.4 33.6 0.7 O A:R60401 3.0 34.1 0.7 NH1 A:ARG176 3.5 29.4 1.0 CG A:HIS117 3.6 29.2 1.0 ND1 A:HIS117 3.6 30.3 1.0 C8 A:R60401 3.6 33.4 0.7 C6 A:R60401 3.6 33.6 0.7 CA A:ALA118 3.7 28.8 1.0 N A:ALA118 3.7 28.0 1.0 CD2 A:HIS117 3.7 30.1 1.0 CE1 A:HIS117 3.7 30.6 1.0 C A:HIS117 3.8 27.9 1.0 NE2 A:HIS117 3.8 30.8 1.0 O A:HIS117 3.8 28.1 1.0 CG2 A:VAL121 3.8 33.6 1.0 CD2 A:PHE123 4.1 36.7 1.0 C7 A:R60401 4.1 33.7 0.7 CB A:HIS117 4.2 27.6 1.0 C4 A:R60401 4.3 34.4 0.7 CB A:ALA118 4.4 29.1 1.0 CE2 A:PHE123 4.4 37.9 1.0 C5 A:R60401 4.6 33.9 0.7 CA A:HIS117 4.7 27.4 1.0 CZ A:ARG176 4.7 28.9 1.0 C A:ALA118 4.8 29.0 1.0 SG A:CYS166 4.9 30.8 0.7

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z1265813904


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 Fata in Complex with Z1265813904 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:36.2 occ:0.75 F B:R60401 0.0 36.2 0.8 C10 B:R60401 1.3 35.9 0.8 C9 B:R60401 2.3 35.8 0.8 C11 B:R60401 2.4 35.7 0.8 O B:R60401 2.9 35.9 0.8 NH1 B:ARG176 3.4 28.7 1.0 CG B:HIS117 3.5 29.8 1.0 ND1 B:HIS117 3.5 31.1 1.0 N B:ALA118 3.6 29.1 1.0 CA B:ALA118 3.6 30.0 1.0 C8 B:R60401 3.6 36.1 0.8 CD2 B:HIS117 3.6 30.6 1.0 C6 B:R60401 3.6 35.9 0.8 CE1 B:HIS117 3.7 31.2 1.0 C B:HIS117 3.7 28.9 1.0 NE2 B:HIS117 3.7 31.4 1.0 O B:HIS117 3.8 29.4 1.0 CG2 B:VAL121 3.9 29.6 0.8 CB B:HIS117 4.1 27.9 1.0 C7 B:R60401 4.1 36.3 0.8 CD2 B:PHE123 4.2 31.8 0.8 C4 B:R60401 4.3 36.1 0.8 CB B:ALA118 4.3 30.4 1.0 CE2 B:PHE123 4.5 32.9 0.8 CA B:HIS117 4.5 27.9 1.0 CZ B:ARG176 4.6 28.3 1.0 C5 B:R60401 4.6 36.0 0.8 C B:ALA118 4.8 30.2 1.0 SG B:CYS166 4.9 36.5 1.0 NH2 B:ARG176 5.0 25.4 1.0

E.Kot, X.Ni, C.W.E.Tomlinson, D.Fearon, J.C.Aschenbrenner, M.Fairhead, L.Koekemoer, M.L.Marx, N.D.Wright, N.P.Mulholland, M.G.Montgomery, F.Von Delft. Pandda Analysis Group Deposition To Be Published.