Fluorine in PDB 7htk: Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z45705015

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z45705015:
3.1.2.14;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z45705015, PDB code: 7htk 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)	34.89 / 2.25
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	98.64, 98.75, 128.33, 90, 90, 90
R / Rfree (%)	27.6 / 32

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z45705015 (pdb code 7htk). 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 Z45705015, PDB code: 7htk:
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 Z45705015


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 Z45705015 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.5 occ:0.61 F A:S9S401 0.0 40.5 0.6 C6 A:S9S401 1.4 40.3 0.6 C7 A:S9S401 2.3 40.6 0.6 C5 A:S9S401 2.3 39.8 0.6 CE1 A:HIS117 2.8 43.6 1.0 NE2 A:HIS117 2.9 43.8 1.0 O A:HOH515 3.3 42.5 1.0 CB A:PHE220 3.5 56.5 1.0 C4 A:S9S401 3.6 39.9 0.6 C8 A:S9S401 3.6 40.5 0.6 ND1 A:HIS117 3.6 43.0 1.0 O A:PHE220 3.6 55.6 1.0 CD2 A:HIS117 3.7 43.4 1.0 O A:HOH504 3.8 49.3 1.0 CG2 A:VAL121 3.8 55.0 1.0 CG A:HIS117 4.1 42.7 1.0 C3 A:S9S401 4.1 40.2 0.6 CG1 A:VAL121 4.3 54.7 1.0 CG A:PHE220 4.3 57.0 1.0 C A:PHE220 4.4 55.6 1.0 CA A:PHE220 4.5 56.7 1.0 SG A:CYS166 4.6 47.9 0.6 CB A:VAL121 4.6 54.3 1.0 NH1 A:ARG176 4.6 49.8 1.0 CD2 A:PHE220 4.7 57.8 1.0 O A:HIS117 4.8 48.2 1.0 CB A:CYS166 5.0 44.4 0.6

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z45705015


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 Z45705015 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:39.6 occ:0.57 F B:S9S401 0.0 39.6 0.6 C6 B:S9S401 1.4 39.8 0.6 C5 B:S9S401 2.3 40.1 0.6 C7 B:S9S401 2.3 39.7 0.6 CE1 B:HIS117 2.8 48.1 1.0 NE2 B:HIS117 2.9 49.0 1.0 O B:HOH515 3.5 58.3 1.0 ND1 B:HIS117 3.5 47.7 1.0 CB B:PHE220 3.6 56.9 1.0 C4 B:S9S401 3.6 40.3 0.6 C8 B:S9S401 3.6 39.9 0.6 CD2 B:HIS117 3.6 48.1 1.0 CG2 B:VAL121 3.6 54.9 1.0 O B:PHE220 3.9 56.2 1.0 CG B:HIS117 4.0 46.7 1.0 C3 B:S9S401 4.1 40.2 0.6 CG1 B:VAL121 4.2 54.6 1.0 CG B:PHE220 4.4 58.0 1.0 CB B:VAL121 4.5 54.4 1.0 NH1 B:ARG176 4.5 53.0 1.0 O B:HIS117 4.5 47.2 1.0 C B:PHE220 4.6 56.0 1.0 SG B:CYS166 4.6 56.9 1.0 CA B:PHE220 4.7 56.6 1.0 CD2 B:PHE220 4.7 58.9 1.0 C B:HIS117 4.9 46.8 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.