Fluorine in PDB 7gq8: Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z57965168

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z57965168:
3.4.22.28;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z57965168, PDB code: 7gq8 was solved by R.M.Lithgo, M.Fairhead, L.Koekemoer, J.C.Aschenbrenner, B.H.Balcomb, A.S.Godoy, P.G.Marples, X.Ni, C.W.E.Tomlinson, W.Thompson, C.Wild, D.Fearon, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.04 / 1.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.799, 62.625, 147.355, 90, 90, 90
R / Rfree (%)	19.5 / 21.2

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z57965168 (pdb code 7gq8). 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 Enterovirus D68 3C Protease in Complex with Z57965168, PDB code: 7gq8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z57965168


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 Enterovirus D68 3C Protease in Complex with Z57965168 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:57.7 occ:0.63 F B:T8O201 0.0 57.7 0.6 C4 B:T8O201 1.3 59.5 0.6 F1 B:T8O201 2.1 59.3 0.6 O A:HOH305 2.4 39.7 1.0 S B:T8O201 2.7 61.9 0.6 O A:HOH329 3.1 44.6 1.0 CB B:PRO115 3.3 24.4 1.0 OE1 A:GLN146 3.4 48.1 1.0 CG B:PRO115 3.5 26.2 1.0 C3 B:T8O201 3.9 66.1 0.6 CE A:MET112 4.2 25.4 0.6 O B:HOH361 4.3 30.8 1.0 C2 B:T8O201 4.4 67.2 0.6 CZ A:ARG143 4.4 84.8 1.0 NH1 A:ARG143 4.4 82.7 1.0 NH2 A:ARG143 4.5 85.6 1.0 CD A:GLN146 4.5 36.1 1.0 SD A:MET112 4.5 25.1 0.6 CD1 A:ILE114 4.7 28.4 1.0 CA B:PRO115 4.7 23.3 1.0 NE A:ARG143 4.9 84.0 1.0 CD B:PRO115 5.0 24.3 1.0 C5 B:T8O201 5.0 68.1 0.6

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z57965168


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 Enterovirus D68 3C Protease in Complex with Z57965168 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:59.3 occ:0.63 F1 B:T8O201 0.0 59.3 0.6 C4 B:T8O201 1.3 59.5 0.6 F B:T8O201 2.1 57.7 0.6 S B:T8O201 2.7 61.9 0.6 CZ A:PHE109 3.1 45.2 1.0 OE1 A:GLN146 3.2 48.1 1.0 O A:HOH305 3.4 39.7 1.0 C3 B:T8O201 3.5 66.1 0.6 CE2 A:PHE109 3.5 42.3 1.0 CE1 A:PHE109 3.6 43.4 1.0 CE A:MET112 3.7 25.4 0.6 NH1 A:ARG143 3.8 82.7 1.0 C5 B:T8O201 4.0 68.1 0.6 CD2 A:PHE109 4.2 39.5 1.0 CD1 A:PHE109 4.3 41.9 1.0 C2 B:T8O201 4.3 67.2 0.6 CD A:GLN146 4.4 36.1 1.0 CZ A:ARG143 4.4 84.8 1.0 SD A:MET112 4.4 25.1 0.6 CG A:PHE109 4.6 36.7 1.0 CG B:PRO115 4.9 26.2 1.0 NH2 A:ARG143 4.9 85.6 1.0 O A:HOH329 4.9 44.6 1.0 NE A:ARG143 5.0 84.0 1.0

R.M.Lithgo, M.Fairhead, L.Koekemoer, J.C.Aschenbrenner, B.H.Balcomb, A.S.Godoy, P.G.Marples, X.Ni, C.W.E.Tomlinson, W.Thompson, C.Wild, D.Fearon, M.A.Walsh, F.Von Delft. Pandda Analysis Group Deposition To Be Published.