Fluorine in PDB 5rht: Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z291279160

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z291279160:
3.4.21.91; 3.6.1.15; 3.6.4.13;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z291279160, PDB code: 5rht was solved by A.S.Godoy, N.C.M.R.Mesquita, G.Oliva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.14 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.420, 68.934, 57.182, 90.00, 92.32, 90.00
R / Rfree (%)	17.9 / 22

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z291279160 (pdb code 5rht). 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 Zika Virus NS3 Helicase in Complex with Z291279160, PDB code: 5rht:
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 Zika Virus NS3 Helicase in Complex with Z291279160


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 Zika Virus NS3 Helicase in Complex with Z291279160 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:27.9 occ:0.68 F A:LV4705 0.0 27.9 0.7 C7 A:LV4705 1.3 27.7 0.7 F1 A:LV4705 2.1 26.6 0.7 O A:LV4705 2.1 25.6 0.7 F2 A:LV4705 2.2 27.4 0.7 C3 A:LV4705 2.7 23.5 0.7 O A:HOH1064 2.9 46.7 1.0 C2 A:LV4705 3.0 21.9 0.7 C4 A:LV4705 3.8 22.8 0.7 C1 A:LV4705 4.2 22.3 0.7 N A:LV4705 4.3 23.3 0.7 C5 A:LV4705 4.8 22.4 0.7 C A:LV4705 5.0 22.3 0.7 CG2 A:THR246 5.0 18.5 1.0

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z291279160


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 Zika Virus NS3 Helicase in Complex with Z291279160 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:26.6 occ:0.68 F1 A:LV4705 0.0 26.6 0.7 C7 A:LV4705 1.3 27.7 0.7 F A:LV4705 2.1 27.9 0.7 F2 A:LV4705 2.1 27.4 0.7 O A:LV4705 2.3 25.6 0.7 CG2 A:THR246 3.4 18.5 1.0 C3 A:LV4705 3.6 23.5 0.7 O A:HOH1064 3.6 46.7 1.0 C A:THR245 3.6 17.6 1.0 N A:THR246 3.6 18.3 1.0 O A:THR245 3.8 18.0 1.0 N A:THR245 4.0 15.5 1.0 CA A:THR246 4.0 18.6 1.0 CA A:THR245 4.1 15.6 1.0 N A:LV4705 4.3 23.3 0.7 CB A:THR246 4.3 19.1 1.0 C2 A:LV4705 4.4 21.9 0.7 C4 A:LV4705 4.4 22.8 0.7 O A:HOH1015 4.7 20.9 1.0 C A:MET244 4.7 14.7 1.0 O A:TYR243 4.8 13.8 1.0 O A:HOH902 4.8 19.4 1.0 C6 A:LV4705 4.9 24.8 0.7

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z291279160


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 Zika Virus NS3 Helicase in Complex with Z291279160 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:27.4 occ:0.68 F2 A:LV4705 0.0 27.4 0.7 C7 A:LV4705 1.3 27.7 0.7 F1 A:LV4705 2.1 26.6 0.7 F A:LV4705 2.2 27.9 0.7 O A:LV4705 2.3 25.6 0.7 C3 A:LV4705 2.9 23.5 0.7 N A:LV4705 3.0 23.3 0.7 C4 A:LV4705 3.2 22.8 0.7 C6 A:LV4705 3.2 24.8 0.7 S A:LV4705 3.8 24.1 0.7 N1 A:LV4705 3.9 24.7 0.7 C2 A:LV4705 3.9 21.9 0.7 C5 A:LV4705 4.4 22.4 0.7 O A:HOH902 4.6 19.4 1.0 O A:HOH1064 4.7 46.7 1.0 O A:TYR243 4.7 13.8 1.0 O A:THR245 4.9 18.0 1.0 C1 A:LV4705 4.9 22.3 0.7

A.S.Godoy, N.C.M.R.Mesquita, G.Oliva. Pandda Analysis Group Deposition To Be Published.