Fluorine in PDB 7g9k: Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z1262246195

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z1262246195:
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 Z1262246195, PDB code: 7g9k was solved by A.S.Godoy, G.D.Noske, M.Fairhead, R.M.Lithgo, L.Koekemoer, J.C.Aschenbrenner, B.H.Balcomb, P.G.Marples, X.Ni, C.W.E.Tomlinson, C.Wild, N.C.M.R.Mesquita, G.Oliva, 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)	22.66 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.784, 69.585, 57.546, 90, 92.34, 90
R / Rfree (%)	20.1 / 23.9

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z1262246195 (pdb code 7g9k). 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 Z1262246195, PDB code: 7g9k:
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 Z1262246195


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 Z1262246195 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:40.9 occ:0.71 F A:S7A705 0.0 40.9 0.7 C A:S7A705 1.3 42.0 0.7 F2 A:S7A705 2.1 42.3 0.7 F1 A:S7A705 2.2 42.2 0.7 C1 A:S7A705 2.4 42.5 0.7 C2 A:S7A705 2.8 43.1 0.7 O A:ALA605 2.9 22.5 1.0 O A:S7A705 3.2 42.9 0.7 O A:VAL599 3.5 22.3 1.0 N A:S7A705 3.6 43.8 0.7 C6 A:S7A705 3.6 43.8 0.7 CA A:VAL599 3.6 20.9 1.0 C A:ALA605 3.7 21.9 1.0 N A:PHE609 3.7 20.4 1.0 CB A:PHE609 3.7 20.6 1.0 CB A:VAL599 3.9 21.7 1.0 CA A:ALA605 3.9 22.6 1.0 C A:VAL599 3.9 22.2 1.0 CB A:ALA605 4.0 22.7 1.0 CA A:PHE609 4.0 20.6 1.0 CB A:SER608 4.1 22.5 1.0 OG A:SER608 4.2 25.8 1.0 C A:SER608 4.4 20.4 1.0 CG1 A:VAL599 4.4 22.5 1.0 C5 A:S7A705 4.5 43.7 0.7 CG A:PHE609 4.6 20.5 1.0 O A:ARG598 4.6 21.8 1.0 CD1 A:PHE609 4.7 20.6 1.0 CA A:SER608 4.8 20.5 1.0 N A:LEU606 4.8 21.0 1.0 N A:VAL599 4.8 19.0 1.0 C3 A:S7A705 5.0 44.1 0.7

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z1262246195


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 Z1262246195 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:42.2 occ:0.71 F1 A:S7A705 0.0 42.2 0.7 C A:S7A705 1.3 42.0 0.7 F2 A:S7A705 2.1 42.3 0.7 F A:S7A705 2.2 40.9 0.7 C1 A:S7A705 2.4 42.5 0.7 OG A:SER608 3.3 25.8 1.0 NH2 A:ARG617 3.3 24.9 1.0 N A:PHE609 3.4 20.4 1.0 CA A:PHE609 3.4 20.6 1.0 C A:SER608 3.7 20.4 1.0 C2 A:S7A705 3.7 43.1 0.7 CB A:PHE609 3.7 20.6 1.0 CB A:SER608 3.9 22.5 1.0 CD1 A:PHE609 3.9 20.6 1.0 O A:SER608 4.0 20.4 1.0 CD2 A:LEU541 4.2 18.7 1.0 O A:ALA605 4.2 22.5 1.0 O A:ASP540 4.2 21.8 1.0 CG A:PHE609 4.3 20.5 1.0 O A:S7A705 4.3 42.9 0.7 CA A:SER608 4.4 20.5 1.0 O A:GLY539 4.4 20.4 1.0 CZ A:ARG617 4.5 24.7 1.0 N A:S7A705 4.5 43.8 0.7 C6 A:S7A705 4.8 43.8 0.7 C A:ASP540 4.8 20.3 1.0 C A:PHE609 4.9 21.3 1.0 CB A:VAL599 4.9 21.7 1.0 CB A:PHE612 4.9 19.0 1.0 O A:HOH854 5.0 41.6 1.0

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z1262246195


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 Z1262246195 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:42.3 occ:0.71 F2 A:S7A705 0.0 42.3 0.7 C A:S7A705 1.3 42.0 0.7 F1 A:S7A705 2.1 42.2 0.7 F A:S7A705 2.1 40.9 0.7 C1 A:S7A705 2.4 42.5 0.7 C6 A:S7A705 3.1 43.8 0.7 C2 A:S7A705 3.2 43.1 0.7 C5 A:S7A705 3.2 43.7 0.7 O A:ASP540 3.4 21.8 1.0 N A:S7A705 3.4 43.8 0.7 CG1 A:VAL599 3.8 22.5 1.0 CD2 A:LEU541 4.0 18.7 1.0 CD A:PRO542 4.0 18.9 1.0 CB A:VAL599 4.0 21.7 1.0 CA A:VAL599 4.1 20.9 1.0 CA A:LEU541 4.2 17.6 1.0 O A:S7A705 4.2 42.9 0.7 C A:ASP540 4.3 20.3 1.0 N1 A:S7A705 4.5 43.8 0.7 CD1 A:PHE609 4.6 20.6 1.0 N A:LEU541 4.6 18.2 1.0 C3 A:S7A705 4.6 44.1 0.7 C4 A:S7A705 4.7 44.2 0.7 CB A:PHE609 4.8 20.6 1.0 CG A:PRO542 4.8 21.5 1.0 N A:PRO542 4.8 18.6 1.0 C A:LEU541 4.9 17.6 1.0 N A:VAL599 4.9 19.0 1.0 OG A:SER608 5.0 25.8 1.0 O A:VAL599 5.0 22.3 1.0 NH2 A:ARG617 5.0 24.9 1.0

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