Fluorine in PDB 7ga0: Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z2048325751

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z2048325751:
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 Z2048325751, PDB code: 7ga0 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)	24.90 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.638, 70.002, 57.69, 90, 92.66, 90
R / Rfree (%)	20.2 / 25.4

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Zika Virus NS3 Helicase in Complex with Z2048325751 (pdb code 7ga0). 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 Z2048325751, PDB code: 7ga0:
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 Z2048325751


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 Z2048325751 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:31.6 occ:0.80 F1 A:ZVE705 0.0 31.6 0.8 C4 A:ZVE705 1.3 31.5 0.8 F2 A:ZVE705 2.1 31.6 0.8 F3 A:ZVE705 2.1 31.4 0.8 C3 A:ZVE705 2.4 31.3 0.8 C2 A:ZVE705 3.0 31.2 0.8 CG A:ARG560 3.2 38.7 1.0 N A:ARG560 3.3 33.5 1.0 CA A:ARG560 3.4 34.4 1.0 N2 A:ZVE705 3.6 31.2 0.8 C A:ARG559 3.6 33.8 1.0 CB A:ARG560 3.9 35.1 1.0 O A:ARG559 3.9 33.9 1.0 CD2 A:PHE563 4.2 39.3 1.0 N1 A:ZVE705 4.3 31.0 0.8 CE2 A:PHE563 4.4 39.6 1.0 CE2 A:TYR584 4.4 45.3 1.0 CA A:ARG559 4.4 33.0 1.0 CD A:ARG560 4.5 40.6 1.0 CB A:ARG559 4.5 32.3 1.0 C5 A:ZVE705 4.5 31.0 0.8 N A:ARG559 4.6 33.8 1.0 O A:HOH916 4.6 35.3 1.0 CD2 A:TYR584 4.7 44.6 1.0 C A:ARG560 4.7 34.8 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 Z2048325751


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 Z2048325751 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:31.6 occ:0.80 F2 A:ZVE705 0.0 31.6 0.8 C4 A:ZVE705 1.3 31.5 0.8 F1 A:ZVE705 2.1 31.6 0.8 F3 A:ZVE705 2.1 31.4 0.8 C3 A:ZVE705 2.3 31.3 0.8 N2 A:ZVE705 3.0 31.2 0.8 CB A:THR582 3.4 44.4 1.0 C2 A:ZVE705 3.4 31.2 0.8 O A:HOH916 3.5 35.3 1.0 CD2 A:TYR584 3.5 44.6 1.0 O A:HOH831 3.6 50.1 1.0 CG2 A:THR582 3.8 44.7 1.0 OG1 A:THR582 3.8 45.6 1.0 CE2 A:TYR584 3.8 45.3 1.0 CE2 A:PHE563 4.1 39.6 1.0 C5 A:ZVE705 4.2 31.0 0.8 CD2 A:PHE563 4.4 39.3 1.0 N1 A:ZVE705 4.4 31.0 0.8 CA A:THR582 4.6 43.1 1.0 CG A:TYR584 4.7 43.7 1.0 N A:LYS583 4.7 41.3 1.0 CZ A:PHE563 4.9 39.1 1.0 CG A:LYS583 5.0 44.7 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 Z2048325751


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 Z2048325751 within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:31.4 occ:0.80 F3 A:ZVE705 0.0 31.4 0.8 C4 A:ZVE705 1.3 31.5 0.8 F2 A:ZVE705 2.1 31.6 0.8 F1 A:ZVE705 2.1 31.6 0.8 C3 A:ZVE705 2.3 31.3 0.8 N2 A:ZVE705 2.8 31.2 0.8 CD2 A:PHE563 3.2 39.3 1.0 C2 A:ZVE705 3.5 31.2 0.8 CE2 A:PHE563 3.6 39.6 1.0 O A:HOH831 3.9 50.1 1.0 CG A:PHE563 4.0 38.9 1.0 C5 A:ZVE705 4.0 31.0 0.8 CD A:ARG588 4.2 57.1 1.0 CA A:ARG560 4.2 34.4 1.0 CG2 A:THR582 4.2 44.7 1.0 NE A:ARG588 4.2 62.6 1.0 CG A:ARG560 4.4 38.7 1.0 N1 A:ZVE705 4.4 31.0 0.8 CB A:PHE563 4.4 38.8 1.0 CB A:THR582 4.6 44.4 1.0 CZ A:PHE563 4.6 39.1 1.0 O A:ARG559 4.7 33.9 1.0 N A:ARG560 4.7 33.5 1.0 CB A:ARG560 4.8 35.1 1.0 C A:ARG559 4.9 33.8 1.0 CD1 A:PHE563 5.0 39.3 1.0 O A:ARG560 5.0 35.0 1.0 O A:HOH1077 5.0 57.3 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.