Fluorine in PDB 7h1k: Pandda Analysis Group Deposition -- Crystal Structure of Zikv NS2B-NS3 Protease in Complex with Z57122377

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Zikv NS2B-NS3 Protease in Complex with Z57122377:
3.4.21.91; 3.6.1.15; 3.6.4.13;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Zikv NS2B-NS3 Protease in Complex with Z57122377, PDB code: 7h1k was solved by X.Ni, A.S.Godoy, P.G.Marples, M.Fairhead, B.H.Balcomb, C.W.E.Tomlinson, L.Koekemoer, J.C.Aschenbrenner, R.M.Lithgo, W.Thompson, C.Wild, E.P.Williams, M.Winokan, A.V.Chandran, 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)	54.19 / 1.51
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	42.877, 42.877, 216.741, 90, 90, 90
R / Rfree (%)	23 / 25.4

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Zikv NS2B-NS3 Protease in Complex with Z57122377 (pdb code 7h1k). 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 Zikv NS2B-NS3 Protease in Complex with Z57122377, PDB code: 7h1k:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Zikv NS2B-NS3 Protease in Complex with Z57122377


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 Zikv NS2B-NS3 Protease in Complex with Z57122377 within 5.0Å range: probe atom residue distance (Å) B Occ B:F204 b:42.8 occ:1.00 F16 B:ELQ204 0.0 42.8 1.0 C14 B:ELQ204 1.4 41.4 1.0 C13 B:ELQ204 2.4 41.6 1.0 C15 B:ELQ204 2.4 39.2 1.0 F17 B:ELQ204 2.7 42.3 1.0 CA B:GLY168 3.1 34.2 1.0 N B:LYS169 3.2 40.9 1.0 CH2 B:TRP69 3.3 32.0 1.0 C B:GLY168 3.3 38.0 1.0 C12 B:ELQ204 3.6 41.2 1.0 O B:LYS169 3.6 46.5 1.0 C10 B:ELQ204 3.6 38.1 1.0 CZ2 B:TRP69 3.7 31.7 1.0 CZ3 B:TRP69 3.8 31.3 1.0 CG B:TRP83 3.9 33.2 1.0 CB B:TRP83 4.0 33.6 1.0 C B:LYS169 4.1 46.1 1.0 OE1 B:GLN74 4.1 37.2 1.0 C11 B:ELQ204 4.1 40.0 1.0 CD1 B:TRP83 4.1 32.9 1.0 O B:GLY168 4.2 37.6 1.0 CA B:LYS169 4.3 44.3 1.0 CE2 B:TRP69 4.4 32.3 1.0 CD2 B:TRP83 4.4 32.4 1.0 N B:GLY168 4.5 33.1 1.0 CE3 B:TRP69 4.5 31.4 1.0 NE2 B:GLN74 4.6 37.3 1.0 NE1 B:TRP83 4.7 32.6 1.0 CD B:GLN74 4.8 39.1 1.0 CD2 B:TRP69 4.8 31.3 1.0 C08 B:ELQ204 4.9 37.4 1.0 CE2 B:TRP83 4.9 33.0 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Zikv NS2B-NS3 Protease in Complex with Z57122377


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 Zikv NS2B-NS3 Protease in Complex with Z57122377 within 5.0Å range: probe atom residue distance (Å) B Occ B:F204 b:42.3 occ:1.00 F17 B:ELQ204 0.0 42.3 1.0 C13 B:ELQ204 1.4 41.6 1.0 C14 B:ELQ204 2.4 41.4 1.0 C12 B:ELQ204 2.4 41.2 1.0 F16 B:ELQ204 2.7 42.8 1.0 O B:LYS169 3.0 46.5 1.0 O B:HOH314 3.1 46.6 1.0 C B:GLY168 3.2 38.0 1.0 O B:GLY168 3.3 37.6 1.0 N B:LYS169 3.6 40.9 1.0 C15 B:ELQ204 3.6 39.2 1.0 C11 B:ELQ204 3.6 40.0 1.0 CA B:GLY168 3.7 34.2 1.0 CD1 B:TRP83 3.8 32.9 1.0 C B:LYS169 3.8 46.1 1.0 CA B:LYS169 4.0 44.3 1.0 C10 B:ELQ204 4.1 38.1 1.0 CG B:TRP83 4.3 33.2 1.0 CB B:TRP83 4.5 33.6 1.0 O B:HOH339 4.5 54.8 1.0 NE1 B:TRP83 4.6 32.6 1.0 N B:GLY168 4.8 33.1 1.0

X.Ni, A.S.Godoy, P.G.Marples, M.Fairhead, B.H.Balcomb, C.W.E.Tomlinson, L.Koekemoer, J.C.Aschenbrenner, R.M.Lithgo, W.Thompson, C.Wild, E.P.Williams, M.Winokan, A.V.Chandran, D.Fearon, M.A.Walsh, F.Von Delft. Pandda Analysis Group Deposition of Zikv NS2B-NS3 Protease To Be Published.