Fluorine in PDB 7i2a: Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176)

The structure of Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176), PDB code: 7i2a was solved by J.C.Aschenbrenner, M.Saini, A.Chopra, P.G.Marples, B.H.Balcomb, R.M.Lithgo, D.Fearon, F.Von Delft, F.X.Ruiz, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.06 / 1.51
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.482, 116.71, 148.122, 90, 90, 90
R / Rfree (%)	20.2 / 23.1

The structure of Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176) also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Fluorine atom in the Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176) (pdb code 7i2a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176), PDB code: 7i2a:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1010 b:41.8 occ:0.34 F01 A:WLJ1010 0.0 41.8 0.3 C02 A:WLJ1010 1.3 46.8 0.3 C03 A:WLJ1010 2.3 45.8 0.3 C08 A:WLJ1010 2.3 48.5 0.3 C09 A:WLJ1010 2.8 48.3 0.3 NE2 A:GLN845 3.1 21.9 0.3 N11 A:WLJ1010 3.1 50.4 0.3 CG1 A:ILE851 3.3 19.9 0.3 C A:ILE851 3.3 23.7 0.3 C17 A:WLJ1010 3.4 49.5 0.3 CB A:ILE851 3.4 20.4 0.3 C16 A:WLJ1010 3.5 50.0 0.3 O A:ILE851 3.5 22.1 0.3 N A:GLY852 3.5 26.7 1.0 O10 A:WLJ1010 3.5 49.0 0.3 C06 A:WLJ1010 3.6 49.2 0.3 C04 A:WLJ1010 3.6 47.4 0.3 CD1 A:ILE851 3.6 19.7 0.3 CA A:GLY852 3.8 27.9 1.0 CA A:ILE851 4.0 21.4 0.3 C05 A:WLJ1010 4.1 47.8 0.3 O A:HOH1305 4.1 29.5 0.3 CD A:GLN845 4.2 21.7 0.3 C12 A:WLJ1010 4.2 49.5 0.3 C13 A:WLJ1010 4.4 50.1 0.3 CG A:GLN845 4.6 20.5 0.3 CD A:LYS841 4.6 21.5 0.3 F07 A:WLJ1010 4.7 52.5 0.3 CG2 A:ILE851 4.8 19.4 0.3 C15 A:WLJ1010 4.8 51.3 0.3

Fluorine binding site 2 out of 2 in the Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Crystal Structure of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 in Complex with Z54226095 (DNV2_NS5A-X0176) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1010 b:52.5 occ:0.34 F07 A:WLJ1010 0.0 52.5 0.3 C06 A:WLJ1010 1.3 49.2 0.3 C05 A:WLJ1010 2.3 47.8 0.3 C08 A:WLJ1010 2.3 48.5 0.3 C09 A:WLJ1010 2.9 48.3 0.3 O10 A:WLJ1010 3.2 49.0 0.3 C02 A:WLJ1010 3.6 46.8 0.3 C04 A:WLJ1010 3.6 47.4 0.3 N11 A:WLJ1010 3.7 50.4 0.3 C17 A:WLJ1010 4.1 49.5 0.3 C03 A:WLJ1010 4.1 45.8 0.3 F01 A:WLJ1010 4.7 41.8 0.3 C12 A:WLJ1010 4.8 49.5 0.3

J.C.Aschenbrenner, M.Saini, A.Chopra, P.G.Marples, B.H.Balcomb, R.M.Lithgo, D.Fearon, F.Von Delft, F.X.Ruiz, E.Arnold. Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 To Be Published.