Fluorine in PDB 7hkt: 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 Z1983897532 (DNV2_NS5A-X0615)

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 Z1983897532 (DNV2_NS5A-X0615), PDB code: 7hkt was solved by M.Saini, A.Chopra, J.C.Aschenbrenner, P.G.Marples, B.H.Balcomb, 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)	49.63 / 1.92
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.375, 116.17, 146.918, 90, 90, 90
R / Rfree (%)	21.2 / 25.5

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 Z1983897532 (DNV2_NS5A-X0615) also contains other interesting chemical elements:

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 Z1983897532 (DNV2_NS5A-X0615) (pdb code 7hkt). 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 Z1983897532 (DNV2_NS5A-X0615), PDB code: 7hkt:
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 Z1983897532 (DNV2_NS5A-X0615)


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 Z1983897532 (DNV2_NS5A-X0615) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1012 b:42.4 occ:0.36 F13 A:WMS1012 0.0 42.4 0.4 C12 A:WMS1012 1.4 45.0 0.4 C14 A:WMS1012 2.4 46.2 0.4 C11 A:WMS1012 2.4 44.6 0.4 O A:HOH1440 2.4 58.6 1.0 NE A:ARG770 3.4 32.5 1.0 N10 A:WMS1012 3.6 47.4 0.4 C08 A:WMS1012 3.6 46.9 0.4 NH2 A:ARG770 3.7 36.7 1.0 CD A:LYS841 3.9 34.9 0.5 CZ A:ARG770 4.0 37.0 1.0 C09 A:WMS1012 4.0 47.5 0.4 CD A:ARG770 4.4 32.4 1.0 CG A:LYS841 4.6 35.6 0.5 CE A:LYS841 4.6 34.5 0.5 NZ A:LYS841 4.7 33.6 0.5 CB A:LYS841 4.7 35.9 0.5 N07 A:WMS1012 4.8 48.4 0.4

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 Z1983897532 (DNV2_NS5A-X0615)


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 Z1983897532 (DNV2_NS5A-X0615) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1013 b:50.0 occ:0.63 F13 A:WMS1013 0.0 50.0 0.6 C12 A:WMS1013 1.4 47.3 0.6 C14 A:WMS1013 2.3 46.4 0.6 C11 A:WMS1013 2.4 47.5 0.6 O A:HOH1348 2.6 41.3 0.6 O A:HIS798 2.6 127.2 0.6 CB A:ALA799 3.4 118.4 0.6 C A:HIS798 3.6 127.5 0.6 N10 A:WMS1013 3.6 45.6 0.6 C08 A:WMS1013 3.6 44.7 0.6 N A:LEU512 3.7 42.2 0.3 N A:LEU512 3.8 42.3 0.3 CA A:GLY511 3.9 45.9 0.6 C09 A:WMS1013 4.0 45.9 0.6 CG A:LEU512 4.1 41.0 0.3 N A:THR800 4.2 98.0 0.6 N A:ALA799 4.2 122.9 0.6 C A:GLY511 4.3 45.0 0.6 CA A:ALA799 4.3 116.3 0.6 O A:THR800 4.3 82.9 0.6 CB A:LEU512 4.4 42.2 0.3 CD1 A:LEU512 4.6 40.4 0.3 CA A:HIS798 4.6 128.5 0.6 N A:HIS798 4.6 125.0 0.6 CB A:LEU512 4.6 41.8 0.3 CA A:LEU512 4.6 42.9 0.3 CA A:LEU512 4.7 42.7 0.3 NE2 A:HIS801 4.7 74.7 0.6 CD2 A:HIS801 4.7 70.8 0.6 C A:ALA799 4.8 108.1 0.6 N07 A:WMS1013 4.8 41.8 0.6 N A:GLY511 4.8 45.7 0.6 CD1 A:LEU512 5.0 42.8 0.3 CH2 A:TRP803 5.0 44.9 1.0

M.Saini, A.Chopra, J.C.Aschenbrenner, P.G.Marples, B.H.Balcomb, 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.