Fluorine in PDB 7hku: 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 Z291279160 (DNV2_NS5A-X0741)

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 Z291279160 (DNV2_NS5A-X0741), PDB code: 7hku 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)	73.74 / 1.74
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.384, 115.686, 147.254, 90, 90, 90
R / Rfree (%)	20 / 24.4

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 Z291279160 (DNV2_NS5A-X0741) 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 Z291279160 (DNV2_NS5A-X0741) (pdb code 7hku). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 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 Z291279160 (DNV2_NS5A-X0741), PDB code: 7hku:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 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 Z291279160 (DNV2_NS5A-X0741)


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 Z291279160 (DNV2_NS5A-X0741) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1012 b:42.4 occ:0.18 F A:LV41012 0.0 42.4 0.2 C7 A:LV41012 1.3 41.9 0.2 F1 A:LV41012 2.1 41.4 0.2 F2 A:LV41012 2.1 41.0 0.2 O A:LV41012 2.2 42.3 0.2 C3 A:LV41012 3.5 40.1 0.2 CG A:ARG482 3.9 63.5 0.2 N A:LV41012 4.2 37.2 0.2 C2 A:LV41012 4.3 39.9 0.2 CD1 A:LEU479 4.3 69.6 0.2 C4 A:LV41012 4.4 39.0 0.2 CB A:ARG482 4.4 60.2 0.2 O A:HOH1377 4.5 24.6 0.2 CD A:ARG482 4.6 65.1 0.2 C6 A:LV41012 4.7 35.3 0.2

Fluorine binding site 2 out of 3 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 Z291279160 (DNV2_NS5A-X0741)


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 Z291279160 (DNV2_NS5A-X0741) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1012 b:41.4 occ:0.18 F1 A:LV41012 0.0 41.4 0.2 C7 A:LV41012 1.3 41.9 0.2 F A:LV41012 2.1 42.4 0.2 F2 A:LV41012 2.1 41.0 0.2 O A:LV41012 2.2 42.3 0.2 C3 A:LV41012 3.0 40.1 0.2 C2 A:LV41012 3.1 39.9 0.2 CD1 A:LEU479 3.7 69.6 0.2 C4 A:LV41012 4.3 39.0 0.2 CG A:LEU479 4.4 69.1 0.2 C1 A:LV41012 4.4 40.1 0.2 CG1 A:VAL403 4.5 93.5 0.2 CZ A:PHE399 4.6 60.7 0.2 N A:LV41012 4.8 37.2 0.2 CE1 A:PHE399 4.8 60.3 0.2

Fluorine binding site 3 out of 3 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 Z291279160 (DNV2_NS5A-X0741)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 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 Z291279160 (DNV2_NS5A-X0741) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1012 b:41.0 occ:0.18 F2 A:LV41012 0.0 41.0 0.2 C7 A:LV41012 1.3 41.9 0.2 F A:LV41012 2.1 42.4 0.2 F1 A:LV41012 2.1 41.4 0.2 O A:LV41012 2.2 42.3 0.2 C3 A:LV41012 2.7 40.1 0.2 C2 A:LV41012 3.3 39.9 0.2 C4 A:LV41012 3.6 39.0 0.2 N A:LV41012 3.8 37.2 0.2 N1 A:LV41012 4.0 35.1 0.2 C6 A:LV41012 4.0 35.3 0.2 O A:HOH1377 4.3 24.6 0.2 C1 A:LV41012 4.6 40.1 0.2 C5 A:LV41012 4.8 39.9 0.2

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.