Fluorine in PDB 7i2f: 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 Z1079168976 (DNV2_NS5A-X0378)

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 Z1079168976 (DNV2_NS5A-X0378), PDB code: 7i2f 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)	45.59 / 2.05
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.38, 115.78, 147.97, 90, 90, 90
R / Rfree (%)	19.3 / 25.1

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 Z1079168976 (DNV2_NS5A-X0378) 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 Z1079168976 (DNV2_NS5A-X0378) (pdb code 7i2f). 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 Z1079168976 (DNV2_NS5A-X0378), PDB code: 7i2f:
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 Z1079168976 (DNV2_NS5A-X0378)


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 Z1079168976 (DNV2_NS5A-X0378) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1010 b:30.9 occ:0.26 F01 A:YXK1010 0.0 30.9 0.3 C02 A:YXK1010 1.3 28.7 0.3 F03 A:YXK1010 2.1 27.6 0.3 F04 A:YXK1010 2.1 29.9 0.3 C05 A:YXK1010 2.3 27.8 0.3 CE1 A:PHE399 3.4 61.9 0.3 N06 A:YXK1010 3.6 26.6 0.3 CB A:ARG482 3.7 54.0 0.3 CZ A:PHE399 3.9 62.6 0.3 NE A:ARG482 4.1 55.9 0.3 CD A:ARG482 4.1 56.2 0.3 O A:HOH1402 4.2 47.1 0.3 CD1 A:PHE399 4.3 61.9 0.3 O A:HOH1143 4.4 24.8 0.3 C10 A:YXK1010 4.4 25.1 0.3 CG A:ARG482 4.4 55.6 0.3 C11 A:YXK1010 4.5 23.7 0.3 C07 A:YXK1010 4.6 26.4 0.3 CZ A:ARG482 4.8 57.5 0.3 C A:ARG482 4.8 53.6 0.3 CA A:ARG482 4.8 53.6 0.3 O A:ARG482 4.8 52.7 0.3

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 Z1079168976 (DNV2_NS5A-X0378)


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 Z1079168976 (DNV2_NS5A-X0378) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1010 b:27.6 occ:0.26 F03 A:YXK1010 0.0 27.6 0.3 C02 A:YXK1010 1.3 28.7 0.3 F01 A:YXK1010 2.1 30.9 0.3 F04 A:YXK1010 2.1 29.9 0.3 C05 A:YXK1010 2.3 27.8 0.3 N06 A:YXK1010 2.9 26.6 0.3 C07 A:YXK1010 3.3 26.4 0.3 CE1 A:PHE399 3.7 61.9 0.3 C10 A:YXK1010 4.0 25.1 0.3 CD1 A:PHE399 4.0 61.9 0.3 CZ A:PHE399 4.4 62.6 0.3 O A:HOH1402 4.4 47.1 0.3 C08 A:YXK1010 4.5 25.9 0.3 CD A:LYS402 4.6 68.1 0.3 C11 A:YXK1010 4.7 23.7 0.3 CB A:LYS402 4.8 65.5 0.3 N09 A:YXK1010 4.8 25.7 0.3 CG1 A:VAL403 4.8 70.3 0.3 CG A:PHE399 5.0 62.9 0.3

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 Z1079168976 (DNV2_NS5A-X0378)


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 Z1079168976 (DNV2_NS5A-X0378) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1010 b:29.9 occ:0.26 F04 A:YXK1010 0.0 29.9 0.3 C02 A:YXK1010 1.3 28.7 0.3 F03 A:YXK1010 2.1 27.6 0.3 F01 A:YXK1010 2.1 30.9 0.3 C05 A:YXK1010 2.4 27.8 0.3 N06 A:YXK1010 2.7 26.6 0.3 C10 A:YXK1010 3.1 25.1 0.3 C11 A:YXK1010 3.2 23.7 0.3 CE1 A:PHE399 3.3 61.9 0.3 CD1 A:PHE399 3.5 61.9 0.3 C07 A:YXK1010 3.7 26.4 0.3 CB A:PHE486 3.8 43.0 1.0 CG A:PHE486 3.8 44.8 1.0 CD1 A:PHE486 3.9 42.5 1.0 O A:HOH1143 3.9 24.8 0.3 N09 A:YXK1010 4.1 25.7 0.3 C12 A:YXK1010 4.4 22.7 0.3 CZ A:PHE399 4.4 62.6 0.3 O A:ARG482 4.4 52.7 0.3 C08 A:YXK1010 4.4 25.9 0.3 CD2 A:PHE486 4.6 45.1 1.0 CE1 A:PHE486 4.6 45.2 1.0 C A:ARG482 4.8 53.6 0.3 CG A:PHE399 4.8 62.9 0.3 CB A:ARG482 4.8 54.0 0.3 CA A:PHE486 5.0 43.5 1.0

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.