Zinc in PDB 7hke: 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 Z53860899 (DNV2_NS5A-X0174)

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 Z53860899 (DNV2_NS5A-X0174), PDB code: 7hke 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)	74.28 / 1.64
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.451, 117.072, 148.344, 90, 90, 90
R / Rfree (%)	20.6 / 23.6

The binding sites of Zinc 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 Z53860899 (DNV2_NS5A-X0174) (pdb code 7hke). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc 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 Z53860899 (DNV2_NS5A-X0174), PDB code: 7hke:
Jump to Zinc binding site number: 1; 2;

Zinc 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 Z53860899 (DNV2_NS5A-X0174)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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 Z53860899 (DNV2_NS5A-X0174) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:20.9 occ:1.00 NE2 A:HIS714 2.0 16.8 1.0 NE2 A:HIS712 2.1 19.7 1.0 SG A:CYS728 2.3 19.8 1.0 SG A:CYS847 2.3 21.0 1.0 CE1 A:HIS714 3.0 21.9 1.0 CD2 A:HIS712 3.0 19.0 1.0 CD2 A:HIS714 3.0 21.1 1.0 CB A:CYS728 3.1 20.0 1.0 CE1 A:HIS712 3.1 19.2 1.0 CB A:CYS847 3.3 20.6 1.0 ND1 A:HIS714 4.1 21.6 1.0 CG A:HIS714 4.2 20.4 1.0 CG A:HIS712 4.2 19.0 1.0 ND1 A:HIS712 4.2 19.0 1.0 CD1 A:LEU839 4.4 22.6 1.0 CA A:CYS728 4.4 19.4 1.0 O A:HOH1406 4.6 21.6 1.0 C A:CYS728 4.7 21.7 1.0 CA A:CYS847 4.7 19.3 1.0 N A:ARG729 4.9 21.9 1.0 NH2 A:ARG769 4.9 19.9 1.0

Zinc 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 Z53860899 (DNV2_NS5A-X0174)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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 Z53860899 (DNV2_NS5A-X0174) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:51.2 occ:1.00 OE1 A:GLU438 2.1 70.4 1.0 NE2 A:HIS442 2.1 52.7 1.0 SG A:CYS450 2.1 49.2 1.0 SG A:CYS447 2.2 50.3 1.0 CE1 A:HIS442 3.0 57.8 1.0 CB A:CYS450 3.0 50.9 1.0 CD2 A:HIS442 3.2 52.9 1.0 CD A:GLU438 3.2 64.1 1.0 CB A:CYS447 3.4 56.9 1.0 CA A:CYS447 3.7 53.3 1.0 OE2 A:GLU438 3.8 69.0 1.0 N A:CYS450 3.8 51.1 1.0 CA A:CYS450 4.0 51.0 1.0 ND1 A:HIS442 4.1 55.2 1.0 N A:GLU448 4.2 57.2 1.0 CG A:HIS442 4.2 57.5 1.0 CG A:GLU438 4.4 70.1 1.0 C A:CYS447 4.4 55.5 1.0 N A:THR449 4.6 57.0 1.0 CG2 A:THR572 4.6 57.5 1.0 C A:THR449 4.9 55.4 1.0 O A:LYS446 4.9 49.9 1.0 OG1 A:THR449 4.9 65.6 1.0 CB A:GLU438 4.9 65.4 1.0 N A:CYS447 5.0 54.5 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.