Zinc in PDB 7hki: 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 Z68639747 (DNV2_NS5A-X0250)

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 Z68639747 (DNV2_NS5A-X0250), PDB code: 7hki 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)	49.88 / 1.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.532, 116.34, 148.263, 90, 90, 90
R / Rfree (%)	19 / 22.4

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 Z68639747 (DNV2_NS5A-X0250) (pdb code 7hki). 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 Z68639747 (DNV2_NS5A-X0250), PDB code: 7hki:
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 Z68639747 (DNV2_NS5A-X0250)


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 Z68639747 (DNV2_NS5A-X0250) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:21.1 occ:1.00 NE2 A:HIS714 2.0 18.7 1.0 NE2 A:HIS712 2.1 21.6 1.0 SG A:CYS847 2.3 21.0 1.0 SG A:CYS728 2.3 20.6 1.0 CD2 A:HIS714 3.0 22.9 1.0 CE1 A:HIS714 3.0 23.9 1.0 CD2 A:HIS712 3.1 20.4 1.0 CE1 A:HIS712 3.1 20.0 1.0 CB A:CYS728 3.1 20.1 1.0 CB A:CYS847 3.3 20.0 1.0 ND1 A:HIS714 4.1 23.2 1.0 ND1 A:HIS712 4.2 19.7 1.0 CG A:HIS714 4.2 21.9 1.0 CG A:HIS712 4.2 19.8 1.0 CA A:CYS728 4.4 19.7 1.0 CD1 A:LEU839 4.5 25.6 1.0 O A:HOH1419 4.6 22.5 1.0 C A:CYS728 4.6 21.7 1.0 CA A:CYS847 4.7 19.7 1.0 N A:ARG729 4.8 22.4 1.0 NH2 A:ARG769 4.9 20.8 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 Z68639747 (DNV2_NS5A-X0250)


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 Z68639747 (DNV2_NS5A-X0250) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:49.8 occ:1.00 OE1 A:GLU438 2.1 72.8 1.0 NE2 A:HIS442 2.1 53.3 1.0 SG A:CYS450 2.2 46.0 1.0 SG A:CYS447 2.2 47.4 1.0 CE1 A:HIS442 2.9 55.9 1.0 CB A:CYS450 3.0 47.2 1.0 CD2 A:HIS442 3.2 50.5 1.0 CD A:GLU438 3.2 66.4 1.0 CB A:CYS447 3.4 52.3 1.0 N A:CYS450 3.8 48.6 1.0 CA A:CYS447 3.8 50.2 1.0 OE2 A:GLU438 3.9 66.8 1.0 CA A:CYS450 4.0 45.5 1.0 ND1 A:HIS442 4.1 52.0 1.0 CG A:HIS442 4.2 57.2 1.0 N A:GLU448 4.2 53.3 1.0 CG A:GLU438 4.3 70.5 1.0 C A:CYS447 4.5 50.1 1.0 N A:THR449 4.5 55.4 1.0 CG2 A:THR572 4.7 52.7 1.0 C A:THR449 4.8 50.2 1.0 CB A:GLU438 4.9 63.6 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.