Zinc in PDB 7hkj: 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 Z71580604 (DNV2_NS5A-X0254)

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 Z71580604 (DNV2_NS5A-X0254), PDB code: 7hkj 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)	73.84 / 1.72
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.527, 116.432, 147.464, 90, 90, 90
R / Rfree (%)	19.4 / 22.7

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 Z71580604 (DNV2_NS5A-X0254) (pdb code 7hkj). 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 Z71580604 (DNV2_NS5A-X0254), PDB code: 7hkj:
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 Z71580604 (DNV2_NS5A-X0254)


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 Z71580604 (DNV2_NS5A-X0254) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:24.4 occ:1.00 NE2 A:HIS714 2.0 18.8 1.0 NE2 A:HIS712 2.1 22.9 1.0 SG A:CYS847 2.3 24.6 1.0 SG A:CYS728 2.4 24.6 1.0 CE1 A:HIS714 3.0 27.8 1.0 CD2 A:HIS714 3.0 26.2 1.0 CD2 A:HIS712 3.1 22.8 1.0 CE1 A:HIS712 3.1 22.3 1.0 CB A:CYS728 3.1 21.5 1.0 CB A:CYS847 3.3 21.7 1.0 ND1 A:HIS714 4.1 23.7 1.0 CG A:HIS714 4.2 22.8 1.0 ND1 A:HIS712 4.2 23.1 1.0 CG A:HIS712 4.2 22.3 1.0 CD1 A:LEU839 4.5 28.0 1.0 CA A:CYS728 4.5 20.1 1.0 O A:HOH1415 4.6 23.6 1.0 CA A:CYS847 4.7 21.3 1.0 C A:CYS728 4.7 24.6 1.0 N A:ARG729 4.9 23.8 1.0 NH2 A:ARG769 4.9 24.5 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 Z71580604 (DNV2_NS5A-X0254)


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 Z71580604 (DNV2_NS5A-X0254) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:54.3 occ:1.00 OE1 A:GLU438 2.0 77.5 1.0 NE2 A:HIS442 2.1 58.0 1.0 SG A:CYS450 2.2 51.4 1.0 SG A:CYS447 2.2 54.7 1.0 CE1 A:HIS442 3.0 64.1 1.0 CB A:CYS450 3.1 48.4 1.0 CD A:GLU438 3.2 66.7 1.0 CD2 A:HIS442 3.2 60.9 1.0 CB A:CYS447 3.3 55.3 1.0 OE2 A:GLU438 3.7 67.5 1.0 CA A:CYS447 3.8 52.3 1.0 N A:CYS450 3.8 53.3 1.0 CA A:CYS450 4.1 49.0 1.0 ND1 A:HIS442 4.1 60.9 1.0 N A:GLU448 4.2 53.9 1.0 CG A:HIS442 4.2 63.9 1.0 CG A:GLU438 4.4 71.5 1.0 C A:CYS447 4.5 48.6 1.0 N A:THR449 4.5 60.2 1.0 CG2 A:THR572 4.7 59.9 1.0 C A:THR449 4.8 52.4 1.0 O A:LYS446 4.9 47.5 1.0 CB A:GLU438 5.0 65.1 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.