Zinc in PDB 7hkd: 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 Z53825479 (DNV2_NS5A-X0172)

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 Z53825479 (DNV2_NS5A-X0172), PDB code: 7hkd 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)	74.20 / 1.66
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.494, 116.353, 148.188, 90, 90, 90
R / Rfree (%)	18.7 / 21.4

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 Z53825479 (DNV2_NS5A-X0172) (pdb code 7hkd). 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 Z53825479 (DNV2_NS5A-X0172), PDB code: 7hkd:
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 Z53825479 (DNV2_NS5A-X0172)


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 Z53825479 (DNV2_NS5A-X0172) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:20.8 occ:1.00 NE2 A:HIS714 2.0 18.6 1.0 NE2 A:HIS712 2.1 18.5 1.0 SG A:CYS847 2.3 21.5 1.0 SG A:CYS728 2.4 20.5 1.0 CD2 A:HIS714 3.0 22.1 1.0 CE1 A:HIS714 3.0 23.4 1.0 CE1 A:HIS712 3.1 18.5 1.0 CD2 A:HIS712 3.1 19.6 1.0 CB A:CYS728 3.1 19.0 1.0 CB A:CYS847 3.3 19.4 1.0 ND1 A:HIS714 4.1 22.4 1.0 CG A:HIS714 4.2 21.1 1.0 ND1 A:HIS712 4.2 19.7 1.0 CG A:HIS712 4.2 19.8 1.0 CA A:CYS728 4.5 19.1 1.0 CD1 A:LEU839 4.5 24.3 1.0 O A:HOH1422 4.6 21.8 1.0 C A:CYS728 4.7 21.1 1.0 CA A:CYS847 4.7 18.0 1.0 N A:ARG729 4.8 21.7 1.0 NH2 A:ARG769 4.9 20.6 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 Z53825479 (DNV2_NS5A-X0172)


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 Z53825479 (DNV2_NS5A-X0172) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:48.7 occ:1.00 OE1 A:GLU438 1.9 81.8 1.0 NE2 A:HIS442 2.1 52.6 1.0 SG A:CYS447 2.2 49.1 1.0 SG A:CYS450 2.2 48.0 1.0 CE1 A:HIS442 2.9 53.5 1.0 CD A:GLU438 2.9 67.3 1.0 CB A:CYS450 3.1 45.8 1.0 CD2 A:HIS442 3.2 51.4 1.0 OE2 A:GLU438 3.2 71.2 1.0 CB A:CYS447 3.4 53.0 1.0 CA A:CYS447 3.8 51.5 1.0 N A:CYS450 3.8 48.8 1.0 CA A:CYS450 4.0 45.0 1.0 ND1 A:HIS442 4.1 51.0 1.0 N A:GLU448 4.2 52.7 1.0 CG A:HIS442 4.2 55.3 1.0 CG A:GLU438 4.3 68.7 1.0 C A:CYS447 4.5 50.5 1.0 N A:THR449 4.5 58.2 1.0 CG2 A:THR572 4.6 54.1 1.0 C A:THR449 4.8 50.4 1.0 OG1 A:THR449 4.8 66.8 1.0 CB A:GLU438 4.9 62.3 1.0 O A:LYS446 5.0 49.8 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.