Zinc in PDB 7hkh: 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 Z68299550 (DNV2_NS5A-X0248)

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 Z68299550 (DNV2_NS5A-X0248), PDB code: 7hkh 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)	74.34 / 1.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.596, 116.532, 148.449, 90, 90, 90
R / Rfree (%)	19 / 22.5

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 Z68299550 (DNV2_NS5A-X0248) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

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 Z68299550 (DNV2_NS5A-X0248) (pdb code 7hkh). 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 Z68299550 (DNV2_NS5A-X0248), PDB code: 7hkh:
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 Z68299550 (DNV2_NS5A-X0248)


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 Z68299550 (DNV2_NS5A-X0248) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:25.1 occ:1.00 NE2 A:HIS714 2.0 17.8 1.0 NE2 A:HIS712 2.1 22.8 1.0 SG A:CYS847 2.3 25.7 1.0 SG A:CYS728 2.4 25.5 1.0 CE1 A:HIS714 3.0 25.7 1.0 CD2 A:HIS712 3.0 23.2 1.0 CD2 A:HIS714 3.1 26.9 1.0 CE1 A:HIS712 3.1 22.5 1.0 CB A:CYS728 3.1 25.0 1.0 CB A:CYS847 3.3 23.3 1.0 ND1 A:HIS712 4.2 23.1 1.0 CG A:HIS712 4.2 23.4 1.0 ND1 A:HIS714 4.2 25.4 1.0 CG A:HIS714 4.2 24.4 1.0 CA A:CYS728 4.4 23.0 1.0 CD1 A:LEU839 4.5 26.6 1.0 O A:HOH1414 4.6 26.2 1.0 C A:CYS728 4.6 25.5 1.0 CA A:CYS847 4.6 21.8 1.0 N A:ARG729 4.8 25.5 1.0 NH2 A:ARG769 4.9 23.0 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 Z68299550 (DNV2_NS5A-X0248)


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 Z68299550 (DNV2_NS5A-X0248) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:55.5 occ:1.00 OE1 A:GLU438 2.0 77.4 1.0 NE2 A:HIS442 2.2 53.0 1.0 SG A:CYS450 2.2 51.9 1.0 SG A:CYS447 2.2 56.0 1.0 CE1 A:HIS442 3.0 60.6 1.0 CB A:CYS450 3.1 53.6 1.0 CD A:GLU438 3.1 65.8 1.0 CD2 A:HIS442 3.2 51.5 1.0 CB A:CYS447 3.4 59.5 1.0 OE2 A:GLU438 3.6 68.2 1.0 CA A:CYS447 3.8 56.9 1.0 N A:CYS450 3.8 54.8 1.0 CA A:CYS450 4.0 51.5 1.0 ND1 A:HIS442 4.2 56.5 1.0 N A:GLU448 4.2 58.2 1.0 CG A:HIS442 4.3 59.6 1.0 CG A:GLU438 4.4 72.0 1.0 C A:CYS447 4.5 56.0 1.0 N A:THR449 4.6 62.0 1.0 CG2 A:THR572 4.6 61.6 1.0 C A:THR449 4.9 57.6 1.0 O A:LYS446 4.9 54.6 1.0 CB A:GLU438 5.0 65.4 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.