Zinc in PDB 7hkv: 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 Z300245038 (DNV2_NS5A-X0749)

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 Z300245038 (DNV2_NS5A-X0749), PDB code: 7hkv 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)	58.07 / 1.86
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.387, 116.009, 147.848, 90, 90, 90
R / Rfree (%)	20.2 / 25.1

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 Z300245038 (DNV2_NS5A-X0749) also contains other interesting chemical elements:

Fluorine

(F)

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 Z300245038 (DNV2_NS5A-X0749) (pdb code 7hkv). 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 Z300245038 (DNV2_NS5A-X0749), PDB code: 7hkv:
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 Z300245038 (DNV2_NS5A-X0749)


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 Z300245038 (DNV2_NS5A-X0749) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:29.2 occ:1.00 NE2 A:HIS714 2.0 22.1 1.0 NE2 A:HIS712 2.1 21.8 1.0 SG A:CYS847 2.3 32.1 1.0 SG A:CYS728 2.3 29.2 1.0 CE1 A:HIS714 2.9 29.3 1.0 CD2 A:HIS712 3.0 23.4 1.0 CD2 A:HIS714 3.0 29.1 1.0 CE1 A:HIS712 3.1 23.5 1.0 CB A:CYS728 3.1 27.3 1.0 CB A:CYS847 3.4 31.1 1.0 ND1 A:HIS714 4.1 28.3 1.0 CG A:HIS712 4.1 24.6 1.0 ND1 A:HIS712 4.2 24.0 1.0 CG A:HIS714 4.2 28.8 1.0 CA A:CYS728 4.4 27.4 1.0 CD1 A:LEU839 4.5 30.8 0.6 O A:HOH1432 4.6 30.2 1.0 C A:CYS728 4.6 27.2 1.0 CA A:CYS847 4.7 28.6 1.0 N A:ARG729 4.8 29.3 1.0 NH2 A:ARG769 4.9 29.7 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 Z300245038 (DNV2_NS5A-X0749)


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 Z300245038 (DNV2_NS5A-X0749) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:59.3 occ:1.00 NE2 A:HIS442 2.0 57.1 1.0 SG A:CYS450 2.2 58.0 1.0 SG A:CYS447 2.2 58.9 1.0 OE1 A:GLU438 2.7 91.1 1.0 CE1 A:HIS442 2.9 62.1 1.0 CD2 A:HIS442 3.1 57.0 1.0 OE2 A:GLU438 3.1 82.7 1.0 CB A:CYS450 3.1 55.2 1.0 CD A:GLU438 3.2 82.9 1.0 CB A:CYS447 3.5 67.8 1.0 CA A:CYS447 3.8 62.2 1.0 N A:CYS450 3.9 62.7 1.0 ND1 A:HIS442 4.0 59.9 1.0 CG A:HIS442 4.1 64.8 1.0 CA A:CYS450 4.1 54.9 1.0 N A:GLU448 4.2 60.9 1.0 CG A:GLU438 4.5 84.8 1.0 C A:CYS447 4.5 57.4 1.0 N A:THR449 4.6 63.9 1.0 CG2 A:THR572 4.7 71.8 1.0 O A:LYS446 4.9 49.2 1.0 C A:THR449 5.0 61.4 1.0 CB A:GLU438 5.0 76.2 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.