Zinc in PDB 7hkt: 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 Z1983897532 (DNV2_NS5A-X0615)

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 Z1983897532 (DNV2_NS5A-X0615), PDB code: 7hkt 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)	49.63 / 1.92
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.375, 116.17, 146.918, 90, 90, 90
R / Rfree (%)	21.2 / 25.5

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 Z1983897532 (DNV2_NS5A-X0615) also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

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 Z1983897532 (DNV2_NS5A-X0615) (pdb code 7hkt). 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 Z1983897532 (DNV2_NS5A-X0615), PDB code: 7hkt:
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 Z1983897532 (DNV2_NS5A-X0615)


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 Z1983897532 (DNV2_NS5A-X0615) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:33.6 occ:1.00 NE2 A:HIS714 2.0 26.5 1.0 NE2 A:HIS712 2.0 28.7 1.0 SG A:CYS847 2.3 34.9 1.0 SG A:CYS728 2.4 34.2 1.0 CE1 A:HIS714 3.0 36.9 1.0 CE1 A:HIS712 3.0 24.7 1.0 CD2 A:HIS712 3.0 27.1 1.0 CD2 A:HIS714 3.0 36.8 1.0 CB A:CYS728 3.1 32.3 1.0 CB A:CYS847 3.4 34.4 1.0 ND1 A:HIS712 4.1 26.4 1.0 ND1 A:HIS714 4.1 35.5 1.0 CG A:HIS712 4.2 26.6 1.0 CG A:HIS714 4.2 34.1 1.0 CA A:CYS728 4.4 33.4 1.0 CD1 A:LEU839 4.5 35.2 0.5 C A:CYS728 4.7 33.9 1.0 CA A:CYS847 4.7 30.8 1.0 O A:HOH1381 4.7 29.8 1.0 NH2 A:ARG769 4.8 32.6 1.0 N A:ARG729 4.8 32.6 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 Z1983897532 (DNV2_NS5A-X0615)


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 Z1983897532 (DNV2_NS5A-X0615) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:66.6 occ:1.00 NE2 A:HIS442 2.0 65.3 1.0 SG A:CYS447 2.2 63.0 1.0 OE1 A:GLU438 2.2 78.3 0.5 SG A:CYS450 2.2 68.7 1.0 CE1 A:HIS442 3.0 71.4 1.0 CD2 A:HIS442 3.1 65.3 1.0 CD A:GLU438 3.1 76.9 0.5 CB A:CYS450 3.2 62.2 1.0 CB A:CYS447 3.3 67.3 1.0 OE2 A:GLU438 3.5 77.0 0.5 CA A:CYS447 3.7 65.0 1.0 N A:CYS450 4.0 65.4 1.0 ND1 A:HIS442 4.1 66.4 1.0 N A:GLU448 4.1 71.3 1.0 CG A:HIS442 4.2 67.7 1.0 CA A:CYS450 4.2 63.5 1.0 CG A:GLU438 4.3 76.8 0.5 C A:CYS447 4.4 64.7 1.0 N A:THR449 4.6 73.9 1.0 CG2 A:THR572 4.7 60.1 0.5 CB A:GLU438 4.9 75.2 0.5 O A:LYS446 4.9 56.2 1.0 C A:THR449 5.0 68.2 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.