Zinc in PDB 7i2j: 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 Z1269139261 (DNV2_NS5A-X0479)

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 Z1269139261 (DNV2_NS5A-X0479), PDB code: 7i2j was solved by J.C.Aschenbrenner, M.Saini, A.Chopra, P.G.Marples, B.H.Balcomb, R.M.Lithgo, 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)	72.00 / 1.98
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.424, 116.066, 148.261, 90, 90, 90
R / Rfree (%)	18.3 / 22.7

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 Z1269139261 (DNV2_NS5A-X0479) 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 Z1269139261 (DNV2_NS5A-X0479) (pdb code 7i2j). 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 Z1269139261 (DNV2_NS5A-X0479), PDB code: 7i2j:
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 Z1269139261 (DNV2_NS5A-X0479)


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 Z1269139261 (DNV2_NS5A-X0479) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:25.6 occ:1.00 NE2 A:HIS714 2.1 20.5 1.0 NE2 A:HIS712 2.1 24.8 1.0 SG A:CYS847 2.3 24.7 1.0 SG A:CYS728 2.4 24.6 1.0 CE1 A:HIS714 3.0 28.1 1.0 CE1 A:HIS712 3.1 22.7 1.0 CD2 A:HIS714 3.1 27.3 1.0 CB A:CYS728 3.1 22.6 1.0 CD2 A:HIS712 3.1 22.4 1.0 CB A:CYS847 3.3 23.5 1.0 ND1 A:HIS712 4.2 23.5 1.0 ND1 A:HIS714 4.2 26.3 1.0 CG A:HIS712 4.2 23.6 1.0 CG A:HIS714 4.2 25.8 1.0 CA A:CYS728 4.5 23.1 1.0 CD1 A:LEU839 4.5 28.1 1.0 O A:HOH1384 4.5 22.3 1.0 C A:CYS728 4.7 25.2 1.0 CA A:CYS847 4.7 22.4 1.0 N A:ARG729 4.8 24.8 1.0 NH2 A:ARG769 4.9 25.3 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 Z1269139261 (DNV2_NS5A-X0479)


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 Z1269139261 (DNV2_NS5A-X0479) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:56.8 occ:1.00 NE2 A:HIS442 2.1 57.2 1.0 SG A:CYS447 2.2 55.0 1.0 OE1 A:GLU438 2.3 62.2 0.3 SG A:CYS450 2.7 52.6 0.3 CE1 A:HIS442 3.0 65.7 1.0 CD2 A:HIS442 3.1 60.6 1.0 CD A:GLU438 3.3 59.6 0.3 CB A:CYS450 3.3 50.3 0.3 CB A:CYS447 3.4 57.9 1.0 OE2 A:GLU438 3.7 56.4 0.3 CA A:CYS447 3.8 57.2 1.0 N A:CYS450 4.0 52.3 0.3 N A:GLU448 4.1 57.4 0.3 ND1 A:HIS442 4.2 62.3 1.0 CG A:HIS442 4.2 63.4 1.0 CA A:CYS450 4.3 50.5 0.3 C A:CYS447 4.4 56.0 1.0 CG A:GLU438 4.5 62.1 0.3 N A:THR449 4.5 57.4 0.3 CG2 A:THR572 4.7 65.0 1.0 C A:THR449 4.7 54.3 0.3 CB A:GLU438 5.0 61.0 0.3 O A:LYS446 5.0 52.3 0.3

J.C.Aschenbrenner, M.Saini, A.Chopra, P.G.Marples, B.H.Balcomb, R.M.Lithgo, 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.