Zinc in PDB 7i2x: Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Pandda Analysis Group Deposition of Ground-State Model

The structure of Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Pandda Analysis Group Deposition of Ground-State Model, PDB code: 7i2x 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)	74.39 / 1.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.485, 116.856, 148.568, 90, 90, 90
R / Rfree (%)	19.3 / 22

The structure of Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 -- Pandda Analysis Group Deposition of Ground-State Model 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 -- Pandda Analysis Group Deposition of Ground-State Model (pdb code 7i2x). 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 -- Pandda Analysis Group Deposition of Ground-State Model, PDB code: 7i2x:
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 -- Pandda Analysis Group Deposition of Ground-State Model


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 -- Pandda Analysis Group Deposition of Ground-State Model within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:18.4 occ:1.00 NE2 A:HIS714 2.0 15.0 1.0 NE2 A:HIS712 2.1 19.0 1.0 SG A:CYS847 2.3 18.6 1.0 SG A:CYS728 2.3 17.6 1.0 CD2 A:HIS714 3.0 18.2 1.0 CE1 A:HIS714 3.1 19.1 1.0 CD2 A:HIS712 3.1 17.0 1.0 CE1 A:HIS712 3.1 18.4 1.0 CB A:CYS728 3.1 18.1 1.0 CB A:CYS847 3.3 18.2 1.0 CG A:HIS714 4.2 18.1 1.0 ND1 A:HIS714 4.2 20.2 1.0 ND1 A:HIS712 4.2 19.5 1.0 CG A:HIS712 4.2 18.6 1.0 CD1 A:LEU839 4.4 20.7 1.0 CA A:CYS728 4.5 16.7 1.0 O A:HOH1415 4.6 21.0 1.0 CA A:CYS847 4.7 17.1 1.0 C A:CYS728 4.7 19.4 1.0 N A:ARG729 4.8 19.3 1.0 NH2 A:ARG769 4.9 17.6 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 -- Pandda Analysis Group Deposition of Ground-State Model


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 -- Pandda Analysis Group Deposition of Ground-State Model within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1003 b:45.7 occ:1.00 NE2 A:HIS442 2.1 47.9 1.0 SG A:CYS447 2.2 44.4 1.0 SG A:CYS450 2.2 45.5 1.0 OE1 A:GLU438 2.2 52.9 1.0 CE1 A:HIS442 3.0 49.9 1.0 CB A:CYS450 3.0 46.3 1.0 CD2 A:HIS442 3.2 47.8 1.0 CB A:CYS447 3.4 49.6 1.0 CD A:GLU438 3.4 58.5 1.0 N A:CYS450 3.7 46.5 1.0 CA A:CYS447 3.8 48.4 1.0 CA A:CYS450 4.0 44.1 1.0 OE2 A:GLU438 4.1 61.2 1.0 ND1 A:HIS442 4.1 47.8 1.0 N A:GLU448 4.2 51.2 1.0 CG A:HIS442 4.2 49.1 1.0 CG A:GLU438 4.4 65.3 1.0 C A:CYS447 4.5 51.2 1.0 N A:THR449 4.5 49.9 1.0 CG2 A:THR572 4.6 45.6 1.0 C A:THR449 4.8 48.0 1.0 OG1 A:THR449 4.9 60.8 1.0 CB A:GLU438 5.0 56.3 1.0

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. Pandda Analysis Group Deposition of Ground-State Model To Be Published.