Chlorine in PDB 7i2g: 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 Z1079512010 (DNV2_NS5A-X0379)

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 Z1079512010 (DNV2_NS5A-X0379), PDB code: 7i2g 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)	73.69 / 1.85
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.422, 116.041, 147.388, 90, 90, 90
R / Rfree (%)	20.7 / 24.7

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 Z1079512010 (DNV2_NS5A-X0379) also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine 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 Z1079512010 (DNV2_NS5A-X0379) (pdb code 7i2g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine 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 Z1079512010 (DNV2_NS5A-X0379), PDB code: 7i2g:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Z1079512010 (DNV2_NS5A-X0379)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Z1079512010 (DNV2_NS5A-X0379) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1009 b:45.2 occ:1.00 N A:ASN701 3.2 33.5 1.0 O A:HOH1242 3.3 61.0 1.0 N A:ASP702 3.7 41.5 1.0 CE3 A:TRP700 3.9 29.5 1.0 CA A:TRP700 4.0 32.6 1.0 CG A:GLN705 4.0 38.5 0.5 C A:TRP700 4.1 33.0 1.0 OE1 A:GLN705 4.1 39.3 0.5 CB A:GLN705 4.1 38.0 0.5 CA A:ASN701 4.1 39.0 1.0 CB A:ASN701 4.2 44.0 1.0 CB A:TRP700 4.3 33.2 1.0 O A:HOH1350 4.3 70.7 1.0 CB A:ASP702 4.3 48.6 1.0 C A:ASN701 4.4 39.6 1.0 CD A:GLN705 4.5 38.9 0.5 OD1 A:ASN701 4.6 62.3 1.0 CZ3 A:TRP700 4.6 30.9 1.0 CA A:ASP702 4.6 46.0 1.0 CD2 A:TRP700 4.8 29.5 1.0 CG A:ASN701 4.8 49.1 1.0 O A:ASP702 4.9 37.2 1.0

Chlorine 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 Z1079512010 (DNV2_NS5A-X0379)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Z1079512010 (DNV2_NS5A-X0379) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1012 b:60.9 occ:1.00 NE1 A:TRP803 3.9 36.2 1.0 CE1 A:TYR758 4.3 29.8 1.0 CZ A:TYR758 4.3 35.1 1.0 CB A:SER757 4.4 30.9 1.0 CE2 A:TYR758 4.5 33.2 1.0 CD1 A:TYR758 4.5 30.3 1.0 CE2 A:TRP803 4.6 35.3 1.0 OH A:TYR758 4.7 34.4 1.0 C A:UWS1011 4.7 43.3 0.5 CZ2 A:TRP803 4.7 37.7 1.0 SD A:MET761 4.7 40.5 1.0 C A:SER757 4.7 28.4 1.0 CD2 A:TYR758 4.8 31.7 1.0 CG A:TYR758 4.8 28.8 1.0 O A:SER757 4.8 27.2 1.0 N A:TYR758 4.8 26.0 1.0 CD1 A:TRP803 4.8 36.3 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. Group Deposition For Crystallographic Fragment Screening of the NS5 Rna-Dependent Rna Polymerase From Dengue Virus Serotype 2 To Be Published.