Chlorine in PDB 7i28: 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 Z45527714 (DNV2_NS5A-X0153)

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 Z45527714 (DNV2_NS5A-X0153), PDB code: 7i28 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)	74.15 / 1.63
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.558, 117.169, 148.292, 90, 90, 90
R / Rfree (%)	21.7 / 25

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 Z45527714 (DNV2_NS5A-X0153) 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 Z45527714 (DNV2_NS5A-X0153) (pdb code 7i28). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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 Z45527714 (DNV2_NS5A-X0153), PDB code: 7i28:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 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 Z45527714 (DNV2_NS5A-X0153)


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 Z45527714 (DNV2_NS5A-X0153) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1010 b:50.2 occ:0.41 CL1 A:X0S1010 0.0 50.2 0.4 C6 A:X0S1010 1.7 46.6 0.4 C1 A:X0S1010 2.7 45.2 0.4 C5 A:X0S1010 2.7 47.1 0.4 O2 A:X0S1010 3.2 56.0 0.4 S1 A:X0S1010 3.3 53.3 0.4 N1 A:X0S1010 3.3 51.5 0.4 C2 A:X0S1010 4.0 44.7 0.4 C4 A:X0S1010 4.0 44.6 0.4 C7 A:X0S1010 4.4 51.7 0.4 C3 A:X0S1010 4.5 47.0 0.4 O1 A:X0S1010 4.7 52.8 0.4 O A:HOH1309 4.7 29.2 0.4

Chlorine binding site 2 out of 4 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 Z45527714 (DNV2_NS5A-X0153)


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 Z45527714 (DNV2_NS5A-X0153) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1011 b:36.1 occ:0.20 CL1 A:X0S1011 0.0 36.1 0.2 C2 A:X0S1011 0.6 41.0 0.2 C1 A:X0S1011 1.6 40.0 0.2 C3 A:X0S1011 1.6 41.3 0.2 C6 A:X0S1011 1.7 36.3 0.2 C6 A:X0S1011 2.6 39.9 0.2 C1 A:X0S1011 2.7 34.9 0.2 C4 A:X0S1011 2.7 44.1 0.2 C5 A:X0S1011 2.7 35.4 0.2 O A:HOH1343 3.0 36.7 0.4 C5 A:X0S1011 3.1 44.1 0.2 O1 A:X0S1011 3.1 33.7 0.2 S1 A:X0S1011 3.3 34.6 0.2 N1 A:X0S1011 3.4 37.0 0.2 C7 A:X0S1010 3.7 51.7 0.4 N A:GLY852 3.8 28.9 1.0 N1 A:X0S1010 3.9 51.5 0.4 C2 A:X0S1011 4.0 34.1 0.2 C4 A:X0S1011 4.0 33.8 0.2 O1 A:X0S1010 4.0 52.8 0.4 CL1 A:X0S1011 4.1 32.4 0.2 CA A:GLY852 4.2 31.0 1.0 C7 A:X0S1011 4.3 37.0 0.2 S1 A:X0S1010 4.4 53.3 0.4 C3 A:X0S1011 4.5 34.9 0.2 C A:ILE851 4.6 26.5 0.4 CB A:ILE851 4.6 21.1 0.4 O2 A:X0S1010 4.7 56.0 0.4 O2 A:X0S1011 4.7 35.3 0.2 S1 A:X0S1011 4.8 49.6 0.2 CA A:ILE851 4.9 23.1 0.4

Chlorine binding site 3 out of 4 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 Z45527714 (DNV2_NS5A-X0153)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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 Z45527714 (DNV2_NS5A-X0153) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1011 b:32.4 occ:0.21 CL1 A:X0S1011 0.0 32.4 0.2 C6 A:X0S1011 1.7 39.9 0.2 C1 A:X0S1011 1.8 34.9 0.2 C2 A:X0S1011 1.8 34.1 0.2 C1 A:X0S1011 2.7 40.0 0.2 C5 A:X0S1011 2.7 44.1 0.2 O2 A:X0S1011 2.8 52.1 0.2 CD A:LYS841 2.9 22.7 0.4 C6 A:X0S1011 3.1 36.3 0.2 C3 A:X0S1011 3.2 34.9 0.2 S1 A:X0S1011 3.3 49.6 0.2 CG A:LYS841 3.5 21.1 0.4 NE A:ARG770 3.8 25.4 1.0 O1 A:X0S1011 3.9 50.3 0.2 O A:HOH1107 3.9 21.4 0.4 C2 A:X0S1011 4.0 41.0 0.2 C4 A:X0S1011 4.0 44.1 0.2 CE A:LYS841 4.0 22.4 0.4 C4 A:X0S1011 4.1 33.8 0.2 C5 A:X0S1011 4.1 35.4 0.2 CD A:ARG770 4.1 26.5 1.0 CL1 A:X0S1011 4.1 36.1 0.2 O1 A:X0S1010 4.4 52.8 0.4 CD1 A:ILE851 4.4 19.5 0.4 C3 A:X0S1011 4.5 41.3 0.2 CB A:LYS841 4.6 21.0 0.4 O2 A:X0S1010 4.7 56.0 0.4 CZ A:ARG770 4.7 26.8 1.0 N1 A:X0S1011 4.7 49.2 0.2 O A:HOH1375 4.8 24.1 0.4 CG2 A:ILE851 4.9 18.9 0.4 CB A:ILE851 4.9 21.1 0.4

Chlorine binding site 4 out of 4 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 Z45527714 (DNV2_NS5A-X0153)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 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 Z45527714 (DNV2_NS5A-X0153) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1012 b:18.0 occ:0.41 O A:HOH1376 3.0 34.3 0.4 O A:HOH1214 3.3 29.1 0.4 N A:ASN701 3.4 29.3 0.4 O A:HOH1194 3.6 32.9 0.4 CE3 A:TRP700 3.8 25.4 1.0 N A:ASP702 3.8 34.5 0.4 CG A:GLN705 3.9 34.8 1.0 CB A:GLN705 3.9 31.6 1.0 CA A:TRP700 4.0 26.8 1.0 C A:TRP700 4.2 29.5 1.0 CA A:ASN701 4.2 32.2 0.4 C A:ASN701 4.3 32.5 0.4 CB A:TRP700 4.3 26.9 1.0 CB A:ASN701 4.4 35.0 0.4 O A:HOH1209 4.6 54.5 0.4 CZ3 A:TRP700 4.6 30.7 1.0 O A:ASP702 4.6 32.7 0.4 CB A:ASP702 4.6 38.3 0.4 CD2 A:TRP700 4.7 24.7 1.0 OD1 A:ASN701 4.7 41.8 0.4 CA A:ASP702 4.8 36.0 0.4 CG A:ASN701 4.9 36.2 0.4 CG A:TRP700 4.9 23.5 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.