Chlorine in PDB 4awg: Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3

The structure of Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3, PDB code: 4awg was solved by E.Kowalinski, C.Zubieta, A.Wolkerstorfer, O.H.Szolar, R.W.Ruigrok, S.Cusack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.10 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.570, 122.540, 129.780, 90.00, 90.00, 90.00
R / Rfree (%)	19.015 / 26.172

The structure of Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3 also contains other interesting chemical elements:

Manganese

(Mn)

8 atoms

The binding sites of Chlorine atom in the Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3 (pdb code 4awg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3, PDB code: 4awg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:59.4 occ:1.00 CL A:CI3801 0.0 59.4 1.0 CZB A:CI3801 1.8 42.5 1.0 CEB A:CI3801 2.7 38.0 1.0 CEA A:CI3801 2.8 40.5 1.0 O A:ALA37 3.8 17.9 1.0 CG1 A:ILE38 3.8 19.6 1.0 CB A:ALA37 3.8 17.9 1.0 C A:ALA37 3.9 18.5 1.0 O A:HOH2019 4.0 23.7 1.0 CDB A:CI3801 4.0 36.3 1.0 CDA A:CI3801 4.0 38.6 1.0 N A:ILE38 4.1 18.2 1.0 CA A:ILE38 4.1 18.4 1.0 O A:HOH2016 4.5 15.4 1.0 CA A:ALA37 4.5 18.6 1.0 CGA A:CI3801 4.5 35.4 1.0 CB A:ILE38 4.6 19.6 1.0 CB A:HIS41 4.6 15.5 1.0

Chlorine binding site 2 out of 4 in the Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:64.9 occ:1.00 CL B:CI3801 0.0 64.9 1.0 CZB B:CI3801 1.8 50.2 1.0 CEB B:CI3801 2.7 48.8 1.0 CEA B:CI3801 2.8 48.6 1.0 O B:ALA37 3.6 18.4 1.0 C B:ALA37 3.8 18.2 1.0 N B:ILE38 3.9 17.9 1.0 CG1 B:ILE38 3.9 18.6 1.0 CB B:ALA37 4.0 18.2 1.0 CA B:ILE38 4.0 17.8 1.0 CDB B:CI3801 4.0 46.7 1.0 CDA B:CI3801 4.1 49.7 1.0 CB B:HIS41 4.3 20.4 1.0 CA B:ALA37 4.5 18.9 1.0 CGA B:CI3801 4.6 46.6 1.0 NZ B:LYS34 4.6 39.1 1.0 CB B:ILE38 4.6 18.3 1.0 CE B:LYS34 4.7 38.4 1.0 CG B:HIS41 4.8 20.8 1.0 O B:HOH2004 4.8 22.6 1.0 OAN B:CI3801 4.9 32.8 1.0 O B:HOH2017 5.0 28.3 1.0

Chlorine binding site 3 out of 4 in the Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl801 b:73.9 occ:1.00 CL C:CI3801 0.0 73.9 1.0 CZB C:CI3801 1.8 59.1 1.0 CEA C:CI3801 2.8 57.0 1.0 CEB C:CI3801 2.8 58.9 1.0 CB C:ALA20 3.5 32.8 1.0 OE1 C:GLU80 3.6 30.3 1.0 CG2 C:ILE38 3.7 23.8 1.0 CD C:GLU80 3.9 26.1 1.0 CG C:GLU80 4.0 25.5 1.0 CDA C:CI3801 4.1 51.2 1.0 N C:GLY81 4.1 23.9 1.0 CDB C:CI3801 4.1 56.9 1.0 CA C:GLY81 4.1 24.4 1.0 CG C:LEU42 4.3 18.8 1.0 OE2 C:GLU80 4.6 25.2 1.0 CGA C:CI3801 4.6 50.8 1.0 CD1 C:LEU42 4.7 18.1 1.0 CA C:ALA17 4.7 30.5 1.0 O C:ILE38 4.8 22.6 1.0 O C:LEU16 4.9 30.1 1.0 CB C:LEU42 5.0 18.9 1.0 CA C:ALA20 5.0 33.8 1.0

Chlorine binding site 4 out of 4 in the Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl801 b:63.2 occ:1.00 CL D:CI3801 0.0 63.2 1.0 CZB D:CI3801 1.8 48.3 1.0 CEB D:CI3801 2.7 46.2 1.0 CEA D:CI3801 2.8 45.7 1.0 OE1 D:GLU26 3.2 52.2 1.0 CD2 D:TYR24 3.3 47.6 1.0 CB D:TYR24 3.5 41.9 1.0 CG D:TYR24 3.6 44.0 1.0 CDB D:CI3801 4.0 45.6 1.0 CDA D:CI3801 4.1 46.9 1.0 CA D:MET21 4.1 27.3 1.0 CD D:GLU26 4.1 52.1 1.0 CG D:MET21 4.1 27.6 1.0 CE2 D:TYR24 4.2 49.3 1.0 CB D:GLU26 4.2 44.1 1.0 CD D:LYS34 4.4 39.6 1.0 CB D:MET21 4.5 28.1 1.0 CG D:GLU26 4.5 47.5 1.0 CGA D:CI3801 4.5 46.6 1.0 CE D:MET21 4.6 27.4 1.0 CD1 D:ILE38 4.6 22.3 1.0 CD1 D:TYR24 4.6 45.0 1.0 O D:ALA20 4.7 27.7 1.0 O D:MET21 4.7 26.7 1.0 N D:MET21 4.8 25.7 1.0 CA D:TYR24 4.9 38.8 1.0 C D:MET21 4.9 28.9 1.0

E.Kowalinski, C.Zubieta, A.Wolkerstorfer, O.H.Szolar, R.W.Ruigrok, S.Cusack. Structural Analysis of Specific Metal Chelating Inhibitor Binding to the Endonuclease Domain of Influenza PH1N1 (2009) Polymerase. Plos Pathog. V. 8 2831 2012.
ISSN: ISSN 1553-7366
PubMed: 22876177
DOI: 10.1371/JOURNAL.PPAT.1002831