Chlorine in PDB 4awk: Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 1

The structure of Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 1, PDB code: 4awk 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)	65.01 / 1.90
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.060, 75.060, 120.050, 90.00, 90.00, 120.00
R / Rfree (%)	20.84 / 23.568

The structure of Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 1 also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Chlorine atom in the Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 1 (pdb code 4awk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Influenza Strain PH1N1 2009 Polymerase Subunit Pa Endonuclease in Complex with Diketo Compound 1, PDB code: 4awk:

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


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:65.2 occ:1.00 CL A:CI1801 0.0 65.2 1.0 CZB A:CI1801 1.8 56.8 1.0 CEA A:CI1801 2.8 58.0 1.0 CEB A:CI1801 2.8 57.7 1.0 CG A:GLU26 3.4 59.7 1.0 CE A:LYS34 3.6 55.0 1.0 CD2 A:TYR24 3.7 65.4 1.0 CA A:MET21 3.7 52.1 1.0 CB A:TYR24 3.7 62.8 1.0 CB A:GLU26 3.9 59.6 1.0 NZ A:LYS34 4.0 59.3 1.0 CD1 A:ILE38 4.0 34.3 1.0 CG A:MET21 4.0 49.0 1.0 CDA A:CI1801 4.1 56.1 1.0 CDB A:CI1801 4.1 55.0 1.0 O A:MET21 4.1 60.0 1.0 CG A:TYR24 4.1 64.1 1.0 CB A:MET21 4.3 50.5 1.0 O A:ALA20 4.3 50.2 1.0 C A:MET21 4.4 58.1 1.0 O A:TYR24 4.5 61.9 1.0 CD A:LYS34 4.5 51.1 1.0 N A:MET21 4.5 51.3 1.0 CGA A:CI1801 4.6 53.7 1.0 C A:ALA20 4.7 49.5 1.0 C A:TYR24 4.7 60.0 1.0 CD A:GLU26 4.8 59.9 1.0 CE2 A:TYR24 4.8 65.2 1.0 CE A:MET21 4.8 43.8 1.0 CA A:TYR24 4.8 61.5 1.0 CG A:LYS34 4.9 46.3 1.0 N A:GLU26 4.9 61.6 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