Chlorine in PDB 5wf3: Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 9K (Sri-30023)

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 9K (Sri-30023), PDB code: 5wf3 was solved by G.Kumar, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.06 / 2.25
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.679, 90.679, 133.752, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 22.7

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 9K (Sri-30023) also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 9K (Sri-30023) (pdb code 5wf3). 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 Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 9K (Sri-30023), PDB code: 5wf3:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 9K (Sri-30023)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 9K (Sri-30023) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:0.6 occ:1.00 CL1 A:KU2205 0.0 0.6 1.0 C16 A:KU2205 1.7 0.0 1.0 C15 A:KU2205 2.7 0.2 1.0 C17 A:KU2205 2.7 0.7 1.0 S1 A:KU2205 3.2 0.1 1.0 O A:HOH308 3.3 67.9 1.0 O A:HOH303 3.6 59.3 1.0 C11 A:KU2205 3.8 0.4 1.0 C14 A:KU2205 4.0 0.6 1.0 C18 A:KU2205 4.0 0.8 1.0 CB A:HIS41 4.0 55.5 1.0 O A:ALA37 4.2 60.6 1.0 CG A:HIS41 4.3 58.5 1.0 N2 A:KU2205 4.3 80.3 1.0 CD2 A:HIS41 4.4 54.9 1.0 CB A:ALA37 4.4 50.2 1.0 C A:ALA37 4.5 60.3 1.0 C19 A:KU2205 4.5 0.6 1.0 C4 A:KU2205 4.6 71.0 1.0 C1 A:KU2205 4.6 87.1 1.0 O2 A:KU2205 4.8 60.4 1.0 N A:ILE38 4.9 57.9 1.0 CA A:ILE38 4.9 54.9 1.0 C10 A:KU2205 5.0 0.0 1.0

D.Beylkin, G.Kumar, W.Zhou, J.Park, T.Jeevan, C.Lagisetti, R.Harfoot, R.J.Webby, S.W.White, T.R.Webb. Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease. Sci Rep V. 7 17139 2017.
ISSN: ESSN 2045-2322
PubMed: 29215062
DOI: 10.1038/S41598-017-17419-6