Chlorine in PDB 5wfz: Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 8E (Sri-30049)

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 8E (Sri-30049), PDB code: 5wfz 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)	31.93 / 2.35
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.300, 90.300, 133.353, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 22.7

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 8E (Sri-30049) 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 8E (Sri-30049) (pdb code 5wfz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 8E (Sri-30049), PDB code: 5wfz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 8E (Sri-30049)


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 8E (Sri-30049) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:0.9 occ:1.00 CL1 A:KU0205 0.0 0.9 1.0 C1 A:KU0205 1.7 0.1 1.0 C23 A:KU0205 2.7 0.9 1.0 C2 A:KU0205 2.7 0.6 1.0 C3 A:KU0205 3.1 0.1 1.0 C4 A:KU0205 3.3 0.7 1.0 N1 A:KU0205 3.4 0.7 1.0 O1 A:KU0205 3.9 0.4 1.0 N5 A:KU0205 3.9 0.7 1.0 C5 A:KU0205 4.0 92.8 1.0 C21 A:KU0205 4.0 0.9 1.0 N4 A:KU0205 4.2 84.0 1.0 C22 A:KU0205 4.4 0.7 1.0 C18 A:KU0205 4.5 0.6 1.0 O A:HOH322 4.6 62.5 1.0 CB A:ALA37 4.6 46.1 1.0 C20 A:KU0205 4.7 0.0 1.0 CG1 A:ILE38 4.8 50.1 1.0 N2 A:KU0205 4.9 85.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 8E (Sri-30049)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Influenza Virus Pa Endonuclease (E119D Mutant) in Complex with Inhibitor 8E (Sri-30049) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:0.8 occ:1.00 CL2 A:KU0205 0.0 0.8 1.0 C21 A:KU0205 1.7 0.9 1.0 C22 A:KU0205 2.7 0.7 1.0 C2 A:KU0205 2.7 0.6 1.0 C3 A:KU0205 3.0 0.1 1.0 N3 A:KU0205 3.1 87.3 1.0 O1 A:KU0205 3.2 0.4 1.0 N2 A:KU0205 3.3 85.2 1.0 C7 A:KU0205 3.4 79.9 1.0 C6 A:KU0205 3.6 79.3 1.0 N1 A:KU0205 3.8 0.7 1.0 C8 A:KU0205 3.9 96.6 1.0 N5 A:KU0205 3.9 0.7 1.0 C1 A:KU0205 4.0 0.1 1.0 O A:HOH305 4.1 51.5 1.0 O2 A:KU0205 4.1 73.3 1.0 C5 A:KU0205 4.2 92.8 1.0 C23 A:KU0205 4.4 0.9 1.0 CG1 A:ILE38 4.6 50.1 1.0 C4 A:KU0205 4.6 0.7 1.0 C20 A:KU0205 4.6 0.0 1.0 C16 A:KU0205 4.6 73.6 1.0 OE1 A:GLU80 4.8 54.6 1.0 CD1 A:ILE38 4.9 52.4 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