Chlorine in PDB 5w7u: Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 8F (Sri-29928)

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 8F (Sri-29928), PDB code: 5w7u was solved by G.Kumar, S.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.08 / 2.20
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.746, 90.746, 135.256, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.4

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 8F (Sri-29928) 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 in Complex with Inhibitor 8F (Sri-29928) (pdb code 5w7u). 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 in Complex with Inhibitor 8F (Sri-29928), PDB code: 5w7u:
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 in Complex with Inhibitor 8F (Sri-29928)


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 in Complex with Inhibitor 8F (Sri-29928) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:0.1 occ:1.00 CL1 A:GY8203 0.0 0.1 1.0 C1 A:GY8203 1.7 0.0 1.0 C24 A:GY8203 2.7 0.9 1.0 C2 A:GY8203 2.7 0.5 1.0 C3 A:GY8203 3.1 0.3 1.0 N1 A:GY8203 3.4 0.5 1.0 C4 A:GY8203 3.4 0.5 1.0 O1 A:GY8203 3.8 99.9 1.0 N5 A:GY8203 3.9 0.2 1.0 C22 A:GY8203 4.0 0.5 1.0 C19 A:GY8203 4.3 0.2 1.0 NH2 A:ARG124 4.3 0.0 1.0 C23 A:GY8203 4.4 0.6 1.0 C5 A:GY8203 4.5 98.6 1.0 C21 A:GY8203 4.5 0.1 1.0 CE A:LYS34 4.7 0.0 1.0 CB A:ALA37 4.7 67.6 1.0 N4 A:GY8203 4.9 89.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 8F (Sri-29928)


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 in Complex with Inhibitor 8F (Sri-29928) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:0.8 occ:1.00 CL2 A:GY8203 0.0 0.8 1.0 C22 A:GY8203 1.7 0.5 1.0 C23 A:GY8203 2.7 0.6 1.0 C2 A:GY8203 2.7 0.5 1.0 C3 A:GY8203 3.1 0.3 1.0 N2 A:GY8203 3.2 91.2 1.0 N3 A:GY8203 3.3 96.5 1.0 O1 A:GY8203 3.4 99.9 1.0 C6 A:GY8203 3.5 85.4 1.0 C7 A:GY8203 3.7 90.9 1.0 C15 A:GY8203 3.7 87.9 1.0 C10 A:GY8203 3.7 90.7 1.0 CG1 A:ILE38 3.8 75.0 1.0 C5 A:GY8203 3.8 98.6 1.0 N1 A:GY8203 3.8 0.5 1.0 N5 A:GY8203 4.0 0.2 1.0 C1 A:GY8203 4.0 0.0 1.0 C9 A:GY8203 4.0 92.8 1.0 C17 A:GY8203 4.2 77.2 1.0 C14 A:GY8203 4.3 86.8 1.0 C8 A:GY8203 4.3 94.2 1.0 C11 A:GY8203 4.3 93.9 1.0 C4 A:GY8203 4.4 0.5 1.0 OE2 A:GLU80 4.4 76.4 1.0 C24 A:GY8203 4.4 0.9 1.0 N4 A:GY8203 4.5 89.9 1.0 O2 A:GY8203 4.6 87.8 1.0 CD1 A:ILE38 4.6 81.2 1.0 CG2 A:ILE38 4.7 59.7 1.0 C18 A:GY8203 4.7 79.2 1.0 CB A:ILE38 4.7 70.7 1.0 C13 A:GY8203 4.8 89.5 1.0 C12 A:GY8203 4.8 94.7 1.0 C21 A:GY8203 4.8 0.1 1.0 C16 A:GY8203 4.9 94.6 1.0 CA A:ILE38 4.9 66.0 1.0 O3 A:GY8203 5.0 78.0 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