Chlorine in PDB 5web: Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 10E (Sri-30024)

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 10E (Sri-30024), PDB code: 5web 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)	38.89 / 2.25
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.793, 90.793, 135.062, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 25.5

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 10E (Sri-30024) 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 10E (Sri-30024) (pdb code 5web). 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 10E (Sri-30024), PDB code: 5web:
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 10E (Sri-30024)


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 10E (Sri-30024) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:0.0 occ:0.50 CL1 A:KU5203 0.0 0.0 0.5 C25 A:KU5203 1.7 91.9 0.5 C24 A:KU5203 2.7 83.3 0.5 C20 A:KU5203 2.7 94.5 0.5 S2 A:KU5203 3.2 0.1 0.5 NZ A:LYS34 3.4 0.4 1.0 CE A:LYS34 3.4 0.7 1.0 CG A:GLU26 3.5 0.5 1.0 CD A:GLU26 3.9 0.7 1.0 C23 A:KU5203 4.0 81.2 0.5 OE2 A:GLU26 4.0 0.8 1.0 C21 A:KU5203 4.0 91.7 0.5 CD1 A:ILE38 4.1 77.6 1.0 C21 A:KU5203 4.2 87.0 0.5 CB A:TYR24 4.2 0.7 1.0 CD A:LYS34 4.2 0.6 1.0 CG A:MET21 4.3 85.1 1.0 CB A:GLU26 4.4 0.9 1.0 CA A:MET21 4.4 86.6 1.0 C22 A:KU5203 4.5 85.5 0.5 C19 A:KU5203 4.7 99.2 0.5 O4 A:KU5203 4.7 99.2 0.5 CG A:TYR24 4.7 0.2 1.0 CG A:LYS34 4.7 95.0 1.0 OE1 A:GLU26 4.7 0.0 1.0 C22 A:KU5203 4.8 83.8 0.5 CB A:MET21 4.8 86.5 1.0 C19 A:KU5203 4.9 0.5 0.5 O A:MET21 4.9 99.0 1.0 C20 A:KU5203 4.9 88.9 0.5

Chlorine binding site 2 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 10E (Sri-30024)


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 10E (Sri-30024) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:94.8 occ:0.50 CL1 A:KU5203 0.0 94.8 0.5 C25 A:KU5203 1.7 84.0 0.5 C20 A:KU5203 2.7 88.9 0.5 C24 A:KU5203 2.7 74.5 0.5 S2 A:KU5203 2.9 98.2 0.5 C4 A:KU5203 3.6 84.2 0.5 C4 A:KU5203 3.6 84.0 0.5 C3 A:KU5203 3.6 82.5 0.5 C3 A:KU5203 3.7 82.6 0.5 N1 A:KU5203 3.7 88.0 0.5 N1 A:KU5203 3.7 87.2 0.5 C2 A:KU5203 3.8 86.0 0.5 CG A:HIS41 3.8 79.2 1.0 C2 A:KU5203 3.8 86.0 0.5 C1 A:KU5203 3.8 90.3 0.5 C1 A:KU5203 3.8 90.3 0.5 ND1 A:HIS41 3.9 69.4 1.0 N2 A:KU5203 3.9 89.2 0.5 N2 A:KU5203 3.9 89.2 0.5 C23 A:KU5203 4.0 79.5 0.5 C21 A:KU5203 4.0 87.0 0.5 CB A:HIS41 4.0 76.0 1.0 O1 A:KU5203 4.1 81.2 0.5 O1 A:KU5203 4.1 80.2 0.5 CD2 A:HIS41 4.1 74.3 1.0 O2 A:KU5203 4.2 79.7 0.5 O2 A:KU5203 4.3 79.9 0.5 CE1 A:HIS41 4.3 70.1 1.0 CG1 A:ILE38 4.4 72.2 1.0 NE2 A:HIS41 4.5 73.3 1.0 C22 A:KU5203 4.5 83.8 0.5 O A:HOH306 4.5 83.6 1.0 C5 A:KU5203 4.5 88.3 0.5 O4 A:KU5203 4.6 99.2 0.5 C5 A:KU5203 4.6 88.0 0.5 C19 A:KU5203 4.7 99.2 0.5 C14 A:KU5203 4.7 94.3 0.5 C14 A:KU5203 4.7 94.3 0.5 CA A:ILE38 4.7 66.3 1.0 O3 A:KU5203 4.9 82.3 0.5

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