Chlorine in PDB 5w92: Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30049

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30049, PDB code: 5w92 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)	38.73 / 2.30
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.448, 90.448, 134.167, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 25.7

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - 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 in Complex with An Inhibitor - Sri-30049 (pdb code 5w92). 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 An Inhibitor - Sri-30049, PDB code: 5w92:
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 An Inhibitor - 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 in Complex with An Inhibitor - Sri-30049 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:0.1 occ:1.00 CL1 A:KU0203 0.0 0.1 1.0 C1 A:KU0203 1.7 0.7 1.0 C23 A:KU0203 2.7 0.7 1.0 C2 A:KU0203 2.7 0.6 1.0 C3 A:KU0203 3.1 0.4 1.0 C4 A:KU0203 3.3 90.5 1.0 N1 A:KU0203 3.4 96.8 1.0 O1 A:KU0203 3.9 0.2 1.0 N5 A:KU0203 3.9 0.8 1.0 C21 A:KU0203 4.0 0.3 1.0 CE A:LYS34 4.1 96.1 1.0 C5 A:KU0203 4.2 80.9 1.0 N4 A:KU0203 4.4 75.0 1.0 C18 A:KU0203 4.4 91.0 1.0 C22 A:KU0203 4.4 1.0 1.0 C20 A:KU0203 4.6 92.4 1.0 NZ A:LYS34 4.7 98.9 1.0 CD A:LYS34 4.9 95.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - 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 in Complex with An Inhibitor - Sri-30049 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:1.0 occ:1.00 CL2 A:KU0203 0.0 1.0 1.0 C21 A:KU0203 1.7 0.3 1.0 C22 A:KU0203 2.7 1.0 1.0 C2 A:KU0203 2.7 0.6 1.0 C3 A:KU0203 3.0 0.4 1.0 O1 A:KU0203 3.2 0.2 1.0 N2 A:KU0203 3.3 77.2 1.0 C6 A:KU0203 3.5 75.1 1.0 C7 A:KU0203 3.6 76.0 1.0 N3 A:KU0203 3.7 84.3 1.0 N1 A:KU0203 3.8 96.8 1.0 N5 A:KU0203 4.0 0.8 1.0 C5 A:KU0203 4.0 80.9 1.0 C1 A:KU0203 4.0 0.7 1.0 O2 A:KU0203 4.2 76.1 1.0 C16 A:KU0203 4.3 69.4 1.0 CG1 A:ILE38 4.3 65.0 1.0 C23 A:KU0203 4.4 0.7 1.0 C4 A:KU0203 4.5 90.5 1.0 OE1 A:GLU80 4.6 65.4 1.0 C8 A:KU0203 4.6 89.6 1.0 CD1 A:ILE38 4.7 71.7 1.0 N4 A:KU0203 4.7 75.0 1.0 C20 A:KU0203 4.7 92.4 1.0 C17 A:KU0203 4.9 70.0 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