Chlorine in PDB 5w9g: Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 9K (Sri-30023)

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 9K (Sri-30023), PDB code: 5w9g 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)	38.68 / 2.10
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.249, 90.249, 135.307, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 24.1

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease 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 in Complex with Inhibitor 9K (Sri-30023) (pdb code 5w9g). 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 9K (Sri-30023), PDB code: 5w9g:
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 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 in Complex with Inhibitor 9K (Sri-30023) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:0.9 occ:1.00 NH1 A:ARG75 3.5 86.7 1.0 N A:SER53 3.7 89.7 1.0 NZ A:LYS113 3.9 91.2 1.0 CD A:ARG75 4.1 73.7 1.0 OG A:SER53 4.2 99.6 1.0 CB A:SER53 4.2 91.0 1.0 CD A:LYS113 4.2 0.0 1.0 CA A:GLY52 4.3 93.1 1.0 C A:GLY52 4.4 90.5 1.0 CZ A:ARG75 4.5 88.7 1.0 CA A:SER53 4.5 93.9 1.0 CE A:LYS113 4.6 0.5 1.0 NE A:ARG75 4.8 79.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease 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 2 of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 9K (Sri-30023) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:0.4 occ:1.00 CL1 A:KU2204 0.0 0.4 1.0 C16 A:KU2204 1.7 0.3 1.0 C15 A:KU2204 2.7 0.9 1.0 C17 A:KU2204 2.7 0.6 1.0 S1 A:KU2204 3.2 0.5 1.0 C2 A:KU2204 3.3 69.6 1.0 CD1 A:ILE38 3.3 86.0 1.0 N1 A:KU2204 3.4 81.7 1.0 C3 A:KU2204 3.5 65.2 1.0 C5 A:KU2204 3.8 76.7 1.0 C1 A:KU2204 3.8 78.5 1.0 C4 A:KU2204 3.8 68.4 1.0 N2 A:KU2204 4.0 73.2 1.0 C14 A:KU2204 4.0 0.4 1.0 C18 A:KU2204 4.0 0.1 1.0 O1 A:KU2204 4.0 63.2 1.0 O5 A:KU2204 4.1 0.9 1.0 N3 A:KU2204 4.2 82.5 1.0 C11 A:KU2204 4.2 0.9 1.0 O3 A:KU2204 4.3 73.9 1.0 ND1 A:HIS41 4.3 63.4 1.0 C19 A:KU2204 4.5 0.9 1.0 O2 A:KU2204 4.6 75.1 1.0 CG A:HIS41 4.6 76.8 1.0 C10 A:KU2204 4.6 0.2 1.0 CE1 A:HIS41 4.6 63.3 1.0 C23 A:KU2204 4.6 0.1 1.0 OE1 A:GLU80 4.7 68.1 1.0 C8 A:KU2204 4.7 91.9 1.0 CG1 A:ILE38 4.7 74.4 1.0 N4 A:KU2204 4.8 0.6 1.0 C22 A:KU2204 4.9 85.1 1.0 CB A:HIS41 5.0 70.0 1.0 MN A:MN202 5.0 81.3 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