Chlorine in PDB 5wef: Crystal Structure of the Influenza Virus Pa Endonuclease (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770)

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770), PDB code: 5wef 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)	35.48 / 2.00
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.878, 73.878, 127.282, 90.00, 90.00, 120.00
R / Rfree (%)	19.4 / 22.7

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770) also contains other interesting chemical elements:

Manganese	(Mn)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Influenza Virus Pa Endonuclease (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770) (pdb code 5wef). 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 (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770), PDB code: 5wef:
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 (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770)


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 (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:88.5 occ:1.00 CL2 A:GY6303 0.0 88.5 1.0 C39 A:GY6303 1.7 91.1 1.0 C37 A:GY6303 2.7 91.6 1.0 C41 A:GY6303 2.7 92.8 1.0 C33 A:GY6303 3.2 77.6 1.0 O34 A:GY6303 3.4 74.5 1.0 N13 A:GY6303 3.6 54.4 1.0 O A:HOH453 3.6 82.4 1.0 C17 A:GY6303 4.0 71.5 1.0 C35 A:GY6303 4.0 93.6 1.0 N29 A:GY6303 4.0 65.1 1.0 C42 A:GY6303 4.0 0.6 1.0 C50 A:GY6303 4.0 79.5 1.0 N02 A:GY6303 4.1 56.9 1.0 C14 A:GY6303 4.2 62.7 1.0 CB A:ALA20 4.2 39.8 1.0 C52 A:GY6303 4.3 77.1 1.0 C11 A:GY6303 4.4 49.8 1.0 C30 A:GY6303 4.5 64.8 1.0 C44 A:GY6303 4.5 99.3 1.0 C03 A:GY6303 4.7 51.6 1.0 C48 A:GY6303 4.9 82.3 1.0 C01 A:GY6303 5.0 60.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770)


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 (F105S Mutant) in Complex with Inhibitor 7A (Sri-29770) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:0.7 occ:1.00 CL A:GY6303 0.0 0.7 1.0 C42 A:GY6303 1.7 0.6 1.0 C44 A:GY6303 2.7 99.3 1.0 C41 A:GY6303 2.7 92.8 1.0 C33 A:GY6303 3.0 77.6 1.0 N29 A:GY6303 3.3 65.1 1.0 C30 A:GY6303 3.5 64.8 1.0 O34 A:GY6303 3.8 74.5 1.0 CD A:LYS34 3.9 62.7 1.0 C35 A:GY6303 4.0 93.6 1.0 C39 A:GY6303 4.0 91.1 1.0 CG A:LYS34 4.1 61.9 1.0 C27 A:GY6303 4.3 65.3 1.0 C37 A:GY6303 4.5 91.6 1.0 CD1 A:ILE38 4.6 43.1 1.0 CE A:LYS34 4.7 66.1 1.0 C24 A:GY6303 4.7 67.1 1.0 C21 A:GY6303 4.8 63.9 1.0 NZ A:LYS34 4.8 66.9 1.0 CG1 A:ILE38 4.8 42.2 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