Chlorine in PDB 5w44: Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7A (Sri-29770)

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7A (Sri-29770), PDB code: 5w44 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)	35.59 / 2.10
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.111, 74.111, 127.845, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 22.4

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

Magnesium	(Mg)	1 atom
Manganese	(Mn)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7A (Sri-29770) (pdb code 5w44). 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 7A (Sri-29770), PDB code: 5w44:
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 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 in Complex with Inhibitor 7A (Sri-29770) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:68.3 occ:1.00 CL2 A:GY6302 0.0 68.3 1.0 C39 A:GY6302 1.7 73.1 1.0 C37 A:GY6302 2.7 77.4 1.0 C41 A:GY6302 2.7 73.1 1.0 H38 A:GY6302 2.8 92.9 1.0 H20 A:GY6302 2.9 48.9 1.0 C33 A:GY6302 3.1 60.1 1.0 H19 A:GY6302 3.3 65.8 1.0 O34 A:GY6302 3.5 59.1 1.0 H31 A:GY6302 3.5 54.5 1.0 N13 A:GY6302 3.6 40.8 1.0 H54 A:GY6302 3.6 74.8 1.0 N29 A:GY6302 3.8 48.4 1.0 C53 A:GY6302 4.0 62.3 1.0 C35 A:GY6302 4.0 82.5 1.0 C42 A:GY6302 4.0 85.7 1.0 C17 A:GY6302 4.0 54.8 1.0 N02 A:GY6302 4.0 36.2 1.0 C30 A:GY6302 4.1 45.4 1.0 C52 A:GY6302 4.2 60.1 1.0 C14 A:GY6302 4.3 47.3 1.0 CB A:ALA20 4.4 32.7 1.0 C11 A:GY6302 4.4 35.4 1.0 H16 A:GY6302 4.5 56.8 1.0 C44 A:GY6302 4.5 86.1 1.0 C03 A:GY6302 4.6 34.4 1.0 H32 A:GY6302 4.6 54.5 1.0 H36 A:GY6302 4.7 99.1 1.0 C55 A:GY6302 4.8 64.6 1.0 C01 A:GY6302 4.8 38.3 1.0 H18 A:GY6302 4.9 65.8 1.0 C27 A:GY6302 4.9 43.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease 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 in Complex with Inhibitor 7A (Sri-29770) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:96.9 occ:1.00 CL A:GY6302 0.0 96.9 1.0 C42 A:GY6302 1.7 85.7 1.0 C44 A:GY6302 2.7 86.1 1.0 C41 A:GY6302 2.7 73.1 1.0 H45 A:GY6302 2.8 0.3 1.0 C33 A:GY6302 3.0 60.1 1.0 H32 A:GY6302 3.2 54.5 1.0 N29 A:GY6302 3.4 48.4 1.0 CD A:LYS34 3.6 54.9 1.0 O34 A:GY6302 3.7 59.1 1.0 C30 A:GY6302 3.8 45.4 1.0 CG A:LYS34 3.8 50.4 1.0 C35 A:GY6302 4.0 82.5 1.0 C39 A:GY6302 4.0 73.1 1.0 CE A:LYS34 4.1 58.9 1.0 H28 A:GY6302 4.2 52.4 1.0 H31 A:GY6302 4.3 54.5 1.0 H25 A:GY6302 4.3 53.2 1.0 C27 A:GY6302 4.4 43.6 1.0 O A:HOH427 4.5 64.9 1.0 C37 A:GY6302 4.5 77.4 1.0 CD1 A:ILE38 4.6 30.9 1.0 NZ A:LYS34 4.7 60.6 1.0 H36 A:GY6302 4.7 99.1 1.0 C24 A:GY6302 4.8 44.3 1.0 CG1 A:ILE38 4.8 30.9 1.0 C21 A:GY6302 4.9 44.2 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