Chlorine in PDB 6fs9: Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa)

The structure of Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa), PDB code: 6fs9 was solved by S.Cusack, V.Speranzini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.80 / 2.28
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	63.710, 63.710, 125.410, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 23.5

The structure of Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa) also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Manganese	(Mn)	2 atoms

The binding sites of Chlorine atom in the Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa) (pdb code 6fs9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa), PDB code: 6fs9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:35.9 occ:1.00 NH2 A:ARG85 3.1 48.2 1.0 N A:LEU107 3.3 43.9 1.0 CD2 A:TYR106 3.7 51.6 1.0 CA A:TYR106 3.9 48.9 1.0 CB A:LEU107 4.0 45.7 1.0 CB A:TYR106 4.0 46.9 1.0 C A:TYR106 4.1 46.7 1.0 CA A:LEU107 4.2 41.0 1.0 CZ A:ARG85 4.2 46.4 1.0 O A:LEU107 4.2 50.7 1.0 C9 A:E4Z203 4.3 49.0 1.0 CG A:TYR106 4.3 47.5 1.0 NH1 A:ARG85 4.4 49.1 1.0 C A:LEU107 4.7 40.1 1.0 CE2 A:TYR106 4.7 53.0 1.0

Chlorine binding site 2 out of 2 in the Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Influenza B/Memphis/13/03 Endonuclease with I38T Mutation with Bound Inhibitor, Baloxavir Acid (Bxa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:49.8 occ:1.00 OH A:TYR106 3.2 55.4 1.0 NZ A:LYS138 3.4 81.1 1.0 CE A:LYS138 3.5 74.4 1.0 CE2 A:TYR106 3.7 53.0 1.0 CD A:LYS138 3.9 68.7 1.0 CZ A:TYR106 3.9 50.1 1.0 CG A:LYS138 4.3 72.1 1.0 CD2 A:TYR106 5.0 51.6 1.0

S.Omoto, V.Speranzini, T.Hashimoto, T.Noshi, H.Yamaguchi, M.Kawai, K.Kawaguchi, T.Uehara, T.Shishido, A.Naito, S.Cusack. Characterization of Influenza Virus Variants Induced By Treatment with the Endonuclease Inhibitor Baloxavir Marboxil. Sci Rep V. 8 9633 2018.
ISSN: ESSN 2045-2322
PubMed: 29941893
DOI: 10.1038/S41598-018-27890-4