Fluorine in PDB 6fs8: Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa)

The structure of Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa), PDB code: 6fs8 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)	59.86 / 1.80
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	59.820, 59.820, 125.890, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.5

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

Manganese

(Mn)

4 atoms

The binding sites of Fluorine atom in the Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa) (pdb code 6fs8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa), PDB code: 6fs8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:26.8 occ:1.00 F2 B:E4Z201 0.0 26.8 1.0 C23 B:E4Z201 1.3 23.8 1.0 C24 B:E4Z201 2.3 23.6 1.0 C22 B:E4Z201 2.4 24.1 1.0 F1 B:E4Z201 2.6 24.1 1.0 CB B:PHE24 3.0 24.5 1.0 CG B:GLU26 3.4 33.2 1.0 CG B:PHE24 3.5 24.2 1.0 C13 B:E4Z201 3.6 21.9 1.0 C21 B:E4Z201 3.6 23.6 1.0 SD B:MET34 3.7 28.2 1.0 CD2 B:PHE24 4.0 25.8 1.0 C12 B:E4Z201 4.1 21.6 1.0 CB B:GLU26 4.1 33.4 1.0 CD1 B:PHE24 4.2 25.8 1.0 CA B:PHE24 4.4 25.9 1.0 CD B:GLU26 4.5 35.0 1.0 CE B:MET34 4.6 27.4 1.0 O B:PHE24 4.6 29.7 1.0 OE2 B:GLU26 4.7 36.0 1.0 CA B:MET21 4.7 24.0 1.0 O B:MET21 4.7 23.6 1.0 C B:PHE24 4.8 28.3 1.0 C14 B:E4Z201 4.8 20.3 1.0 O B:THR20 4.9 21.0 1.0 CE2 B:PHE24 5.0 24.0 1.0

Fluorine binding site 2 out of 4 in the Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:24.1 occ:1.00 F1 B:E4Z201 0.0 24.1 1.0 C24 B:E4Z201 1.3 23.6 1.0 C23 B:E4Z201 2.3 23.8 1.0 C13 B:E4Z201 2.4 21.9 1.0 F2 B:E4Z201 2.6 26.8 1.0 C14 B:E4Z201 2.8 20.3 1.0 CE B:MET34 3.3 27.4 1.0 SD B:MET34 3.4 28.2 1.0 C22 B:E4Z201 3.6 24.1 1.0 C12 B:E4Z201 3.6 21.6 1.0 S3 B:E4Z201 3.9 22.1 1.0 C21 B:E4Z201 4.1 23.6 1.0 CG B:MET34 4.5 25.7 1.0 CG B:GLU26 4.7 33.2 1.0 OE2 B:GLU26 4.9 36.0 1.0 C11 B:E4Z201 4.9 19.5 1.0

Fluorine binding site 3 out of 4 in the Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:23.7 occ:1.00 F2 A:E4Z201 0.0 23.7 1.0 C23 A:E4Z201 1.3 20.5 1.0 C24 A:E4Z201 2.4 20.0 1.0 C22 A:E4Z201 2.4 19.7 1.0 F1 A:E4Z201 2.7 21.1 1.0 CB A:PHE24 3.1 20.0 1.0 OE1 A:GLU26 3.1 35.7 0.6 CG A:GLU26 3.2 18.8 0.4 C21 A:E4Z201 3.6 18.7 1.0 C13 A:E4Z201 3.7 17.7 1.0 CG A:PHE24 3.7 19.8 1.0 SD A:MET34 3.7 20.8 1.0 CB A:GLU26 3.8 20.5 0.4 CD A:GLU26 3.9 33.3 0.6 CB A:GLU26 3.9 29.7 0.6 CA A:MET21 4.1 17.8 1.0 CD1 A:PHE24 4.1 19.6 1.0 C12 A:E4Z201 4.1 17.3 1.0 CG A:GLU26 4.2 32.6 0.6 O A:MET21 4.2 18.1 1.0 CD2 A:PHE24 4.5 20.9 1.0 CA A:PHE24 4.5 20.3 1.0 O A:THR20 4.5 17.7 1.0 CE A:MET34 4.5 21.9 1.0 CG A:MET21 4.6 19.7 1.0 CD A:GLU26 4.6 17.9 0.4 C A:MET21 4.7 18.1 1.0 O A:PHE24 4.7 22.1 1.0 CB A:MET21 4.7 18.9 1.0 C A:PHE24 4.8 21.0 1.0 OE2 A:GLU26 4.8 32.2 0.6 CD1 A:ILE38 4.8 15.5 1.0 N A:MET21 4.9 17.4 1.0 N A:GLU26 4.9 25.6 0.6 C14 A:E4Z201 4.9 18.6 1.0 N A:GLU26 4.9 22.7 0.4 N A:PHE24 5.0 18.6 1.0

Fluorine binding site 4 out of 4 in the Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Influenza B/Memphis/13/03 Endonuclease with Bound Inhibitor, Baloxavir Acid (Bxa) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:21.1 occ:1.00 F1 A:E4Z201 0.0 21.1 1.0 C24 A:E4Z201 1.3 20.0 1.0 C23 A:E4Z201 2.3 20.5 1.0 C13 A:E4Z201 2.4 17.7 1.0 F2 A:E4Z201 2.7 23.7 1.0 C14 A:E4Z201 2.9 18.6 1.0 CE A:MET34 3.0 21.9 1.0 SD A:MET34 3.3 20.8 1.0 C22 A:E4Z201 3.6 19.7 1.0 C12 A:E4Z201 3.7 17.3 1.0 OE1 A:GLU26 3.9 35.7 0.6 S3 A:E4Z201 4.0 19.8 1.0 C21 A:E4Z201 4.1 18.7 1.0 CD A:GLU26 4.2 33.3 0.6 CG A:GLU26 4.2 18.8 0.4 CG A:MET34 4.4 19.4 1.0 OE2 A:GLU26 4.5 32.2 0.6 CG A:GLU26 4.8 32.6 0.6 CD A:GLU26 4.9 17.9 0.4 C11 A:E4Z201 4.9 16.3 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