Fluorine in PDB 7as0: Influenza A PB2 in Complex with Vx-787

The structure of Influenza A PB2 in Complex with Vx-787, PDB code: 7as0 was solved by K.Radilova, J.Brynda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.64 / 1.55
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	29.3, 36.95, 38.34, 71.12, 75.62, 76.26
R / Rfree (%)	18.3 / 22

The structure of Influenza A PB2 in Complex with Vx-787 also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Fluorine atom in the Influenza A PB2 in Complex with Vx-787 (pdb code 7as0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Influenza A PB2 in Complex with Vx-787, PDB code: 7as0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Influenza A PB2 in Complex with Vx-787


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Influenza A PB2 in Complex with Vx-787 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:19.5 occ:1.00 F31 A:21G501 0.0 19.5 1.0 C14 A:21G501 1.4 16.2 1.0 C15 A:21G501 2.3 14.6 1.0 C13 A:21G501 2.4 16.9 1.0 N17 A:21G501 2.7 14.7 1.0 O A:HOH727 3.0 31.8 1.0 N16 A:21G501 3.5 12.2 1.0 N12 A:21G501 3.7 14.9 1.0 CD1 A:PHE323 3.9 15.7 1.0 CG A:PHE323 3.9 13.4 1.0 C11 A:21G501 4.0 12.3 1.0 C18 A:21G501 4.1 15.7 1.0 CB A:PHE323 4.2 14.2 1.0 CE1 A:PHE323 4.4 15.7 1.0 CD2 A:PHE323 4.5 12.6 1.0 C20 A:21G501 4.8 17.1 1.0 C25 A:21G501 4.9 16.2 1.0 CZ A:PHE323 4.9 15.3 1.0

Fluorine binding site 2 out of 2 in the Influenza A PB2 in Complex with Vx-787


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Influenza A PB2 in Complex with Vx-787 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:12.1 occ:1.00 F32 A:21G501 0.0 12.1 1.0 C2 A:21G501 1.3 10.9 1.0 C1 A:21G501 2.4 11.4 1.0 C3 A:21G501 2.4 11.1 1.0 CE A:MET431 3.4 12.3 1.0 O A:PHE404 3.4 9.1 1.0 NE2 A:GLN406 3.4 9.9 1.0 C6 A:21G501 3.6 10.3 1.0 CD A:GLN406 3.6 9.4 1.0 N4 A:21G501 3.6 9.5 1.0 C26 A:21G501 3.7 16.8 1.0 CD1 A:PHE404 3.8 9.1 1.0 CG A:GLN406 3.8 8.7 1.0 CE1 A:PHE404 3.9 9.1 1.0 O A:HOH654 3.9 22.1 1.0 C5 A:21G501 4.0 9.2 1.0 OE1 A:GLN406 4.2 9.6 1.0 C A:PHE404 4.2 8.5 1.0 CA A:PHE404 4.3 8.5 1.0 CG A:PHE404 4.3 8.8 1.0 SD A:MET431 4.3 11.5 1.0 CD2 A:HIS357 4.5 14.6 1.0 CZ A:PHE404 4.5 8.7 1.0 CG A:MET431 4.6 9.6 1.0 C25 A:21G501 4.6 16.2 1.0 C27 A:21G501 4.7 16.4 1.0 CD2 A:PHE404 4.8 7.8 1.0 CB A:PHE404 4.9 9.1 1.0 C7 A:21G501 4.9 10.8 1.0 CE2 A:PHE404 4.9 8.9 1.0

J.Gregor, K.Radilova, J.Brynda, J.Fanfrlik, J.Konvalinka, M.Kozisek. Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (Vx-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase Molecules 2021.
ISSN: ESSN 1420-3049
DOI: 10.3390/MOLECULES26041007