Fluorine in PDB 7as3: Influenza A PB2 (H357N Mutation) in Complex with Vx-787

The structure of Influenza A PB2 (H357N Mutation) in Complex with Vx-787, PDB code: 7as3 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)	32.42 / 1.65
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.807, 64.807, 75.634, 90, 90, 120
R / Rfree (%)	16.8 / 22

The binding sites of Fluorine atom in the Influenza A PB2 (H357N Mutation) in Complex with Vx-787 (pdb code 7as3). 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 A PB2 (H357N Mutation) in Complex with Vx-787, PDB code: 7as3:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Influenza A PB2 (H357N Mutation) 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 (H357N Mutation) in Complex with Vx-787 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:28.2 occ:0.78 F31 A:21G501 0.0 28.2 0.8 C14 A:21G501 1.3 28.7 1.0 C15 A:21G501 2.4 26.0 1.0 C13 A:21G501 2.4 30.6 1.0 N17 A:21G501 2.7 27.1 1.0 NH1 A:ARG368 3.5 40.0 1.0 N16 A:21G501 3.6 25.5 1.0 N12 A:21G501 3.6 31.7 1.0 C11 A:21G501 4.0 30.1 1.0 CZ A:ARG368 4.0 39.8 1.0 C18 A:21G501 4.2 25.8 1.0 NH2 A:ARG368 4.6 39.2 1.0 NE A:ARG368 4.6 39.3 1.0 C20 A:21G501 4.8 26.9 1.0

Fluorine binding site 2 out of 4 in the Influenza A PB2 (H357N Mutation) 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 (H357N Mutation) in Complex with Vx-787 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:29.7 occ:0.98 F32 A:21G501 0.0 29.7 1.0 C2 A:21G501 1.3 29.2 1.0 C1 A:21G501 2.3 25.0 1.0 C3 A:21G501 2.4 28.9 1.0 O A:GLY367 3.1 21.4 1.0 CG1 A:VAL366 3.2 21.5 1.0 C6 A:21G501 3.6 26.6 1.0 N4 A:21G501 3.6 27.0 1.0 C24 A:21G501 3.7 25.5 1.0 C A:GLY367 3.9 22.2 1.0 C5 A:21G501 4.0 25.7 1.0 O A:HOH729 4.1 29.2 1.0 CA A:ARG368 4.4 26.4 1.0 N A:ARG368 4.5 24.2 1.0 C25 A:21G501 4.6 25.6 1.0 N A:GLY367 4.7 20.5 1.0 CB A:VAL366 4.7 19.9 1.0 C23 A:21G501 4.8 25.7 1.0 CA A:GLY367 4.8 21.0 1.0 C A:ARG368 4.9 25.1 1.0 O A:ARG368 4.9 26.8 1.0 C7 A:21G501 4.9 27.1 1.0

Fluorine binding site 3 out of 4 in the Influenza A PB2 (H357N Mutation) 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 3 of Influenza A PB2 (H357N Mutation) in Complex with Vx-787 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:29.3 occ:1.00 F31 A:21G502 0.0 29.3 1.0 C14 A:21G502 1.4 25.7 1.0 C13 A:21G502 2.4 24.0 1.0 C15 A:21G502 2.4 24.1 1.0 N17 A:21G502 2.7 25.2 1.0 O A:HOH720 3.1 30.3 1.0 CG A:PHE323 3.5 22.8 1.0 N16 A:21G502 3.6 22.6 1.0 N12 A:21G502 3.6 25.4 1.0 CB A:PHE323 3.6 22.5 1.0 CD1 A:PHE323 3.7 24.7 1.0 O A:HOH702 3.8 52.8 1.0 CD2 A:PHE323 3.8 21.8 1.0 C11 A:21G502 4.1 23.1 1.0 C18 A:21G502 4.2 25.1 1.0 CE1 A:PHE323 4.3 24.9 1.0 CE2 A:PHE323 4.4 23.0 1.0 CZ A:PHE323 4.6 23.3 1.0 C25 A:21G502 4.9 24.7 1.0 C20 A:21G502 4.9 28.3 1.0

Fluorine binding site 4 out of 4 in the Influenza A PB2 (H357N Mutation) 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 4 of Influenza A PB2 (H357N Mutation) in Complex with Vx-787 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:22.4 occ:0.91 F32 A:21G502 0.0 22.4 0.9 C2 A:21G502 1.4 23.0 1.0 C1 A:21G502 2.3 20.9 1.0 C3 A:21G502 2.4 20.0 1.0 CE A:MET431 3.2 23.1 1.0 O A:PHE404 3.3 19.6 1.0 NE2 A:GLN406 3.3 22.0 1.0 CD A:GLN406 3.5 23.0 1.0 C6 A:21G502 3.6 19.1 1.0 N4 A:21G502 3.6 19.2 1.0 CG A:GLN406 3.7 19.3 1.0 CD1 A:PHE404 3.9 18.7 1.0 C24 A:21G502 4.0 23.8 1.0 C5 A:21G502 4.0 20.5 1.0 CE1 A:PHE404 4.1 20.1 1.0 C A:PHE404 4.1 17.4 1.0 OD1 A:ASN357 4.1 24.0 1.0 CA A:PHE404 4.2 16.8 1.0 SD A:MET431 4.2 23.0 1.0 OE1 A:GLN406 4.2 21.7 1.0 CG A:PHE404 4.3 19.2 1.0 O A:HOH652 4.5 49.3 1.0 CG A:MET431 4.6 23.7 1.0 CZ A:PHE404 4.7 20.1 1.0 C23 A:21G502 4.8 25.6 1.0 CB A:PHE404 4.9 17.1 1.0 CD2 A:PHE404 4.9 17.6 1.0 C25 A:21G502 4.9 24.7 1.0 C7 A:21G502 5.0 20.8 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