Fluorine in PDB 7as1: Influenza A PB2 (F404Y Mutation) in Complex with Vx-787

Protein crystallography data

The structure of Influenza A PB2 (F404Y Mutation) in Complex with Vx-787, PDB code: 7as1 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) 34.93 / 1.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 29.5, 37.25, 38.39, 71.89, 69.8, 75.17
R / Rfree (%) 15 / 18.5

Other elements in 7as1:

The structure of Influenza A PB2 (F404Y Mutation) in Complex with Vx-787 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Influenza A PB2 (F404Y Mutation) in Complex with Vx-787 (pdb code 7as1). 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 (F404Y Mutation) in Complex with Vx-787, PDB code: 7as1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7as1

Go back to Fluorine Binding Sites List in 7as1
Fluorine binding site 1 out of 2 in the Influenza A PB2 (F404Y 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 (F404Y Mutation) in Complex with Vx-787 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:19.4
occ:0.94
F31 A:21G501 0.0 19.4 0.9
C14 A:21G501 1.4 16.5 1.0
C13 A:21G501 2.3 15.2 1.0
C15 A:21G501 2.4 14.6 1.0
N17 A:21G501 2.8 15.7 1.0
O A:HOH743 3.0 18.5 1.0
N12 A:21G501 3.6 14.4 1.0
N16 A:21G501 3.6 13.0 1.0
O A:HOH685 3.6 27.3 0.5
CG A:PHE323 3.7 16.8 1.0
CD1 A:PHE323 3.7 20.6 1.0
C11 A:21G501 4.0 13.7 1.0
CB A:PHE323 4.1 14.9 1.0
CD2 A:PHE323 4.1 17.2 1.0
CE1 A:PHE323 4.2 21.1 1.0
C18 A:21G501 4.3 15.8 1.0
CE2 A:PHE323 4.5 17.5 1.0
CZ A:PHE323 4.6 19.9 1.0

Fluorine binding site 2 out of 2 in 7as1

Go back to Fluorine Binding Sites List in 7as1
Fluorine binding site 2 out of 2 in the Influenza A PB2 (F404Y 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 (F404Y Mutation) in Complex with Vx-787 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:15.3
occ:0.99
F32 A:21G501 0.0 15.3 1.0
C2 A:21G501 1.3 14.2 1.0
C1 A:21G501 2.3 14.6 1.0
C3 A:21G501 2.4 12.9 1.0
O A:TYR404 3.3 11.0 1.0
CE A:MET431 3.3 15.0 1.0
NE2 A:GLN406 3.4 12.0 1.0
CD A:GLN406 3.6 11.8 1.0
C6 A:21G501 3.6 12.3 1.0
N4 A:21G501 3.6 12.6 1.0
CG A:GLN406 3.8 10.9 1.0
C26 A:21G501 3.8 18.0 1.0
CD1 A:TYR404 3.9 12.2 1.0
O A:HOH733 4.0 25.9 1.0
C5 A:21G501 4.0 11.5 1.0
CE1 A:TYR404 4.1 11.5 1.0
C A:TYR404 4.2 9.8 1.0
OE1 A:GLN406 4.2 12.7 1.0
CA A:TYR404 4.2 9.9 1.0
CG A:TYR404 4.2 10.7 1.0
SD A:MET431 4.3 13.3 1.0
CZ A:TYR404 4.6 12.5 1.0
CD2 A:HIS357 4.6 17.2 1.0
CG A:MET431 4.7 12.9 1.0
CD2 A:TYR404 4.7 10.7 1.0
C25 A:21G501 4.7 17.4 1.0
C27 A:21G501 4.8 17.6 1.0
CB A:TYR404 4.8 10.1 1.0
CE2 A:TYR404 4.8 11.6 1.0
C7 A:21G501 5.0 12.6 1.0

Reference:

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
Page generated: Wed Mar 3 13:32:43 2021

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