Bromine 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:

Fluorine

(F)

2 atoms

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where determined in the Influenza A PB2 in Complex with Vx-787, PDB code: 7as0:
Jump to Bromine binding site number: 1; 2;

Bromine 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 Bromine with other atoms in the Br 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:Br502 b:17.6 occ:1.00 CE A:MET473 3.9 14.7 1.0 CD1 A:ILE451 4.0 13.4 1.0 CG A:MET473 4.5 12.0 1.0 SD A:MET473 4.6 15.2 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br503 b:17.6 occ:0.60 O A:HOH609 2.5 34.4 1.0 O A:HOH654 3.4 22.1 1.0 N A:ARG355 3.5 15.3 1.0 CG A:PRO430 3.5 14.4 1.0 CG A:MET431 3.7 9.6 1.0 O A:HOH651 3.8 21.1 0.5 CD A:PRO430 3.9 12.8 1.0 CA A:ILE354 4.0 16.6 0.5 CA A:ILE354 4.0 16.8 0.5 CB A:ARG355 4.1 15.1 0.5 O29 A:21G501 4.2 24.8 1.0 NE A:ARG355 4.3 19.4 0.5 C A:ILE354 4.3 16.0 1.0 O30 A:21G501 4.3 22.5 1.0 CG2 A:ILE354 4.4 18.7 0.5 N A:MET431 4.4 9.7 1.0 ND2 A:ASN429 4.4 15.3 1.0 CA A:ARG355 4.4 14.3 1.0 CB A:ILE354 4.4 17.8 0.5 OD1 A:ASN429 4.4 15.6 1.0 O A:HOH768 4.5 30.4 1.0 CB A:ILE354 4.6 18.2 0.5 CB A:PRO430 4.6 12.3 1.0 CB A:MET431 4.6 9.1 1.0 O A:LYS353 4.6 17.0 1.0 NH2 A:ARG355 4.6 22.9 0.5 C28 A:21G501 4.6 20.9 1.0 CG2 A:ILE354 4.6 18.8 0.5 CG1 A:ILE354 4.7 19.8 0.5 N A:PRO430 4.7 11.6 1.0 O A:ARG355 4.7 13.0 1.0 CG A:ASN429 4.7 14.7 1.0 CG A:ARG355 4.7 16.9 0.5 CZ A:ARG355 4.9 21.8 0.5

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