Fluorine in PDB 5f79: Influenza PB2 Bound to An Azaindole Inhibitor

The structure of Influenza PB2 Bound to An Azaindole Inhibitor, PDB code: 5f79 was solved by M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.40
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	80.970, 80.970, 54.620, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 20.3

The binding sites of Fluorine atom in the Influenza PB2 Bound to An Azaindole Inhibitor (pdb code 5f79). 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 PB2 Bound to An Azaindole Inhibitor, PDB code: 5f79:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Influenza PB2 Bound to An Azaindole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Influenza PB2 Bound to An Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:87.5 occ:1.00 F1 A:4V74000 0.0 87.5 1.0 C1 A:4V74000 1.4 87.6 1.0 C A:4V74000 2.4 86.8 1.0 C2 A:4V74000 2.5 86.2 1.0 CE A:MET131 3.5 56.1 1.0 NE2 A:GLN106 3.6 46.5 1.0 C4 A:4V74000 3.6 85.5 1.0 O A:PHE104 3.7 45.0 1.0 N A:4V74000 3.7 85.0 1.0 CD1 A:PHE104 3.7 45.2 1.0 CE1 A:PHE104 3.9 46.7 1.0 CD A:GLN106 4.0 55.8 1.0 C3 A:4V74000 4.1 83.9 1.0 CD2 A:HIS57 4.3 59.2 1.0 CG A:GLN106 4.3 39.5 1.0 OE1 A:GLN106 4.4 49.1 1.0 CG A:PHE104 4.5 43.4 1.0 C A:PHE104 4.5 44.0 1.0 CA A:PHE104 4.5 39.9 1.0 SD A:MET131 4.6 60.9 1.0 CZ A:PHE104 4.7 45.9 1.0 O A:ARG55 4.7 43.4 1.0 NE2 A:HIS57 4.8 60.7 1.0 CG A:MET131 4.8 59.3 1.0 C5 A:4V74000 5.0 86.6 1.0

Fluorine binding site 2 out of 2 in the Influenza PB2 Bound to An Azaindole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Influenza PB2 Bound to An Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:0.9 occ:1.00 F A:4V74000 0.0 0.9 1.0 C10 A:4V74000 1.4 0.2 1.0 C9 A:4V74000 2.4 100.0 1.0 C11 A:4V74000 2.4 0.4 1.0 N4 A:4V74000 2.8 0.2 1.0 CB A:PHE23 3.5 63.7 1.0 N3 A:4V74000 3.6 97.2 1.0 N2 A:4V74000 3.6 96.6 1.0 CG A:PHE23 3.8 59.9 1.0 C8 A:4V74000 4.0 93.3 1.0 CD2 A:PHE23 4.0 61.2 1.0 C12 A:4V74000 4.2 0.7 1.0 CD1 A:PHE23 4.5 56.0 1.0 C17 A:4V74000 4.7 0.8 1.0 CA A:PHE23 4.9 65.4 1.0 CE2 A:PHE23 5.0 61.3 1.0

U.K.Bandarage, M.P.Clark, E.Perola, H.Gao, M.D.Jacobs, A.Tsai, J.Gillespie, J.M.Kennedy, F.Maltais, M.W.Ledeboer, I.Davies, W.Gu, R.A.Byrn, K.Nti Addae, H.Bennett, J.R.Leeman, S.M.Jones, C.O'brien, C.Memmott, Y.Bennani, P.S.Charifson. Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues As Potential Antiviral Agents For the Treatment of Influenza. Acs Med Chem Lett V. 8 261 2017.
ISSN: ISSN 1948-5875
PubMed: 28197323
DOI: 10.1021/ACSMEDCHEMLETT.6B00487