Fluorine in PDB 5buh: Influenza PB2 Bound to A Hydroxymethyl Azaindole Inhibitor

The structure of Influenza PB2 Bound to A Hydroxymethyl Azaindole Inhibitor, PDB code: 5buh 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)	26.78 / 2.55
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	81.801, 81.801, 55.598, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 19.8

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

Fluorine binding site 1 out of 2 in the Influenza PB2 Bound to A Hydroxymethyl 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 A Hydroxymethyl Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:41.4 occ:1.00 F1 A:4V7201 0.0 41.4 1.0 C1 A:4V7201 1.4 40.5 1.0 C A:4V7201 2.3 41.5 1.0 C2 A:4V7201 2.4 41.7 1.0 H3 A:4V7201 2.6 41.5 1.0 H4 A:4V7201 2.7 41.7 1.0 H13 A:4V7201 3.2 65.0 1.0 CE A:MET131 3.2 50.2 1.0 O A:PHE104 3.5 42.6 1.0 NE2 A:GLN106 3.6 43.2 1.0 C4 A:4V7201 3.6 44.2 1.0 N A:4V7201 3.7 42.6 1.0 CD1 A:PHE104 3.8 39.7 1.0 CD A:GLN106 3.8 50.1 1.0 CE1 A:PHE104 4.0 41.7 1.0 C3 A:4V7201 4.0 43.7 1.0 CG A:GLN106 4.1 35.6 1.0 C14 A:4V7201 4.1 64.9 1.0 H12 A:4V7201 4.2 64.7 1.0 CD2 A:HIS57 4.2 45.6 1.0 H10 A:4V7201 4.3 63.7 1.0 OE1 A:GLN106 4.3 44.3 1.0 SD A:MET131 4.4 54.3 1.0 C A:PHE104 4.4 40.2 1.0 CG A:PHE104 4.4 37.5 1.0 H1 A:4V7201 4.4 64.1 1.0 CA A:PHE104 4.5 34.3 1.0 CZ A:PHE104 4.7 41.3 1.0 C13 A:4V7201 4.7 63.8 1.0 NE2 A:HIS57 4.7 47.3 1.0 CG A:MET131 5.0 51.0 1.0 C5 A:4V7201 5.0 46.7 1.0 H2 A:4V7201 5.0 72.6 1.0 CB A:PHE104 5.0 35.4 1.0

Fluorine binding site 2 out of 2 in the Influenza PB2 Bound to A Hydroxymethyl 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 A Hydroxymethyl Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:60.9 occ:1.00 F A:4V7201 0.0 60.9 1.0 C10 A:4V7201 1.4 52.5 1.0 C9 A:4V7201 2.3 47.0 1.0 C11 A:4V7201 2.4 51.9 1.0 H9 A:4V7201 2.5 58.9 1.0 H8 A:4V7201 2.6 46.6 1.0 N4 A:4V7201 2.8 58.8 1.0 CB A:PHE23 3.4 58.3 1.0 CG A:PHE23 3.5 55.2 1.0 N2 A:4V7201 3.6 46.8 1.0 N3 A:4V7201 3.6 45.5 1.0 CD2 A:PHE23 3.8 51.1 1.0 C8 A:4V7201 4.0 46.3 1.0 CD1 A:PHE23 4.2 58.3 1.0 C12 A:4V7201 4.3 64.0 1.0 CE2 A:PHE23 4.7 51.4 1.0 H1 A:4V7201 4.8 64.1 1.0 H17 A:4V7201 4.8 68.3 1.0 H11 A:4V7201 4.8 63.9 1.0 CA A:PHE23 4.9 58.4 1.0 H16 A:4V7201 4.9 67.8 1.0 C17 A:4V7201 5.0 68.1 1.0 CE1 A:PHE23 5.0 56.3 1.0 H10 A:4V7201 5.0 63.7 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