Fluorine in PDB 5jur: PB2 Bound to An Azaindole Inhibitor

The structure of PB2 Bound to An Azaindole Inhibitor, PDB code: 5jur 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)	29.53 / 2.93
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	81.180, 81.180, 54.430, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 19.8

The binding sites of Fluorine atom in the PB2 Bound to An Azaindole Inhibitor (pdb code 5jur). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PB2 Bound to An Azaindole Inhibitor, PDB code: 5jur:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the 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 PB2 Bound to An Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:69.3 occ:1.00 F2 A:6NS4000 0.0 69.3 1.0 C9 A:6NS4000 1.4 64.2 1.0 C10 A:6NS4000 2.4 63.8 1.0 C8 A:6NS4000 2.4 59.3 1.0 N1 A:6NS4000 3.0 55.3 1.0 CB A:PHE23 3.5 67.8 1.0 CG A:PHE23 3.6 65.8 1.0 N2 A:6NS4000 3.6 60.4 1.0 N3 A:6NS4000 3.6 57.5 1.0 CD2 A:PHE23 3.9 63.9 1.0 C11 A:6NS4000 4.0 55.2 1.0 CD1 A:PHE23 4.2 68.6 1.0 O2 A:6NS4000 4.3 65.3 1.0 C5 A:6NS4000 4.4 54.2 1.0 CE2 A:PHE23 4.7 63.9 1.0 CE1 A:PHE23 5.0 67.2 1.0 CA A:PHE23 5.0 68.1 1.0 C7 A:6NS4000 5.0 60.8 1.0

Fluorine binding site 2 out of 2 in the 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 PB2 Bound to An Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:53.5 occ:1.00 F1 A:6NS4000 0.0 53.5 1.0 C17 A:6NS4000 1.4 49.7 1.0 C16 A:6NS4000 2.3 47.5 1.0 C18 A:6NS4000 2.4 48.8 1.0 NE2 A:GLN106 3.2 53.2 1.0 O A:PHE104 3.4 43.5 1.0 CD A:GLN106 3.4 54.6 1.0 C15 A:6NS4000 3.6 50.0 1.0 N5 A:6NS4000 3.7 50.3 1.0 O A:HOH4102 3.7 51.4 1.0 CG A:GLN106 3.8 44.2 1.0 OE1 A:GLN106 3.9 45.7 1.0 CD1 A:PHE104 3.9 54.4 1.0 CE1 A:PHE104 4.0 56.0 1.0 CD2 A:HIS57 4.0 56.9 1.0 C14 A:6NS4000 4.1 53.0 1.0 CE A:MET131 4.3 52.4 1.0 C A:PHE104 4.4 45.0 1.0 CG A:PHE104 4.5 50.8 1.0 CA A:PHE104 4.5 44.1 1.0 SD A:MET131 4.5 57.3 1.0 CZ A:PHE104 4.5 55.4 1.0 NE2 A:HIS57 4.5 57.9 1.0 C4 A:6NS4000 4.7 45.5 1.0 CG A:HIS57 4.8 57.1 1.0 CG A:MET131 4.8 56.6 1.0 C5 A:6NS4000 4.9 54.2 1.0 C12 A:6NS4000 4.9 51.2 1.0 CD2 A:PHE104 5.0 53.9 1.0 CE2 A:PHE104 5.0 57.8 1.0

L.J.Farmer, M.P.Clark, M.J.Boyd, E.Perola, S.M.Jones, A.Tsai, M.D.Jacobs, U.K.Bandarage, M.W.Ledeboer, T.Wang, H.Deng, B.Ledford, W.Gu, J.P.Duffy, R.S.Bethiel, D.Shannon, R.A.Byrn, J.R.Leeman, R.Rijnbrand, H.B.Bennett, C.O'brien, C.Memmott, K.Nti-Addae, Y.L.Bennani, P.S.Charifson. Discovery of Novel, Orally Bioavailable Beta-Amino Acid Azaindole Inhibitors of Influenza PB2. Acs Med Chem Lett V. 8 256 2017.
ISSN: ISSN 1948-5875
PubMed: 28197322
DOI: 10.1021/ACSMEDCHEMLETT.6B00486