Fluorine in PDB 4p1u: Influenza A (Flu) Virus Polymerase Basic Protein 2 (PB2) Bound to VX787, An Azaindole Inhibitor

The structure of Influenza A (Flu) Virus Polymerase Basic Protein 2 (PB2) Bound to VX787, An Azaindole Inhibitor, PDB code: 4p1u 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)	25.38 / 2.52
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	81.174, 81.174, 54.427, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 24.3

The binding sites of Fluorine atom in the Influenza A (Flu) Virus Polymerase Basic Protein 2 (PB2) Bound to VX787, An Azaindole Inhibitor (pdb code 4p1u). 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 (Flu) Virus Polymerase Basic Protein 2 (PB2) Bound to VX787, An Azaindole Inhibitor, PDB code: 4p1u:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Influenza A (Flu) Virus Polymerase Basic Protein 2 (PB2) Bound to VX787, 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 A (Flu) Virus Polymerase Basic Protein 2 (PB2) Bound to VX787, An Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:45.6 occ:1.00 F31 A:21G4000 0.0 45.6 1.0 C14 A:21G4000 1.4 38.8 1.0 C15 A:21G4000 2.4 39.0 1.0 C13 A:21G4000 2.4 33.6 1.0 N17 A:21G4000 2.7 39.1 1.0 N16 A:21G4000 3.6 38.0 1.0 N12 A:21G4000 3.6 34.0 1.0 CB A:PHE23 3.7 50.9 1.0 CG A:PHE23 3.8 49.3 1.0 CD1 A:PHE23 4.0 52.1 1.0 C11 A:21G4000 4.1 33.9 1.0 C18 A:21G4000 4.2 38.8 1.0 CD2 A:PHE23 4.3 47.4 1.0 CE1 A:PHE23 4.8 51.7 1.0 C20 A:21G4000 4.8 41.9 1.0 C25 A:21G4000 4.9 35.8 1.0 C26 A:21G4000 5.0 32.5 1.0 O A:HOH4141 5.0 57.4 1.0

Fluorine binding site 2 out of 2 in the Influenza A (Flu) Virus Polymerase Basic Protein 2 (PB2) Bound to VX787, 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 A (Flu) Virus Polymerase Basic Protein 2 (PB2) Bound to VX787, An Azaindole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:37.0 occ:1.00 F32 A:21G4000 0.0 37.0 1.0 C2 A:21G4000 1.3 33.4 1.0 C1 A:21G4000 2.3 33.8 1.0 C3 A:21G4000 2.4 30.5 1.0 NE2 A:GLN106 3.1 39.2 1.0 CE A:MET131 3.2 44.6 1.0 O A:HOH4146 3.5 52.0 1.0 O A:PHE104 3.5 36.0 1.0 N4 A:21G4000 3.6 32.9 1.0 C6 A:21G4000 3.6 32.1 1.0 CD A:GLN106 3.6 44.5 1.0 CD1 A:PHE104 3.9 38.1 1.0 CG A:GLN106 4.0 28.6 1.0 C24 A:21G4000 4.0 38.0 1.0 CE1 A:PHE104 4.0 40.6 1.0 C5 A:21G4000 4.1 33.3 1.0 SD A:MET131 4.2 49.6 1.0 OE1 A:GLN106 4.3 37.7 1.0 CD2 A:HIS57 4.3 43.5 1.0 C A:PHE104 4.4 35.0 1.0 CG A:PHE104 4.5 35.4 1.0 CA A:PHE104 4.5 31.0 1.0 CZ A:PHE104 4.7 41.6 1.0 CG A:MET131 4.7 47.6 1.0 C25 A:21G4000 4.8 35.8 1.0 C23 A:21G4000 4.8 37.4 1.0 C18 A:21G4000 4.9 38.8 1.0 NE2 A:HIS57 4.9 44.3 1.0 O A:ARG55 4.9 39.5 1.0 C7 A:21G4000 5.0 31.9 1.0

M.P.Clark, M.W.Ledeboer, I.Davies, R.A.Byrn, S.M.Jones, E.Perola, A.Tsai, M.Jacobs, K.Nti-Addae, U.K.Bandarage, M.J.Boyd, R.S.Bethiel, J.J.Court, H.Deng, J.P.Duffy, W.A.Dorsch, L.J.Farmer, H.Gao, W.Gu, K.Jackson, D.H.Jacobs, J.M.Kennedy, B.Ledford, J.Liang, F.Maltais, M.Murcko, T.Wang, M.W.Wannamaker, H.B.Bennett, J.R.Leeman, C.Mcneil, W.P.Taylor, C.Memmott, M.Jiang, R.Rijnbrand, C.Bral, U.Germann, A.Nezami, Y.Zhang, F.G.Salituro, Y.L.Bennani, P.S.Charifson. Discovery of A Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (Vx-787) of Influenza PB2. J.Med.Chem. V. 57 6668 2014.
ISSN: ISSN 0022-2623
PubMed: 25019388
DOI: 10.1021/JM5007275