Fluorine in PDB 5wl0: Co-Crystal Structure of Influenza A H3N2 PB2 (241-741) Bound to Vx-787

The structure of Co-Crystal Structure of Influenza A H3N2 PB2 (241-741) Bound to Vx-787, PDB code: 5wl0 was solved by X.Ma, S.Shia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.00 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.413, 56.752, 82.014, 90.00, 111.23, 90.00
R / Rfree (%)	20.3 / 25.3

The binding sites of Fluorine atom in the Co-Crystal Structure of Influenza A H3N2 PB2 (241-741) Bound to Vx-787 (pdb code 5wl0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Co-Crystal Structure of Influenza A H3N2 PB2 (241-741) Bound to Vx-787, PDB code: 5wl0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Co-Crystal Structure of Influenza A H3N2 PB2 (241-741) Bound to Vx-787


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Influenza A H3N2 PB2 (241-741) Bound to Vx-787 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:59.9 occ:1.00 F31 A:21G801 0.0 59.9 1.0 C14 A:21G801 1.3 59.4 1.0 C15 A:21G801 2.4 57.1 1.0 C13 A:21G801 2.4 48.0 1.0 N17 A:21G801 2.7 48.8 1.0 O A:VAL511 3.0 43.0 1.0 CB A:PHE323 3.3 36.5 1.0 CB A:ASN510 3.3 56.7 1.0 CG A:PHE323 3.4 39.7 1.0 C A:VAL511 3.4 40.0 1.0 CD1 A:LEU512 3.5 38.2 1.0 CD2 A:PHE323 3.6 41.0 1.0 N16 A:21G801 3.6 70.6 1.0 N12 A:21G801 3.7 47.3 1.0 CA A:LEU512 3.7 34.9 1.0 N A:LEU512 3.7 42.0 1.0 N A:VAL511 3.9 48.4 1.0 C A:ASN510 3.9 56.5 1.0 C11 A:21G801 4.1 52.1 1.0 CG A:ASN510 4.1 62.4 1.0 C18 A:21G801 4.2 37.4 1.0 CD1 A:PHE323 4.2 37.5 1.0 CA A:ASN510 4.2 62.3 1.0 ND2 A:ASN510 4.3 74.2 1.0 CA A:VAL511 4.3 46.8 1.0 CG A:LEU512 4.4 47.6 1.0 O A:ASN510 4.4 44.6 1.0 CE2 A:PHE323 4.4 39.1 1.0 CB A:LEU512 4.5 34.6 1.0 O29 A:21G801 4.7 75.0 1.0 C20 A:21G801 4.7 45.7 1.0 CA A:PHE323 4.7 37.9 1.0 C A:LEU512 4.9 39.3 1.0 OD2 A:ASP506 4.9 79.3 1.0 C25 A:21G801 4.9 39.8 1.0 CE1 A:PHE323 4.9 47.3 1.0 OD1 A:ASN510 5.0 60.8 1.0

Fluorine binding site 2 out of 2 in the Co-Crystal Structure of Influenza A H3N2 PB2 (241-741) Bound to Vx-787


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of Influenza A H3N2 PB2 (241-741) Bound to Vx-787 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:43.0 occ:1.00 F32 A:21G801 0.0 43.0 1.0 C2 A:21G801 1.3 49.5 1.0 C1 A:21G801 2.3 46.3 1.0 C3 A:21G801 2.4 46.4 1.0 NE2 A:GLN406 3.1 34.5 1.0 CD A:GLN406 3.5 44.4 1.0 CE A:MET431 3.5 32.3 1.0 C6 A:21G801 3.5 51.7 1.0 N4 A:21G801 3.6 47.9 1.0 C24 A:21G801 3.9 33.9 1.0 O A:PHE404 3.9 33.2 1.0 CG A:GLN406 4.0 38.7 1.0 C5 A:21G801 4.0 58.0 1.0 CD1 A:PHE404 4.1 34.0 1.0 OE1 A:GLN406 4.1 45.0 1.0 CE1 A:PHE404 4.1 42.6 1.0 CD2 A:HIS357 4.2 38.6 1.0 SD A:MET431 4.3 44.8 1.0 C23 A:21G801 4.5 38.1 1.0 CG A:MET431 4.5 45.7 1.0 O A:ARG355 4.6 49.8 1.0 C A:PHE404 4.8 41.8 1.0 CA A:PHE404 4.8 40.3 1.0 CG A:PHE404 4.8 34.6 1.0 C25 A:21G801 4.8 39.8 1.0 C7 A:21G801 4.9 49.9 1.0 NE2 A:HIS357 4.9 45.9 1.0 CZ A:PHE404 4.9 31.9 1.0 N16 A:21G801 5.0 70.6 1.0

X.Ma, L.Xie, C.Wartchow, R.Warne, Y.Xu, A.Rivkin, D.Tully, S.Shia, K.Uehara, D.M.Baldwin, G.Muiru, W.Zhong, I.Zaror, D.E.Bussiere, V.H.J.Leonard. Structural Basis For Therapeutic Inhibition of Influenza A Polymerase PB2 Subunit. Sci Rep V. 7 9385 2017.
ISSN: ESSN 2045-2322
PubMed: 28839261
DOI: 10.1038/S41598-017-09538-X