Fluorine in PDB 3w09: Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor

All present enzymatic activity of Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor:
3.2.1.18;

The structure of Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor, PDB code: 3w09 was solved by V.A.Streltsov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.66 / 2.00
Space group	I 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	180.836, 180.836, 180.836, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 18.9

The structure of Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor (pdb code 3w09). 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 Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor, PDB code: 3w09:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F520 b:33.1 occ:0.30 F1 A:ZGE520 0.0 33.1 0.3 F1 A:ZGE520 0.5 40.5 0.7 C3 A:ZGE520 1.4 33.0 0.7 C3 A:ZGE520 1.4 31.9 0.3 C4 A:ZGE520 2.2 28.1 0.7 C4 A:ZGE520 2.4 29.6 0.3 C2 A:ZGE520 2.4 30.5 0.3 C2 A:ZGE520 2.5 29.2 0.7 OE2 A:GLU119 2.7 27.8 1.0 N4 A:ZGE520 2.8 30.6 0.7 OH A:TYR406 2.8 30.1 1.0 N4 A:ZGE520 2.8 31.0 0.3 CZ A:TYR406 3.0 27.4 1.0 O1A A:ZGE520 3.1 33.1 0.3 C1 A:ZGE520 3.1 31.2 0.3 CE2 A:TYR406 3.2 28.4 1.0 O1B A:ZGE520 3.2 23.0 0.7 C1 A:ZGE520 3.2 27.2 0.7 NH2 A:ARG118 3.2 27.3 1.0 CG A:GLU119 3.3 27.8 1.0 NH1 A:ARG118 3.4 29.7 1.0 CD A:GLU119 3.4 28.2 1.0 CZ A:ARG118 3.6 29.1 1.0 C5 A:ZGE520 3.6 29.0 0.7 O6 A:ZGE520 3.6 31.3 0.3 O6 A:ZGE520 3.6 26.3 0.7 C12 A:ZGE520 3.7 31.2 0.7 C5 A:ZGE520 3.7 31.1 0.3 C12 A:ZGE520 3.8 30.9 0.3 CE1 A:TYR406 3.9 30.2 1.0 OD2 A:ASP151 3.9 35.2 1.0 C6 A:ZGE520 4.0 28.9 0.7 CD2 A:TYR406 4.1 28.9 1.0 N6 A:ZGE520 4.1 27.1 0.7 C6 A:ZGE520 4.2 30.3 0.3 O1B A:ZGE520 4.3 31.4 0.3 O1A A:ZGE520 4.4 27.9 0.7 N6 A:ZGE520 4.4 29.0 0.3 O A:HOH830 4.5 29.9 1.0 NE A:ARG118 4.6 28.9 1.0 OE1 A:GLU119 4.6 31.3 1.0 N5 A:ZGE520 4.6 31.2 0.7 N7 A:ZGE520 4.6 27.6 0.7 N7 A:ZGE520 4.7 29.0 0.3 OE2 A:GLU277 4.7 60.0 1.0 CD1 A:TYR406 4.7 29.5 1.0 CB A:GLU119 4.8 26.5 1.0 N5 A:ZGE520 4.8 31.2 0.3 CG A:TYR406 4.9 28.7 1.0 CG A:ASP151 4.9 39.0 1.0

Fluorine binding site 2 out of 2 in the Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Influenza Virus Neuraminidase Subtype N9 (Tern) Complexed with 2,3-Dif Guanidino-NEU5AC2EN Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F520 b:40.5 occ:0.70 F1 A:ZGE520 0.0 40.5 0.7 F1 A:ZGE520 0.5 33.1 0.3 C3 A:ZGE520 1.3 33.0 0.7 C3 A:ZGE520 1.5 31.9 0.3 C2 A:ZGE520 2.3 29.2 0.7 C2 A:ZGE520 2.4 30.5 0.3 C4 A:ZGE520 2.5 28.1 0.7 O1A A:ZGE520 2.7 33.1 0.3 C4 A:ZGE520 2.7 29.6 0.3 O1B A:ZGE520 2.7 23.0 0.7 OE2 A:GLU119 2.7 27.8 1.0 C1 A:ZGE520 2.9 27.2 0.7 C1 A:ZGE520 2.9 31.2 0.3 OH A:TYR406 2.9 30.1 1.0 NH1 A:ARG118 2.9 29.7 1.0 NH2 A:ARG118 2.9 27.3 1.0 N4 A:ZGE520 3.0 30.6 0.7 N4 A:ZGE520 3.1 31.0 0.3 CZ A:TYR406 3.1 27.4 1.0 CZ A:ARG118 3.2 29.1 1.0 CE2 A:TYR406 3.4 28.4 1.0 O6 A:ZGE520 3.6 26.3 0.7 CD A:GLU119 3.6 28.2 1.0 CG A:GLU119 3.7 27.8 1.0 O6 A:ZGE520 3.7 31.3 0.3 OD2 A:ASP151 3.8 35.2 1.0 C5 A:ZGE520 3.8 29.0 0.7 CE1 A:TYR406 3.9 30.2 1.0 C5 A:ZGE520 3.9 31.1 0.3 C12 A:ZGE520 4.0 31.2 0.7 O1A A:ZGE520 4.1 27.9 0.7 O1B A:ZGE520 4.1 31.4 0.3 C6 A:ZGE520 4.1 28.9 0.7 C12 A:ZGE520 4.2 30.9 0.3 NE A:ARG118 4.3 28.9 1.0 CD2 A:TYR406 4.3 28.9 1.0 C6 A:ZGE520 4.4 30.3 0.3 O A:HOH830 4.4 29.9 1.0 N6 A:ZGE520 4.6 27.1 0.7 O A:HOH865 4.6 56.9 1.0 CD1 A:TYR406 4.7 29.5 1.0 CG A:ASP151 4.8 39.0 1.0 OE1 A:GLU119 4.8 31.3 1.0 N6 A:ZGE520 4.8 29.0 0.3 N5 A:ZGE520 4.9 31.2 0.7 N7 A:ZGE520 4.9 27.6 0.7 CG A:TYR406 4.9 28.7 1.0 N7 A:ZGE520 5.0 29.0 0.3

J.-H.Kim, R.Resende, T.Wennekes, H.M.Chen, N.Bance, S.Buchini, A.G.Watts, P.Pilling, V.A.Streltsov, M.Petric, R.Liggins, S.Barrett, J.L.Mckimm-Breschkin, M.Niikura, S.G.Withers. Mechanism-Based Covalent Neuraminidase Inhibitors with Broad-Spectrum Influenza Antiviral Activity Science V. 340 71 2013.
ISSN: ISSN 0036-8075
PubMed: 23429702
DOI: 10.1126/SCIENCE.1232552