Fluorine in PDB 4xyx: Nanb Plus Optactamide

All present enzymatic activity of Nanb Plus Optactamide:
3.2.1.18;

The structure of Nanb Plus Optactamide, PDB code: 4xyx was solved by G.W.Rogers, P.Brear, L.Yang, G.L.Taylor, N.J.Westwood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.603, 82.648, 116.320, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.3

The structure of Nanb Plus Optactamide also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Nanb Plus Optactamide (pdb code 4xyx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Nanb Plus Optactamide, PDB code: 4xyx:

Fluorine binding site 1 out of 1 in the Nanb Plus Optactamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Nanb Plus Optactamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:35.7 occ:0.80 FAD A:43Z701 0.0 35.7 0.8 CAN A:43Z701 1.4 32.3 0.8 CAP A:43Z701 2.4 32.8 0.8 CAG A:43Z701 2.5 28.4 0.8 CL A:43Z701 2.9 38.6 0.8 CE1 A:HIS662 2.9 20.9 1.0 CAO A:43Z701 3.7 32.2 0.8 CAF A:43Z701 3.7 28.9 0.8 OG A:SER599 3.7 17.6 1.0 ND1 A:HIS662 3.8 18.4 1.0 NE2 A:HIS662 3.9 23.7 1.0 CB A:SER599 4.1 18.0 1.0 CAH A:43Z701 4.2 29.9 0.8 OE2 A:GLU658 4.5 21.4 1.0 CAI A:43Z701 4.7 29.0 0.8 NE2 A:GLN600 4.9 17.8 1.0 CG A:HIS662 5.0 19.2 1.0

P.Brear, G.W.Rogers, L.Yang, A.S.Chen, J.B.O.Mitchell, G.L.Taylor, N.J.Westwood. The Hunt For Serendipitous Allosteric Sites: Discovery of A Novel Allosteric Inhibitor of the Bacterial Sialidase Nanb To Be Published.