Fluorine in PDB 3c27: Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors

All present enzymatic activity of Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors:
3.4.21.5;

The structure of Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors, PDB code: 3c27 was solved by J.C.Spurlino, M.Mcmillan, F.Lewandowski, C.Milligan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.08 / 2.18
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.854, 72.026, 72.987, 90.00, 100.50, 90.00
R / Rfree (%)	17.4 / 21.5

The binding sites of Fluorine atom in the Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors (pdb code 3c27). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors, PDB code: 3c27:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F5000 b:19.7 occ:1.00 F18 B:DKK5000 0.0 19.7 1.0 C17 B:DKK5000 1.4 19.0 1.0 C12 B:DKK5000 2.4 19.8 1.0 C16 B:DKK5000 2.4 22.9 1.0 C9 B:DKK5000 2.8 23.7 1.0 O10 B:DKK5000 2.8 23.2 1.0 N21 B:DKK5000 2.9 21.5 1.0 C11 B:DKK5000 2.9 24.1 1.0 N B:GLY258 3.1 18.5 1.0 O B:GLY258 3.1 22.6 1.0 CB B:TRP257 3.2 14.3 1.0 N8 B:DKK5000 3.3 21.3 1.0 CA B:TRP257 3.3 17.7 1.0 O B:HOH5044 3.6 26.7 1.0 C13 B:DKK5000 3.7 27.9 1.0 C B:TRP257 3.7 18.6 1.0 C15 B:DKK5000 3.7 28.2 1.0 C B:GLY258 4.0 22.7 1.0 C7 B:DKK5000 4.1 21.1 1.0 CA B:GLY258 4.1 21.5 1.0 C14 B:DKK5000 4.2 23.0 1.0 O5 B:DKK5000 4.3 20.0 1.0 C22 B:DKK5000 4.3 26.9 1.0 N4 B:DKK5000 4.4 19.7 1.0 O B:SER256 4.5 21.8 1.0 CG B:TRP257 4.5 17.9 1.0 N B:TRP257 4.6 13.5 1.0 C6 B:DKK5000 4.8 25.4 1.0 F24 B:DKK5000 4.9 24.1 1.0 C19 B:DKK5000 4.9 25.0 1.0 O B:TRP257 4.9 20.1 1.0 CE3 B:TRP257 5.0 16.7 1.0 C31 B:DKK5000 5.0 22.4 1.0

Fluorine binding site 2 out of 3 in the Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F5000 b:24.1 occ:1.00 F24 B:DKK5000 0.0 24.1 1.0 C23 B:DKK5000 1.4 27.0 1.0 F25 B:DKK5000 2.2 36.1 1.0 C26 B:DKK5000 2.3 20.9 1.0 C22 B:DKK5000 2.4 26.9 1.0 C31 B:DKK5000 2.6 22.4 1.0 N21 B:DKK5000 2.7 21.5 1.0 CG B:GLU259 3.3 27.7 1.0 CE3 B:TRP257 3.3 16.7 1.0 O B:GLY258 3.5 22.6 1.0 CZ3 B:TRP257 3.5 21.2 1.0 N27 B:DKK5000 3.6 23.2 1.0 C16 B:DKK5000 3.9 22.9 1.0 C B:GLY258 4.0 22.7 1.0 C30 B:DKK5000 4.0 22.6 1.0 CG1 B:ILE209 4.1 22.4 1.0 CD B:GLU259 4.2 31.9 1.0 CD1 B:ILE209 4.3 27.0 1.0 CD2 B:TRP257 4.3 17.7 1.0 N B:GLU259 4.3 23.2 1.0 CB B:GLU259 4.3 27.8 1.0 CA B:GLU259 4.4 30.6 1.0 C15 B:DKK5000 4.6 28.2 1.0 CH2 B:TRP257 4.7 20.8 1.0 C28 B:DKK5000 4.7 23.4 1.0 OE1 B:GLU259 4.8 39.5 1.0 OE2 B:GLU259 4.8 28.1 1.0 C17 B:DKK5000 4.8 19.0 1.0 CA B:GLY258 4.8 21.5 1.0 F18 B:DKK5000 4.9 19.7 1.0 N B:GLY258 4.9 18.5 1.0 C29 B:DKK5000 4.9 18.5 1.0

Fluorine binding site 3 out of 3 in the Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F5000 b:36.1 occ:1.00 F25 B:DKK5000 0.0 36.1 1.0 C23 B:DKK5000 1.4 27.0 1.0 F24 B:DKK5000 2.2 24.1 1.0 C22 B:DKK5000 2.4 26.9 1.0 C26 B:DKK5000 2.4 20.9 1.0 N27 B:DKK5000 2.9 23.2 1.0 C31 B:DKK5000 3.6 22.4 1.0 N21 B:DKK5000 3.6 21.5 1.0 CD1 B:ILE209 3.8 27.0 1.0 CG B:GLU259 4.2 27.7 1.0 CG1 B:ILE209 4.2 22.4 1.0 C28 B:DKK5000 4.3 23.4 1.0 C16 B:DKK5000 4.6 22.9 1.0 C30 B:DKK5000 4.7 22.6 1.0 C15 B:DKK5000 4.7 28.2 1.0 OE1 B:GLU259 4.7 39.5 1.0 CD B:GLU259 4.8 31.9 1.0

K.D.Kreuter, L.Lee, T.Lu, E.C.Giardino, S.Patel, H.Haung, G.Xu, M.Fitzgerald, M.Mohan, C.Crysler, S.Eisennagel, M.Dasgupta, M.Mcmillan, J.C.Spurlino, N.Heubert, B.E.Maryanoff, B.E.Tomczuk, B.P.Damiano, M.R.Player. Cyanofluorophenylacetamides As Orally Efficacious Thrombin Inhibitors To Be Published.