Fluorine in PDB 2r2m: 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors

All present enzymatic activity of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors:
3.4.21.5;

The structure of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors, PDB code: 2r2m was solved by J.Spurlino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.950, 72.135, 72.850, 90.00, 100.64, 90.00
R / Rfree (%)	16.8 / 21.4

The structure of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors (pdb code 2r2m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors, PDB code: 2r2m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F5000 b:24.5 occ:1.00 F19 B:I505000 0.0 24.5 1.0 C13 B:I505000 1.4 21.6 1.0 C14 B:I505000 2.4 23.0 1.0 C12 B:I505000 2.4 24.2 1.0 C9 B:I505000 2.7 25.1 1.0 N20 B:I505000 2.8 26.9 1.0 O10 B:I505000 2.9 26.6 1.0 O B:GLY258 2.9 29.3 1.0 C11 B:I505000 2.9 25.8 1.0 N B:GLY258 3.2 21.3 1.0 O B:HOH5099 3.2 26.3 1.0 CB B:TRP257 3.4 18.7 1.0 N8 B:I505000 3.4 26.6 1.0 CA B:TRP257 3.5 22.5 1.0 C15 B:I505000 3.7 27.5 1.0 C17 B:I505000 3.7 29.2 1.0 C B:GLY258 3.8 24.0 1.0 C B:TRP257 3.9 21.9 1.0 CA B:GLY258 4.1 26.5 1.0 C7 B:I505000 4.1 20.6 1.0 C16 B:I505000 4.2 27.8 1.0 N4 B:I505000 4.3 20.5 1.0 C21 B:I505000 4.3 27.6 1.0 O B:HOH5105 4.4 34.0 1.0 O5 B:I505000 4.6 19.9 1.0 O B:SER256 4.6 21.6 1.0 CG B:TRP257 4.7 20.2 1.0 F31 B:I505000 4.9 29.5 1.0 N B:TRP257 4.9 20.6 1.0 C30 B:I505000 4.9 24.9 1.0 C6 B:I505000 5.0 23.2 1.0

Fluorine binding site 2 out of 3 in the 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F5000 b:29.5 occ:1.00 F31 B:I505000 0.0 29.5 1.0 C24 B:I505000 1.4 29.6 1.0 F32 B:I505000 2.2 32.5 1.0 C21 B:I505000 2.4 27.6 1.0 C25 B:I505000 2.4 27.8 1.0 N20 B:I505000 2.7 26.9 1.0 C30 B:I505000 2.7 24.9 1.0 CG B:GLU259 3.2 36.1 1.0 CE3 B:TRP257 3.5 24.0 1.0 O B:GLY258 3.6 29.3 1.0 C26 B:I505000 3.7 28.6 1.0 CZ3 B:TRP257 3.7 27.4 1.0 C14 B:I505000 3.9 23.0 1.0 C B:GLY258 4.0 24.0 1.0 CD B:GLU259 4.0 38.6 1.0 CG1 B:ILE209 4.1 25.3 1.0 C29 B:I505000 4.1 28.1 1.0 CB B:GLU259 4.3 34.1 1.0 N B:GLU259 4.4 29.6 1.0 CA B:GLU259 4.4 30.5 1.0 CD1 B:ILE209 4.5 28.9 1.0 C15 B:I505000 4.5 27.5 1.0 OE1 B:GLU259 4.6 34.6 1.0 CD2 B:TRP257 4.6 23.1 1.0 OE2 B:GLU259 4.6 45.5 1.0 CA B:GLY258 4.8 26.5 1.0 C27 B:I505000 4.8 28.1 1.0 C13 B:I505000 4.8 21.6 1.0 F19 B:I505000 4.9 24.5 1.0 CH2 B:TRP257 4.9 24.3 1.0 C28 B:I505000 5.0 28.7 1.0

Fluorine binding site 3 out of 3 in the 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F5000 b:32.5 occ:1.00 F32 B:I505000 0.0 32.5 1.0 C24 B:I505000 1.4 29.6 1.0 F31 B:I505000 2.2 29.5 1.0 C21 B:I505000 2.3 27.6 1.0 C25 B:I505000 2.4 27.8 1.0 C26 B:I505000 2.9 28.6 1.0 N20 B:I505000 3.6 26.9 1.0 C30 B:I505000 3.6 24.9 1.0 CD1 B:ILE209 3.9 28.9 1.0 CG1 B:ILE209 4.3 25.3 1.0 C27 B:I505000 4.3 28.1 1.0 CG B:GLU259 4.3 36.1 1.0 C14 B:I505000 4.6 23.0 1.0 C15 B:I505000 4.7 27.5 1.0 OE1 B:GLU259 4.7 34.6 1.0 CD B:GLU259 4.8 38.6 1.0 C29 B:I505000 4.8 28.1 1.0

L.Lee, K.D.Kreutter, W.Pan, C.Crysler, J.Spurlino, M.R.Player, B.Tomczuk, T.Lu. 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors Bioorg.Med.Chem.Lett. V. 17 6266 2007.
ISSN: ISSN 0960-894X
PubMed: 17889527
DOI: 10.1016/J.BMCL.2007.09.013