Fluorine in PDB 2vwm: Aminopyrrolidine Factor Xa Inhibitor

All present enzymatic activity of Aminopyrrolidine Factor Xa Inhibitor:
3.4.21.6;

The structure of Aminopyrrolidine Factor Xa Inhibitor, PDB code: 2vwm was solved by K.Groebke-Zbinden, D.W.Banner, J.M.Benz, F.Blasco, G.Decoret, J.Himber, B.Kuhn, N.Panday, F.Ricklin, P.Risch, D.Schlatter, M.Stahl, R.Unger, W.Haap, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.74 / 1.96
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.930, 77.110, 74.870, 90.00, 92.07, 90.00
R / Rfree (%)	20 / 27.3

The structure of Aminopyrrolidine Factor Xa Inhibitor also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the Aminopyrrolidine Factor Xa Inhibitor (pdb code 2vwm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Aminopyrrolidine Factor Xa Inhibitor, PDB code: 2vwm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aminopyrrolidine Factor Xa Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aminopyrrolidine Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1244 b:36.0 occ:1.00 F39 A:LZI1244 0.0 36.0 1.0 C19 A:LZI1244 1.4 32.6 1.0 C11 A:LZI1244 2.3 32.5 1.0 C18 A:LZI1244 2.4 31.2 1.0 N15 A:LZI1244 2.8 32.3 1.0 O A:GLY216 3.3 24.9 1.0 CA A:GLU217 3.5 26.2 1.0 CG A:GLU217 3.5 26.9 1.0 C8 A:LZI1244 3.6 30.4 1.0 CE2 A:PHE174 3.7 31.8 1.0 C34 A:LZI1244 3.7 31.2 1.0 C A:GLY216 3.9 24.5 1.0 N A:GLU217 3.9 25.7 1.0 CB A:GLU217 4.0 26.2 1.0 C12 A:LZI1244 4.0 33.3 1.0 C31 A:LZI1244 4.1 29.5 1.0 CZ A:PHE174 4.2 31.8 1.0 CD2 A:PHE174 4.3 28.9 1.0 O A:HOH2218 4.3 36.2 1.0 CE3 A:TRP215 4.3 20.2 1.0 O33 A:LZI1244 4.5 35.0 1.0 CZ3 A:TRP215 4.6 19.4 1.0 C A:GLU217 4.7 26.7 1.0 N2 A:LZI1244 4.8 30.7 1.0 CD A:GLU217 4.8 28.6 1.0 N A:GLY218 4.9 27.6 1.0

Fluorine binding site 2 out of 2 in the Aminopyrrolidine Factor Xa Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aminopyrrolidine Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1244 b:43.8 occ:1.00 F39 B:LZI1244 0.0 43.8 1.0 C19 B:LZI1244 1.4 40.9 1.0 C11 B:LZI1244 2.3 40.2 1.0 C18 B:LZI1244 2.4 40.6 1.0 O33 B:LZI1244 2.6 36.9 1.0 N15 B:LZI1244 2.8 40.4 1.0 C12 B:LZI1244 3.0 39.9 1.0 OH B:TYR99 3.3 39.5 1.0 O B:HOH2181 3.4 35.3 1.0 CZ B:TYR99 3.4 39.0 1.0 C8 B:LZI1244 3.6 40.3 1.0 CB B:TRP215 3.6 26.5 1.0 CE2 B:TYR99 3.6 37.5 1.0 C34 B:LZI1244 3.7 40.5 1.0 CE1 B:TYR99 3.9 38.9 1.0 C31 B:LZI1244 4.1 40.7 1.0 C16 B:LZI1244 4.4 40.2 1.0 CD2 B:TYR99 4.4 37.7 1.0 CG B:TRP215 4.6 27.7 1.0 C21 B:LZI1244 4.6 38.5 1.0 CD1 B:TYR99 4.6 38.5 1.0 CA B:TRP215 4.6 27.1 1.0 N2 B:LZI1244 4.7 40.1 1.0 CG B:TYR99 4.8 37.2 1.0 N1 B:LZI1244 4.9 39.6 1.0 N B:GLY216 5.0 29.3 1.0

K.G.Zbinden, L.Anselm, D.W.Banner, J.M.Benz, F.Blasco, G.Decoret, J.Himber, B.Kuhn, N.Panday, F.Ricklin, P.Risch, D.Schlatter, M.Stahl, S.Thomi, R.Unger, W.Haap. Design of Novel Aminopyrrolidine Factor Xa Inhibitors From A Screening Hit. Eur.J.Med.Chem. V. 44 2787 2009.
ISSN: ISSN 0223-5234
PubMed: 19200624
DOI: 10.1016/J.EJMECH.2008.12.025