Fluorine in PDB 2vvc: 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: 2vvc 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 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.960, 77.190, 74.760, 90.00, 92.12, 90.00
R / Rfree (%)	19.9 / 27.5

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

Calcium	(Ca)	1 atom
Chlorine	(Cl)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the Aminopyrrolidine Factor Xa Inhibitor (pdb code 2vvc). 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: 2vvc:
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:11.9 occ:1.00 F32 A:LZF1244 0.0 11.9 1.0 C17 A:LZF1244 1.3 9.1 1.0 C11 A:LZF1244 2.3 8.2 1.0 C16 A:LZF1244 2.4 8.4 1.0 N15 A:LZF1244 2.8 8.5 1.0 O A:GLY216 3.5 3.0 1.0 C14 A:LZF1244 3.6 8.4 1.0 C9 A:LZF1244 3.6 7.1 1.0 C28 A:LZF1244 3.6 6.3 1.0 CA A:GLU217 3.8 3.0 1.0 CE2 A:PHE174 3.9 8.0 1.0 CG A:GLU217 3.9 3.8 1.0 O27 A:LZF1244 3.9 10.1 1.0 C26 A:LZF1244 4.1 6.9 1.0 O A:HOH2254 4.1 19.3 1.0 C A:GLY216 4.1 2.9 1.0 CZ A:PHE174 4.1 8.2 1.0 N A:GLU217 4.2 2.4 1.0 CB A:GLU217 4.3 2.4 1.0 CE3 A:TRP215 4.5 2.0 1.0 CD2 A:PHE174 4.6 5.5 1.0 C22 A:LZF1244 4.6 5.5 1.0 N1 A:LZF1244 4.7 6.4 1.0 N4 A:LZF1244 4.8 6.7 1.0 CZ3 A:TRP215 4.9 3.6 1.0 CE1 A:PHE174 4.9 7.7 1.0 C A:GLU217 5.0 2.9 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:7.3 occ:1.00 F32 B:LZF1244 0.0 7.3 1.0 C17 B:LZF1244 1.4 6.7 1.0 C11 B:LZF1244 2.4 6.3 1.0 C16 B:LZF1244 2.4 6.2 1.0 N15 B:LZF1244 2.8 5.9 1.0 O B:GLY216 3.3 5.3 1.0 CA B:GLU217 3.5 4.4 1.0 C9 B:LZF1244 3.6 4.6 1.0 C28 B:LZF1244 3.7 6.2 1.0 CG B:GLU217 3.7 5.3 1.0 C14 B:LZF1244 3.8 7.3 1.0 C B:GLY216 3.9 4.9 1.0 N B:GLU217 3.9 4.8 1.0 CB B:GLU217 4.0 4.5 1.0 CE2 B:PHE174 4.1 9.6 1.0 C26 B:LZF1244 4.1 7.7 1.0 O27 B:LZF1244 4.3 7.7 1.0 CE3 B:TRP215 4.5 4.0 1.0 CZ B:PHE174 4.6 8.9 1.0 C B:GLU217 4.7 4.3 1.0 N B:GLY218 4.7 4.8 1.0 CD2 B:PHE174 4.7 8.8 1.0 N1 B:LZF1244 4.8 3.6 1.0 CZ3 B:TRP215 4.8 4.9 1.0 N4 B:LZF1244 4.8 7.3 1.0 C22 B:LZF1244 4.9 7.5 1.0 CD B:GLU217 5.0 7.2 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