Fluorine in PDB 2vwo: 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: 2vwo 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)	47.09 / 1.6
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.281, 105.281, 49.405, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.8

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

Calcium	(Ca)	1 atom
Chlorine	(Cl)	3 atoms
Sodium	(Na)	3 atoms

The binding sites of Fluorine atom in the Aminopyrrolidine Factor Xa Inhibitor (pdb code 2vwo). 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: 2vwo:
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:F1245 b:22.1 occ:1.00 F32 A:LZG1245 0.0 22.1 1.0 C12 A:LZG1245 1.4 19.6 1.0 C6 A:LZG1245 2.4 18.3 1.0 C20 A:LZG1245 2.4 17.9 1.0 SG A:CYS220 3.1 22.8 1.0 N7 A:LZG1245 3.3 16.8 1.0 CB A:GLN192 3.4 18.7 1.0 C18 A:LZG1245 3.5 18.6 1.0 N4 A:LZG1245 3.6 17.8 1.0 N A:GLN192 3.6 17.0 1.0 SG A:CYS191 3.7 19.3 1.0 CA A:GLN192 4.0 18.0 1.0 NE2 A:GLN192 4.3 27.7 0.5 O A:GLU147 4.3 28.3 1.0 O A:GLY218 4.3 16.2 1.0 C5 A:LZG1245 4.4 16.1 1.0 C A:GLY218 4.4 16.4 1.0 CG A:GLU147 4.5 26.2 1.0 CG A:GLN192 4.5 21.6 1.0 C A:CYS191 4.6 16.3 1.0 C22 A:LZG1245 4.6 19.1 1.0 CB A:CYS220 4.7 19.9 1.0 CA A:GLY218 4.7 15.3 1.0 O24 A:LZG1245 4.8 19.3 1.0 CD A:GLN192 4.8 28.3 1.0 N A:CYS220 4.8 17.1 1.0 CA A:CYS191 4.8 16.0 1.0 CB A:CYS191 4.9 17.1 1.0 CA A:GLU147 5.0 26.0 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 A:F1245 b:19.4 occ:1.00 F33 A:LZG1245 0.0 19.4 1.0 C17 A:LZG1245 1.3 14.7 1.0 C16 A:LZG1245 2.3 16.2 1.0 C11 A:LZG1245 2.4 13.8 1.0 N15 A:LZG1245 2.7 17.5 1.0 O27 A:LZG1245 2.9 18.7 1.0 C14 A:LZG1245 3.0 18.4 1.0 O A:HOH2081 3.2 30.7 1.0 O A:HOH2180 3.3 19.7 1.0 OH A:TYR99 3.5 22.8 1.0 C9 A:LZG1245 3.6 13.1 1.0 C28 A:LZG1245 3.6 17.8 1.0 CZ A:TYR99 3.7 16.9 1.0 CB A:TRP215 3.8 11.5 1.0 CE2 A:TYR99 3.8 16.3 1.0 C26 A:LZG1245 4.1 14.9 1.0 C22 A:LZG1245 4.2 19.1 1.0 C18 A:LZG1245 4.3 18.6 1.0 CE1 A:TYR99 4.4 17.6 1.0 CD2 A:TYR99 4.6 14.0 1.0 O A:HOH2209 4.6 40.6 1.0 N4 A:LZG1245 4.6 17.8 1.0 CA A:TRP215 4.7 11.0 1.0 O A:HOH2169 4.8 41.5 1.0 N1 A:LZG1245 4.8 14.0 1.0 O A:GLY216 4.8 13.7 1.0 CG A:TRP215 4.9 10.4 1.0 O25 A:LZG1245 4.9 15.5 1.0 O A:SER214 5.0 12.9 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