Fluorine in PDB 2vvv: Aminopyrrolidine-Related Triazole Factor Xa Inhibitor

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

The structure of Aminopyrrolidine-Related Triazole Factor Xa Inhibitor, PDB code: 2vvv 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)	53.68 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.830, 74.790, 77.150, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 25.1

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

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

The binding sites of Fluorine atom in the Aminopyrrolidine-Related Triazole Factor Xa Inhibitor (pdb code 2vvv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Aminopyrrolidine-Related Triazole Factor Xa Inhibitor, PDB code: 2vvv:

Fluorine binding site 1 out of 1 in the Aminopyrrolidine-Related Triazole 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-Related Triazole Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1245 b:32.2 occ:1.00 F3 A:H211245 0.0 32.2 1.0 C17 A:H211245 1.3 29.4 1.0 C11 A:H211245 2.3 28.2 1.0 C16 A:H211245 2.3 28.1 1.0 N15 A:H211245 2.7 29.6 1.0 O27 A:H211245 2.8 33.9 1.0 C14 A:H211245 2.9 31.0 1.0 O A:HOH2153 3.1 35.4 1.0 OH A:TYR99 3.6 28.2 1.0 C9 A:H211245 3.6 26.9 1.0 C28 A:H211245 3.6 28.4 1.0 CZ A:TYR99 3.6 24.1 0.1 CB A:TRP215 3.6 15.4 1.0 CE2 A:TYR99 3.8 23.7 1.0 C26 A:H211245 4.1 27.5 1.0 C22 A:H211245 4.1 30.9 1.0 O A:HOH2331 4.2 46.7 1.0 CE1 A:TYR99 4.3 23.4 0.1 N5 A:H211245 4.4 26.9 1.0 CD2 A:TYR99 4.5 21.6 1.0 CA A:TRP215 4.6 15.9 1.0 CG A:TRP215 4.7 15.4 1.0 N4 A:H211245 4.7 29.4 1.0 N1 A:H211245 4.8 27.8 1.0 O A:HOH2291 4.8 41.7 1.0 CD1 A:TYR99 5.0 22.2 0.1 O A:GLY216 5.0 17.7 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