Fluorine in PDB 2pr3: Factor Xa Inhibitor

All present enzymatic activity of Factor Xa Inhibitor:
3.4.21.6;

The structure of Factor Xa Inhibitor, PDB code: 2pr3 was solved by E.Zhang, J.T.Kohrt, C.F.Bigge, B.C.Finzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.485, 72.354, 77.880, 90.00, 90.00, 90.00
R / Rfree (%)	25.5 / 26.7

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

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

The binding sites of Fluorine atom in the Factor Xa Inhibitor (pdb code 2pr3). 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 Factor Xa Inhibitor, PDB code: 2pr3:

Fluorine binding site 1 out of 1 in the 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 Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:26.0 occ:1.00 F1 A:2371001 0.0 26.0 1.0 C24 A:2371001 1.3 22.9 1.0 C25 A:2371001 2.3 24.5 1.0 C23 A:2371001 2.4 23.4 1.0 N1 A:2371001 2.8 21.1 1.0 O A:GLY216 3.0 18.5 1.0 O A:HOH1162 3.5 44.5 1.0 O3 A:2371001 3.5 23.7 1.0 C19 A:2371001 3.5 23.7 1.0 CA A:GLU217 3.5 20.5 1.0 C26 A:2371001 3.7 25.1 1.0 C22 A:2371001 3.7 25.4 1.0 C A:GLY216 3.7 19.1 1.0 N A:GLU217 3.9 19.7 1.0 C1 A:2371001 4.0 22.0 1.0 CG A:GLU217 4.1 22.0 1.0 C27 A:2371001 4.1 23.2 1.0 CB A:GLU217 4.3 20.9 1.0 CE2 A:PHE174 4.4 27.8 1.0 N A:GLY219 4.5 20.5 1.0 O5 A:2371001 4.5 28.6 1.0 CE3 A:TRP215 4.6 19.3 1.0 C A:GLU217 4.6 17.9 1.0 O1 A:2371001 4.7 25.4 1.0 C8 A:2371001 4.8 22.1 1.0 C13 A:2371001 4.8 25.4 1.0 N A:GLY216 4.8 18.4 1.0 CA A:GLY216 4.8 19.3 1.0 C10 A:2371001 4.9 21.9 1.0 N2 A:2371001 5.0 23.2 1.0 O A:HOH1026 5.0 84.2 1.0

C.A.Van Huis, C.F.Bigge, A.Casimiro-Garcia, W.L.Cody, D.A.Dudley, K.J.Filipski, R.J.Heemstra, J.T.Kohrt, L.S.Narasimhan, R.P.Schaum, E.Zhang, J.W.Bryant, S.Haarer, N.Janiczek, R.J.Leadley, T.Mcclanahan, J.Thomas Peterson, K.M.Welch, J.J.Edmunds. Structure-Based Drug Design of Pyrrolidine-1, 2-Dicarboxamides As A Novel Series of Orally Bioavailable Factor Xa Inhibitors Chem.Biol.Drug Des. V. 69 444 2007.
ISSN: ISSN 1747-0277
PubMed: 17581239
DOI: 10.1111/J.1747-0285.2007.00520.X