Fluorine in PDB 2phb: An Orally Efficacious Factor Xa Inhibitor

All present enzymatic activity of An Orally Efficacious Factor Xa Inhibitor:
3.4.21.6;

The structure of An Orally Efficacious Factor Xa Inhibitor, PDB code: 2phb 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)	30.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.483, 72.406, 77.715, 90.00, 90.00, 90.00
R / Rfree (%)	26 / 29.6

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

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

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

Fluorine binding site 1 out of 1 in the An Orally Efficacious 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 An Orally Efficacious Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F9001 b:44.3 occ:1.00 F1 A:2309001 0.0 44.3 1.0 C5 A:2309001 1.3 43.0 1.0 C6 A:2309001 2.4 43.8 1.0 C4 A:2309001 2.4 43.0 1.0 N1 A:2309001 2.8 42.8 1.0 O A:GLY216 2.8 36.5 1.0 C A:GLY216 3.4 36.9 1.0 CA A:GLU217 3.5 40.2 1.0 C1 A:2309001 3.7 44.1 1.0 C24 A:2309001 3.7 47.6 0.0 C3 A:2309001 3.7 42.8 1.0 N A:GLU217 3.7 38.5 1.0 C7 A:2309001 3.7 44.9 1.0 O3 A:2309001 3.8 48.3 1.0 CG A:GLU217 4.1 40.5 1.0 C2 A:2309001 4.2 41.8 1.0 CB A:GLU217 4.3 37.4 1.0 O1 A:2309001 4.3 46.9 1.0 N A:GLY219 4.5 40.9 1.0 C A:GLU217 4.5 40.1 1.0 N A:GLY216 4.6 35.2 1.0 CA A:GLY216 4.6 37.4 1.0 CE2 A:PHE174 4.6 39.4 1.0 CE3 A:TRP215 4.6 34.0 1.0 C21 A:2309001 4.7 44.8 1.0 C20 A:2309001 4.7 44.9 1.0 N4 A:2309001 4.7 45.2 1.0 C19 A:2309001 4.8 45.5 1.0 C22 A:2309001 4.8 46.3 1.0 N3 A:2309001 4.8 44.7 1.0 CZ A:PHE174 5.0 41.0 1.0

J.T.Kohrt, C.F.Bigge, J.W.Bryant, A.Casimiro-Garcia, L.Chi, W.L.Cody, T.Dahring, D.A.Dudley, K.J.Filipski, S.Haarer, R.Heemstra, N.Janiczek, L.Narasimhan, T.Mcclanahan, J.T.Peterson, V.Sahasrabudhe, R.Schaum, C.A.Van Huis, K.M.Welch, E.Zhang, R.J.Leadley, J.J.Edmunds. The Discovery of (2R,4R)-N-(4-Chlorophenyl)-N- (2-Fluoro-4-(2-Oxopyridin-1(2H)-Yl)Phenyl) -4-Methoxypyrrolidine-1,2-Dicarboxamide (Pd 0348292), An Orally Efficacious Factor Xa Inhibitor Chem.Biol.Drug Des. V. 70 100 2007.
ISSN: ISSN 1747-0277
PubMed: 17683371
DOI: 10.1111/J.1747-0285.2007.00539.X