Chlorine in PDB 2vwm: 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: 2vwm 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 / 1.96
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.930, 77.110, 74.870, 90.00, 92.07, 90.00
R / Rfree (%)	20 / 27.3

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

Fluorine	(F)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Aminopyrrolidine Factor Xa Inhibitor (pdb code 2vwm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Aminopyrrolidine Factor Xa Inhibitor, PDB code: 2vwm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Aminopyrrolidine Factor Xa Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aminopyrrolidine Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1244 b:20.9 occ:1.00 CL3 A:LZI1244 0.0 20.9 1.0 C9 A:LZI1244 1.7 20.4 1.0 C22 A:LZI1244 2.8 24.3 1.0 S4 A:LZI1244 2.9 25.6 1.0 CA A:GLY226 3.4 19.6 1.0 N A:ILE227 3.5 18.6 1.0 CZ A:TYR228 3.6 17.9 1.0 CG1 A:VAL213 3.6 13.8 1.0 O A:ILE227 3.6 17.3 1.0 CE2 A:TYR228 3.7 16.7 1.0 C A:GLY226 3.7 19.5 1.0 OH A:TYR228 3.8 18.1 1.0 CB A:ALA190 3.8 25.4 1.0 O A:TRP215 3.9 20.8 1.0 C14 A:LZI1244 4.0 24.3 1.0 C3 A:LZI1244 4.0 24.9 1.0 CE1 A:TYR228 4.1 16.2 1.0 C A:ILE227 4.2 17.6 1.0 CD2 A:TYR228 4.2 15.9 1.0 OD1 A:ASP189 4.3 24.7 1.0 O A:HOH2200 4.4 23.8 1.0 N A:SER214 4.4 18.9 1.0 CA A:ILE227 4.5 17.8 1.0 C A:TRP215 4.5 21.8 1.0 CA A:VAL213 4.5 16.6 1.0 CB A:VAL213 4.6 17.0 1.0 N A:TRP215 4.6 20.5 1.0 CD1 A:TYR228 4.6 15.9 1.0 CG A:TYR228 4.7 15.3 1.0 O A:GLY226 4.7 20.1 1.0 N A:GLY226 4.8 21.7 1.0 CA A:ALA190 4.9 26.4 1.0 C A:VAL213 4.9 18.0 1.0 CG2 A:VAL213 4.9 17.3 1.0 N A:ALA190 5.0 27.1 1.0

Chlorine binding site 2 out of 2 in the Aminopyrrolidine Factor Xa Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aminopyrrolidine Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1244 b:28.7 occ:1.00 CL3 B:LZI1244 0.0 28.7 1.0 C9 B:LZI1244 1.7 26.9 1.0 C22 B:LZI1244 2.8 31.1 1.0 S4 B:LZI1244 2.9 31.5 1.0 CA B:GLY226 3.3 26.8 1.0 N B:ILE227 3.4 23.6 1.0 CZ B:TYR228 3.5 21.2 1.0 CE2 B:TYR228 3.5 21.8 1.0 O B:TRP215 3.6 27.4 1.0 O B:ILE227 3.6 22.2 1.0 C B:GLY226 3.6 25.0 1.0 OH B:TYR228 3.7 23.2 1.0 CG1 B:VAL213 3.8 20.9 1.0 CB B:ALA190 3.9 29.8 1.0 CE1 B:TYR228 4.0 21.0 1.0 C14 B:LZI1244 4.0 30.4 1.0 C3 B:LZI1244 4.1 32.1 1.0 CD2 B:TYR228 4.1 19.9 1.0 C B:ILE227 4.2 23.0 1.0 O B:HOH2192 4.3 28.3 1.0 N B:SER214 4.4 22.2 1.0 C B:TRP215 4.4 27.9 1.0 CA B:ILE227 4.4 22.9 1.0 OD1 B:ASP189 4.5 32.0 1.0 CD1 B:TYR228 4.5 20.4 1.0 N B:TRP215 4.5 25.8 1.0 O B:GLY226 4.5 25.2 1.0 CG B:TYR228 4.6 20.0 1.0 CB B:VAL213 4.7 20.2 1.0 CA B:VAL213 4.7 20.4 1.0 N B:GLY226 4.7 28.0 1.0 C B:VAL213 4.9 21.3 1.0 CA B:TRP215 5.0 27.1 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