Chlorine 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:

Fluorine	(F)	2 atoms
Calcium	(Ca)	1 atom
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the Aminopyrrolidine Factor Xa Inhibitor (pdb code 2vwo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Aminopyrrolidine Factor Xa Inhibitor, PDB code: 2vwo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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:Cl1245 b:14.3 occ:1.00 CL1 A:LZG1245 0.0 14.3 1.0 C10 A:LZG1245 1.7 13.9 1.0 C19 A:LZG1245 2.8 12.0 1.0 S3 A:LZG1245 3.0 14.2 1.0 CZ A:TYR228 3.4 13.4 1.0 N A:ILE227 3.5 11.6 1.0 CE2 A:TYR228 3.6 11.7 1.0 O A:ILE227 3.6 11.3 1.0 CA A:GLY226 3.6 12.6 1.0 OH A:TYR228 3.6 16.0 1.0 CG1 A:VAL213 3.8 11.5 1.0 O A:TRP215 3.8 12.0 1.0 C A:GLY226 3.8 11.9 1.0 CB A:ALA190 3.9 14.5 1.0 CE1 A:TYR228 4.0 13.0 1.0 C13 A:LZG1245 4.0 13.3 1.0 CD2 A:TYR228 4.1 10.6 1.0 C2 A:LZG1245 4.1 13.7 1.0 C A:ILE227 4.2 11.2 1.0 O A:HOH2168 4.3 17.8 1.0 CA A:ILE227 4.5 10.9 1.0 N A:SER214 4.5 11.4 1.0 OD1 A:ASP189 4.5 17.7 1.0 CD1 A:TYR228 4.5 13.3 1.0 C A:TRP215 4.5 12.1 1.0 N A:TRP215 4.6 11.1 1.0 CG A:TYR228 4.6 10.2 1.0 CA A:VAL213 4.7 11.0 1.0 CB A:VAL213 4.7 11.1 1.0 O A:GLY226 4.8 12.6 1.0 CA A:ALA190 4.9 15.3 1.0 N A:GLY226 5.0 13.2 1.0

Chlorine binding site 2 out of 3 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 A:Cl1250 b:24.3 occ:1.00 O A:HOH2184 2.6 39.0 1.0 N A:GLY218 3.2 15.4 1.0 N4 A:LZG1245 3.5 17.8 1.0 C22 A:LZG1245 3.5 19.1 1.0 C14 A:LZG1245 3.7 18.4 1.0 N15 A:LZG1245 3.7 17.5 1.0 C20 A:LZG1245 3.7 17.9 1.0 CA A:GLY218 4.0 15.3 1.0 C A:GLU217 4.1 14.5 1.0 O A:GLY216 4.2 13.7 1.0 CA A:GLU217 4.2 14.1 1.0 O27 A:LZG1245 4.4 18.7 1.0 C28 A:LZG1245 4.5 17.8 1.0 C16 A:LZG1245 4.6 16.2 1.0 NH2 A:ARG222 4.7 24.4 1.0 C12 A:LZG1245 4.8 19.6 1.0 C18 A:LZG1245 4.9 18.6 1.0

Chlorine binding site 3 out of 3 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 3 of Aminopyrrolidine Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1251 b:33.5 occ:1.00 N A:GLN178 3.4 14.6 1.0 O A:HOH2083 3.4 28.3 1.0 CG A:GLN178 3.6 21.3 1.0 CB A:THR177 3.6 14.7 1.0 CA A:THR177 3.8 13.5 1.0 CB A:GLN178 4.0 16.9 1.0 C A:THR177 4.1 14.3 1.0 CA A:GLN178 4.3 16.0 1.0 CD A:GLN178 4.3 25.2 1.0 CG2 A:THR177 4.3 15.1 1.0 O A:HOH2143 4.7 25.2 1.0 OG1 A:THR177 4.7 13.8 1.0 O A:HOH2152 4.7 23.5 1.0 NE2 A:GLN178 4.8 27.3 1.0 O A:HOH2151 4.8 22.2 1.0 OE1 A:GLN178 4.8 29.7 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