Chlorine in PDB 2jkh: Factor Xa - Cation Inhibitor Complex

All present enzymatic activity of Factor Xa - Cation Inhibitor Complex:
3.4.21.6;

The structure of Factor Xa - Cation Inhibitor Complex, PDB code: 2jkh was solved by L.M.Salonen, C.Bucher, D.W.Banner, J.Benz, W.Haap, J.L.Mary, W.B.Schweizer, P.Seiler, O.Kuster, F.Diederich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.45 / 1.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.910, 74.120, 77.180, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.1

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

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

The binding sites of Chlorine atom in the Factor Xa - Cation Inhibitor Complex (pdb code 2jkh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Factor Xa - Cation Inhibitor Complex, PDB code: 2jkh:

Chlorine binding site 1 out of 1 in the Factor Xa - Cation Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa - Cation Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1244 b:19.3 occ:1.00 CL1 A:BI71244 0.0 19.3 1.0 C25 A:BI71244 1.8 18.6 1.0 C24 A:BI71244 2.8 19.2 1.0 S1 A:BI71244 3.0 18.7 1.0 CA A:GLY226 3.5 14.2 1.0 N A:ILE227 3.6 13.3 1.0 CZ A:TYR228 3.6 11.1 1.0 OH A:TYR228 3.7 12.2 1.0 CE2 A:TYR228 3.7 11.4 1.0 CG1 A:VAL213 3.7 14.3 1.0 CB A:ALA190 3.7 13.5 1.0 O A:ILE227 3.8 12.4 1.0 O A:TRP215 3.8 14.2 1.0 C A:GLY226 3.8 12.8 1.0 C22 A:BI71244 4.0 22.1 1.0 C20 A:BI71244 4.1 21.4 1.0 OD1 A:ASP189 4.1 14.9 1.0 CE1 A:TYR228 4.2 12.2 1.0 O A:HOH2293 4.3 16.2 1.0 CD2 A:TYR228 4.4 12.1 1.0 C A:ILE227 4.4 12.3 1.0 C A:TRP215 4.5 15.3 1.0 CA A:ILE227 4.6 13.1 1.0 N A:SER214 4.7 12.2 1.0 CA A:ALA190 4.7 13.1 1.0 CD1 A:TYR228 4.8 12.0 1.0 N A:TRP215 4.8 14.1 1.0 N A:ALA190 4.8 13.6 1.0 O A:GLY226 4.8 12.5 1.0 CB A:VAL213 4.8 11.7 1.0 N A:GLY226 4.8 13.6 1.0 CA A:VAL213 4.9 12.6 1.0 C A:ALA190 4.9 14.1 1.0 CG A:TYR228 4.9 11.0 1.0

L.M.Salonen, C.Bucher, D.W.Banner, W.Haap, J.L.Mary, J.Benz, O.Kuster, P.Seiler, W.B.Schweizer, F.Diederich. Cation-Pi Interactions at the Active Site of Factor Xa: Dramatic Enhancement Upon Stepwise N-Alkylation of Ammonium Ions. Angew.Chem.Int.Ed.Engl. V. 48 811 2009.
ISSN: ISSN 1433-7851
PubMed: 19101972
DOI: 10.1002/ANIE.200804695