Chlorine in PDB 3dhk: Bisphenylic Thrombin Inhibitors

All present enzymatic activity of Bisphenylic Thrombin Inhibitors:
3.4.21.5;

The structure of Bisphenylic Thrombin Inhibitors, PDB code: 3dhk was solved by B.Baum, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.950, 71.340, 72.440, 90.00, 100.32, 90.00
R / Rfree (%)	19.1 / 29.6

The structure of Bisphenylic Thrombin Inhibitors also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Bisphenylic Thrombin Inhibitors (pdb code 3dhk). 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 Bisphenylic Thrombin Inhibitors, PDB code: 3dhk:

Chlorine binding site 1 out of 1 in the Bisphenylic Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bisphenylic Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1601 b:15.7 occ:1.00 CL1 H:23U1601 0.0 15.7 1.0 C21 H:23U1601 1.8 19.0 1.0 C20 H:23U1601 2.7 11.6 1.0 C22 H:23U1601 2.7 16.1 1.0 O H:TRP215 3.3 12.6 1.0 O H:PHE227 3.4 13.8 1.0 N H:PHE227 3.5 12.8 1.0 CA H:GLY226 3.7 15.4 1.0 CG1 H:VAL213 3.8 10.8 1.0 C H:TRP215 3.8 19.4 1.0 N H:TRP215 3.8 11.2 1.0 CB H:ALA190 3.9 13.5 1.0 N H:SER214 3.9 9.0 1.0 C19 H:23U1601 4.0 12.2 1.0 C H:GLY226 4.0 16.9 1.0 C17 H:23U1601 4.0 9.9 1.0 CZ H:TYR228 4.2 6.5 1.0 C H:PHE227 4.2 9.8 1.0 CA H:TRP215 4.3 15.6 1.0 OH H:TYR228 4.3 12.2 1.0 CE2 H:TYR228 4.3 10.7 1.0 C H:SER214 4.4 11.5 1.0 CE1 H:TYR228 4.5 9.7 1.0 OD1 H:ASP189 4.5 16.9 1.0 N H:GLY216 4.5 11.2 1.0 C18 H:23U1601 4.5 8.3 1.0 CA H:PHE227 4.5 11.5 1.0 CA H:VAL213 4.6 6.0 1.0 C H:VAL213 4.6 11.7 1.0 CB H:VAL213 4.8 8.8 1.0 CA H:SER214 4.8 12.5 1.0 CD2 H:TYR228 4.8 8.2 1.0 O H:HOH2004 4.8 15.4 1.0 CA H:GLY216 4.9 12.2 1.0 CA H:ALA190 5.0 13.2 1.0 CD1 H:TYR228 5.0 11.4 1.0

B.Baum, L.Muley, A.Heine, M.Smolinski, D.Hangauer, G.Klebe. Think Twice: Understanding the High Potency of Bis(Phenyl)Methane Inhibitors of Thrombin J.Mol.Biol. V. 391 552 2009.
ISSN: ISSN 0022-2836
PubMed: 19520086
DOI: 10.1016/J.JMB.2009.06.016