Chlorine in PDB 3dux: Understanding Thrombin Inhibition

All present enzymatic activity of Understanding Thrombin Inhibition:
3.4.21.5;

The structure of Understanding Thrombin Inhibition, PDB code: 3dux 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 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.020, 71.440, 72.790, 90.00, 100.50, 90.00
R / Rfree (%)	20.1 / 24.7

The structure of Understanding Thrombin Inhibition also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Understanding Thrombin Inhibition (pdb code 3dux). 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 Understanding Thrombin Inhibition, PDB code: 3dux:

Chlorine binding site 1 out of 1 in the Understanding Thrombin Inhibition


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Understanding Thrombin Inhibition within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl901 b:17.1 occ:1.00 CL21 H:64U901 0.0 17.1 1.0 C29 H:64U901 1.7 15.6 1.0 C28 H:64U901 2.7 17.8 1.0 C30 H:64U901 2.7 17.9 1.0 O H:PHE227 3.3 11.9 1.0 O H:TRP215 3.4 13.7 1.0 N H:PHE227 3.5 11.0 1.0 CA H:GLY226 3.7 13.2 1.0 CG1 H:VAL213 3.8 8.5 1.0 N H:TRP215 3.8 9.9 1.0 C H:TRP215 3.8 16.3 1.0 C H:GLY226 3.9 8.8 1.0 N H:SER214 4.0 7.8 1.0 CB H:ALA190 4.0 11.8 1.0 C27 H:64U901 4.0 13.6 1.0 C25 H:64U901 4.0 15.7 1.0 CZ H:TYR228 4.1 11.4 1.0 C H:PHE227 4.1 8.9 1.0 OH H:TYR228 4.3 13.6 1.0 CA H:TRP215 4.3 14.7 1.0 CE2 H:TYR228 4.4 10.2 1.0 CE1 H:TYR228 4.4 7.6 1.0 C H:SER214 4.4 11.2 1.0 CA H:PHE227 4.5 11.3 1.0 C26 H:64U901 4.5 14.3 1.0 OD1 H:ASP189 4.5 19.5 1.0 N H:GLY216 4.6 17.4 1.0 CA H:VAL213 4.6 7.9 1.0 C H:VAL213 4.7 6.1 1.0 CA H:SER214 4.8 8.1 1.0 CB H:VAL213 4.8 10.3 1.0 CD2 H:TYR228 4.9 8.2 1.0 CD1 H:TYR228 4.9 11.5 1.0 O H:HOH1013 4.9 14.9 1.0 O H:GLY226 5.0 10.6 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