Chlorine in PDB 3f68: Thrombin Inhibition

All present enzymatic activity of Thrombin Inhibition:
3.4.21.5;

The structure of Thrombin Inhibition, PDB code: 3f68 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 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.280, 71.950, 72.500, 90.00, 100.05, 90.00
R / Rfree (%)	19.6 / 25.6

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

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Thrombin Inhibition (pdb code 3f68). 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 Thrombin Inhibition, PDB code: 3f68:

Chlorine binding site 1 out of 1 in the Thrombin Inhibition


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin Inhibition within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl901 b:37.0 occ:1.00 CL21 H:91U901 0.0 37.0 1.0 C29 H:91U901 1.8 33.9 1.0 C28 H:91U901 2.7 41.3 1.0 C30 H:91U901 2.7 26.2 1.0 O H:PHE227 3.2 19.1 1.0 O H:TRP215 3.3 23.1 1.0 N H:PHE227 3.5 14.3 1.0 CG1 H:VAL213 3.7 17.6 1.0 CA H:GLY226 3.7 18.0 1.0 C H:TRP215 3.8 25.9 1.0 N H:TRP215 3.8 20.3 1.0 N H:SER214 4.0 11.2 1.0 C H:GLY226 4.0 18.9 1.0 C27 H:91U901 4.0 39.4 1.0 C25 H:91U901 4.0 30.0 1.0 C H:PHE227 4.1 18.0 1.0 CB H:ALA190 4.1 19.6 1.0 CZ H:TYR228 4.1 16.6 1.0 CA H:TRP215 4.3 26.2 1.0 OH H:TYR228 4.3 17.2 1.0 CE1 H:TYR228 4.3 19.4 1.0 CE2 H:TYR228 4.4 17.8 1.0 CA H:PHE227 4.4 19.5 1.0 C26 H:91U901 4.5 28.7 1.0 C H:SER214 4.5 21.2 1.0 N H:GLY216 4.5 18.7 1.0 CA H:VAL213 4.6 13.0 1.0 C H:VAL213 4.6 12.3 1.0 CB H:VAL213 4.7 22.5 1.0 OD1 H:ASP189 4.7 25.1 1.0 CD1 H:TYR228 4.8 21.8 1.0 CA H:SER214 4.8 11.6 1.0 CD2 H:TYR228 4.9 10.4 1.0 O H:HOH1001 4.9 18.3 1.0 CA H:GLY216 5.0 24.6 1.0 O H:GLY226 5.0 16.3 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