Chlorine in PDB 2zc9: Thrombin in Complex with Inhibitor

All present enzymatic activity of Thrombin in Complex with Inhibitor:
3.4.21.5;

The structure of Thrombin in Complex with Inhibitor, PDB code: 2zc9 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 / 1.58
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.400, 71.300, 72.900, 90.00, 100.70, 90.00
R / Rfree (%)	18.8 / 23.3

The structure of Thrombin in Complex with Inhibitor also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Thrombin in Complex with Inhibitor (pdb code 2zc9). 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 in Complex with Inhibitor, PDB code: 2zc9:

Chlorine binding site 1 out of 1 in the Thrombin in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1501 b:13.8 occ:1.00 CL1 H:22U1501 0.0 13.8 1.0 C12 H:22U1501 1.8 15.1 1.0 C13 H:22U1501 2.7 14.3 1.0 C11 H:22U1501 2.8 14.9 1.0 O H:TRP215 3.4 10.9 1.0 O H:PHE227 3.4 9.1 1.0 N H:PHE227 3.6 9.4 1.0 CA H:GLY226 3.7 10.9 1.0 CG1 H:VAL213 3.8 8.9 1.0 N H:TRP215 3.8 11.1 1.0 C H:TRP215 3.8 14.1 1.0 CB H:ALA190 3.9 11.4 1.0 N H:SER214 4.0 7.5 1.0 C14 H:22U1501 4.0 17.0 1.0 C H:GLY226 4.0 9.3 1.0 C10 H:22U1501 4.1 10.5 1.0 CZ H:TYR228 4.1 11.3 1.0 C H:PHE227 4.2 9.3 1.0 OH H:TYR228 4.3 13.9 1.0 CA H:TRP215 4.3 11.4 1.0 CE2 H:TYR228 4.4 10.9 1.0 CE1 H:TYR228 4.5 9.5 1.0 OD1 H:ASP189 4.5 13.4 1.0 C H:SER214 4.5 12.1 1.0 C15 H:22U1501 4.5 15.0 1.0 CA H:PHE227 4.6 7.3 1.0 N H:GLY216 4.6 14.8 1.0 CA H:VAL213 4.6 6.2 1.0 C H:VAL213 4.6 9.1 1.0 CB H:VAL213 4.8 8.6 1.0 O H:HOH2115 4.8 13.2 1.0 CA H:SER214 4.8 11.5 1.0 CD2 H:TYR228 4.9 9.0 1.0 CD1 H:TYR228 4.9 9.1 1.0 CA H:ALA190 5.0 12.3 1.0 CA H:GLY216 5.0 13.3 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