Chlorine in PDB 2zfp: Thrombin Inibition

All present enzymatic activity of Thrombin Inibition:
3.4.21.5;

The structure of Thrombin Inibition, PDB code: 2zfp 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 / 2.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.500, 71.300, 72.900, 90.00, 100.60, 90.00
R / Rfree (%)	18 / 30.9

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

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Thrombin Inibition (pdb code 2zfp). 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 Inibition, PDB code: 2zfp:

Chlorine binding site 1 out of 1 in the Thrombin Inibition


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin Inibition within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl801 b:27.7 occ:1.00 CL21 H:19U801 0.0 27.7 1.0 C29 H:19U801 1.8 30.2 1.0 C28 H:19U801 2.7 28.1 1.0 C30 H:19U801 2.8 16.6 1.0 O H:TRP215 3.3 8.2 1.0 N H:PHE227 3.4 8.9 1.0 O H:PHE227 3.4 13.7 1.0 CA H:GLY226 3.5 11.4 1.0 C H:TRP215 3.8 10.7 1.0 CG1 H:VAL213 3.8 6.3 1.0 C H:GLY226 3.8 13.2 1.0 CB H:ALA190 3.9 14.9 1.0 N H:TRP215 3.9 4.7 1.0 C27 H:19U801 4.0 20.1 1.0 C25 H:19U801 4.1 14.0 1.0 N H:SER214 4.1 6.6 1.0 CZ H:TYR228 4.1 7.2 1.0 C H:PHE227 4.2 20.1 1.0 OH H:TYR228 4.2 6.2 1.0 CA H:TRP215 4.3 13.7 1.0 CE1 H:TYR228 4.3 14.1 1.0 OD1 H:ASP189 4.4 13.3 1.0 CA H:PHE227 4.5 14.2 1.0 N H:GLY216 4.5 11.5 1.0 CE2 H:TYR228 4.5 4.9 1.0 C26 H:19U801 4.6 15.2 1.0 O H:HOH1015 4.6 14.1 1.0 C H:SER214 4.6 9.1 1.0 CA H:VAL213 4.7 9.3 1.0 C H:VAL213 4.8 7.1 1.0 CB H:VAL213 4.8 6.2 1.0 CD1 H:TYR228 4.8 9.2 1.0 N H:GLY226 4.9 13.3 1.0 O H:GLY226 4.9 12.1 1.0 CA H:ALA190 4.9 12.0 1.0 CA H:GLY216 4.9 13.3 1.0 CA H:SER214 5.0 11.3 1.0 CD2 H:TYR228 5.0 4.0 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