Chlorine in PDB 6fjt: 4-Chloro-Benzamidine in Complex with Thrombin

All present enzymatic activity of 4-Chloro-Benzamidine in Complex with Thrombin:
3.4.21.5;

The structure of 4-Chloro-Benzamidine in Complex with Thrombin, PDB code: 6fjt was solved by N.Abazi, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.47 / 1.27
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.200, 71.319, 72.435, 90.00, 100.31, 90.00
R / Rfree (%)	13.3 / 15.1

The structure of 4-Chloro-Benzamidine in Complex with Thrombin also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the 4-Chloro-Benzamidine in Complex with Thrombin (pdb code 6fjt). 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 4-Chloro-Benzamidine in Complex with Thrombin, PDB code: 6fjt:

Chlorine binding site 1 out of 1 in the 4-Chloro-Benzamidine in Complex with Thrombin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 4-Chloro-Benzamidine in Complex with Thrombin within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl303 b:17.2 occ:0.92 CL H:DKQ303 0.0 17.2 0.9 C4 H:DKQ303 1.7 18.3 0.9 C5 H:DKQ303 2.7 19.0 0.9 C3 H:DKQ303 2.7 19.0 0.9 HG13 H:VAL213 2.8 18.0 1.0 HA3 H:GLY226 2.9 15.9 1.0 HB3 H:ALA190 3.0 20.7 1.0 H H:PHE227 3.1 15.3 1.0 HA2 H:GLY226 3.4 15.9 1.0 O H:PHE227 3.5 12.6 1.0 CA H:GLY226 3.5 13.3 1.0 O H:TRP215 3.5 15.3 1.0 N H:PHE227 3.5 12.7 1.0 H H:SER214 3.7 14.7 1.0 CG1 H:VAL213 3.7 15.0 1.0 CZ H:TYR228 3.7 12.6 1.0 OH H:TYR228 3.8 14.0 1.0 C H:GLY226 3.8 12.6 1.0 H H:TRP215 3.8 17.3 1.0 HG12 H:VAL213 3.9 18.0 1.0 HA H:VAL213 3.9 14.4 1.0 CB H:ALA190 3.9 17.3 1.0 HH H:TYR228 4.0 16.8 1.0 C6 H:DKQ303 4.0 20.0 0.9 C2 H:DKQ303 4.0 20.3 0.9 CE1 H:TYR228 4.0 12.3 1.0 HB2 H:ALA190 4.0 20.7 1.0 CE2 H:TYR228 4.1 12.5 1.0 C H:TRP215 4.1 14.9 1.0 HG11 H:VAL213 4.2 18.0 1.0 HE1 H:TYR228 4.2 14.8 1.0 C H:PHE227 4.2 12.1 1.0 N H:TRP215 4.3 14.4 1.0 OD1 H:ASP189 4.3 15.4 1.0 HB1 H:ALA190 4.3 20.7 1.0 N H:SER214 4.3 12.3 1.0 HE2 H:TYR228 4.3 15.0 1.0 H H:ALA190 4.4 17.9 1.0 HG22 H:VAL213 4.4 17.0 1.0 O H:HOH465 4.5 14.4 1.0 CA H:PHE227 4.5 12.7 1.0 C1 H:DKQ303 4.5 21.6 0.9 CA H:VAL213 4.6 12.0 1.0 CD1 H:TYR228 4.6 12.0 1.0 CB H:VAL213 4.7 13.2 1.0 CD2 H:TYR228 4.7 11.5 1.0 HA3 H:GLY216 4.7 20.2 1.0 CA H:TRP215 4.8 14.7 1.0 O H:GLY226 4.8 12.8 1.0 C H:VAL213 4.8 12.4 1.0 N H:GLY226 4.9 14.3 1.0 N H:GLY216 4.9 15.7 1.0 CG H:TYR228 4.9 11.2 1.0 HA H:TRP215 4.9 17.6 1.0 CA H:ALA190 5.0 16.4 1.0 C H:SER214 5.0 14.1 1.0

A.Abazi, A.Heine, G.Klebe. 4-Chloro-Benzamidine in Complex with Thrombin To Be Published.