Chlorine in PDB 6yqv: Thrombin in Complex with 5-Chlorothiophene-2-Sulfonamide (J94)

All present enzymatic activity of Thrombin in Complex with 5-Chlorothiophene-2-Sulfonamide (J94):
3.4.21.5;

The structure of Thrombin in Complex with 5-Chlorothiophene-2-Sulfonamide (J94), PDB code: 6yqv was solved by W.Scanlan, A.Heine, G.Klebe, N.Abazi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.556, 71.427, 72.541, 90, 100.37, 90
R / Rfree (%)	13.2 / 16.3

The structure of Thrombin in Complex with 5-Chlorothiophene-2-Sulfonamide (J94) also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Thrombin in Complex with 5-Chlorothiophene-2-Sulfonamide (J94) (pdb code 6yqv). 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 5-Chlorothiophene-2-Sulfonamide (J94), PDB code: 6yqv:

Chlorine binding site 1 out of 1 in the Thrombin in Complex with 5-Chlorothiophene-2-Sulfonamide (J94)


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 5-Chlorothiophene-2-Sulfonamide (J94) within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl308 b:20.5 occ:1.00 CL H:8K2308 0.0 20.5 1.0 C3 H:8K2308 1.7 20.7 1.0 HG13 H:VAL213 2.7 17.9 1.0 C2 H:8K2308 2.7 21.0 1.0 S1 H:8K2308 3.0 22.1 1.0 H H:PHE227 3.1 15.9 1.0 HA3 H:GLY226 3.1 16.8 1.0 HB3 H:ALA190 3.2 21.4 1.0 O H:PHE227 3.3 13.4 1.0 HA2 H:GLY226 3.4 16.8 1.0 O H:TRP215 3.4 15.4 1.0 H H:SER214 3.5 15.6 1.0 N H:PHE227 3.5 13.2 1.0 CG1 H:VAL213 3.6 14.9 1.0 CA H:GLY226 3.6 14.0 1.0 H H:TRP215 3.6 17.1 1.0 HG12 H:VAL213 3.6 17.9 1.0 HH H:TYR228 3.7 19.8 1.0 C H:GLY226 3.9 13.4 1.0 HA H:VAL213 3.9 15.1 1.0 CZ H:TYR228 3.9 14.8 1.0 C1 H:8K2308 3.9 23.3 1.0 C H:TRP215 4.0 14.7 1.0 OH H:TYR228 4.0 16.4 1.0 N H:TRP215 4.0 14.2 1.0 HG11 H:VAL213 4.1 17.9 1.0 C H:8K2308 4.1 24.6 1.0 CB H:ALA190 4.1 17.8 1.0 C H:PHE227 4.1 13.1 1.0 N H:SER214 4.1 13.0 1.0 CE1 H:TYR228 4.1 14.2 1.0 CE2 H:TYR228 4.2 14.6 1.0 HB2 H:ALA190 4.3 21.4 1.0 HE1 H:TYR228 4.3 17.1 1.0 HB1 H:ALA190 4.4 21.4 1.0 CA H:PHE227 4.4 13.1 1.0 HE2 H:TYR228 4.5 17.6 1.0 CA H:VAL213 4.5 12.6 1.0 OD1 H:ASP189 4.5 17.9 1.0 CA H:TRP215 4.5 14.8 1.0 HG22 H:VAL213 4.6 18.7 1.0 CB H:VAL213 4.6 14.4 1.0 HA3 H:GLY216 4.6 20.9 1.0 H H:ALA190 4.6 19.6 1.0 CD1 H:TYR228 4.7 13.5 1.0 HA H:TRP215 4.7 17.8 1.0 C H:VAL213 4.7 12.8 1.0 CD2 H:TYR228 4.7 13.2 1.0 C H:SER214 4.7 12.7 1.0 O H:HOH477 4.7 18.3 1.0 N H:GLY216 4.7 15.7 1.0 O H:GLY226 4.9 14.6 1.0 CG H:TYR228 5.0 12.1 1.0 N H:GLY226 5.0 14.6 1.0

W.Scanlan, A.Heine, G.Klebe. Thrombin in Complex with 5-Chlorothiophene-2-Sulfonamide (J94) To Be Published.