Bromine in PDB 6t54: Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative

All present enzymatic activity of Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative:
3.4.21.5;

The structure of Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative, PDB code: 6t54 was solved by K.Ngo, 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)	43.56 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.291, 71.383, 72.751, 90.00, 100.57, 90.00
R / Rfree (%)	13.8 / 17

The structure of Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Bromine atom in the Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative (pdb code 6t54). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative, PDB code: 6t54:

Bromine binding site 1 out of 1 in the Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative within 5.0Å range: probe atom residue distance (Å) B Occ H:Br307 b:23.9 occ:1.00 BR H:MJK307 0.0 23.9 1.0 C8 H:MJK307 1.9 18.6 1.0 C7 H:MJK307 2.9 20.0 1.0 OD1 H:ASP189 3.0 16.4 1.0 HB3 H:ALA190 3.1 17.9 1.0 HA3 H:GLY216 3.1 17.2 1.0 S H:MJK307 3.1 17.6 1.0 O H:HOH564 3.3 35.4 1.0 HA2 H:GLY226 3.4 16.2 1.0 O H:ALA190 3.4 16.9 1.0 OD2 H:ASP189 3.5 17.6 1.0 HA3 H:GLY226 3.5 16.2 1.0 CG H:ASP189 3.5 16.0 1.0 O H:HOH405 3.5 21.4 1.0 C H:ALA190 3.7 16.3 1.0 H H:ALA190 3.8 17.7 1.0 CA H:GLY226 3.9 13.5 1.0 CB H:ALA190 3.9 14.9 1.0 CA H:GLY216 4.0 14.4 1.0 HA H:CYS191 4.1 24.0 1.0 O H:TRP215 4.1 13.7 1.0 C6 H:MJK307 4.1 17.7 1.0 CA H:ALA190 4.1 15.3 1.0 N H:ALA190 4.2 14.7 1.0 HB1 H:ALA190 4.3 17.9 1.0 N H:GLY216 4.3 14.1 1.0 C5 H:MJK307 4.3 16.2 1.0 C H:TRP215 4.3 13.8 1.0 N H:CYS191 4.4 17.2 1.0 HA H:CYS220 4.4 21.0 1.0 O H:GLY219 4.4 20.3 1.0 HA2 H:GLY216 4.4 17.2 1.0 H H:PHE227 4.5 13.1 1.0 HB2 H:ALA190 4.6 17.9 1.0 CA H:CYS191 4.7 20.0 1.0 HG13 H:VAL213 4.7 14.5 1.0 H H:GLY216 4.7 16.9 1.0 N H:GLY226 4.8 14.9 1.0 CB H:ASP189 4.9 15.7 1.0 H H:CYS191 4.9 20.6 1.0 HB3 H:ASP189 5.0 18.9 1.0 O H:HOH455 5.0 14.9 1.0 C H:GLY216 5.0 16.8 1.0

K.Ngo, N.Abazi, A.Heine, G.Klebe. Thrombin in Complex with A D-Phe-Pro-2-Bromothiophene Derivative To Be Published.