Bromine in PDB 6y02: Thrombin in Complex with 13K

All present enzymatic activity of Thrombin in Complex with 13K:
3.4.21.5;

The structure of Thrombin in Complex with 13K, PDB code: 6y02 was solved by A.Sandner, 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)	43.55 / 1.48
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.131, 71.404, 72.892, 90, 100.51, 90
R / Rfree (%)	13.9 / 16.4

The structure of Thrombin in Complex with 13K also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Bromine atom in the Thrombin in Complex with 13K (pdb code 6y02). 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 13K, PDB code: 6y02:

Bromine binding site 1 out of 1 in the Thrombin in Complex with 13K


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 13K within 5.0Å range: probe atom residue distance (Å) B Occ H:Br306 b:24.9 occ:1.00 BR H:O5Z306 0.0 24.9 1.0 C18 H:O5Z306 1.9 23.7 1.0 HG13 H:VAL213 2.8 19.6 1.0 O2 H:O5Z306 2.8 22.8 1.0 C17 H:O5Z306 3.0 25.1 1.0 H H:PHE227 3.1 16.3 1.0 HB3 H:ALA190 3.2 23.4 1.0 HA3 H:GLY226 3.3 17.3 1.0 H H:SER214 3.3 16.2 1.0 O H:TRP215 3.4 15.5 1.0 O H:PHE227 3.4 13.8 1.0 H H:TRP215 3.5 18.5 1.0 HA2 H:GLY226 3.6 17.3 1.0 N H:PHE227 3.6 13.6 1.0 CG1 H:VAL213 3.7 16.4 1.0 CA H:GLY226 3.8 14.4 1.0 HG12 H:VAL213 3.8 19.6 1.0 N H:TRP215 3.8 15.4 1.0 C H:TRP215 3.8 16.3 1.0 HA H:VAL213 3.9 16.8 1.0 N H:SER214 4.0 13.5 1.0 C15 H:O5Z306 4.0 22.4 1.0 C H:GLY226 4.0 13.7 1.0 CB H:ALA190 4.1 19.5 1.0 CZ H:TYR228 4.1 16.4 1.0 C16 H:O5Z306 4.1 25.0 1.0 C H:PHE227 4.2 13.2 1.0 HG11 H:VAL213 4.2 19.6 1.0 HH H:TYR228 4.2 21.9 1.0 OH H:TYR228 4.2 18.3 1.0 HB1 H:ALA190 4.3 23.4 1.0 CA H:TRP215 4.3 15.9 1.0 HB2 H:ALA190 4.3 23.4 1.0 HA H:TRP215 4.4 19.1 1.0 CE2 H:TYR228 4.4 16.2 1.0 CE1 H:TYR228 4.4 15.3 1.0 HA3 H:GLY216 4.5 22.8 1.0 C H:SER214 4.5 13.9 1.0 CA H:VAL213 4.5 14.0 1.0 HG22 H:VAL213 4.5 19.7 1.0 CA H:PHE227 4.5 13.0 1.0 HE2 H:TYR228 4.6 19.4 1.0 HE1 H:TYR228 4.6 18.3 1.0 N H:GLY216 4.6 18.3 1.0 C H:VAL213 4.6 13.4 1.0 CB H:VAL213 4.6 14.7 1.0 OD1 H:ASP189 4.7 24.1 1.0 H H:ALA190 4.7 22.7 1.0 CA H:SER214 4.8 14.1 1.0 CD1 H:TYR228 4.9 13.6 1.0 CD2 H:TYR228 4.9 15.0 1.0 O H:HOH452 4.9 22.5 1.0 CA H:GLY216 5.0 19.0 1.0

A.Sandner, A.Heine, G.Klebe. Thrombin in Complex with 13K To Be Published.