Bromine in PDB 6ysj: Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10)

All present enzymatic activity of Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10):
3.4.21.5;

The structure of Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10), PDB code: 6ysj was solved by W.Scanlan, A.Heine, G.Klebe, N.Abazi, A.Paulus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.49 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.451, 71.379, 72.448, 90, 100.34, 90
R / Rfree (%)	13.4 / 16.8

The structure of Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10) also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Bromine atom in the Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10) (pdb code 6ysj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10), PDB code: 6ysj:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10)


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 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10) within 5.0Å range: probe atom residue distance (Å) B Occ H:Br305 b:18.9 occ:0.65 BR H:47A305 0.0 18.9 0.7 C1 H:47A305 1.9 22.4 1.0 HG13 H:VAL213 2.8 19.1 1.0 C2 H:47A305 2.8 23.9 1.0 C H:47A305 2.8 24.5 1.0 HA3 H:GLY226 3.0 15.8 1.0 HB3 H:ALA190 3.1 21.3 1.0 H H:PHE227 3.2 14.8 1.0 HH H:TYR228 3.4 17.7 1.0 O H:PHE227 3.4 12.5 1.0 HA2 H:GLY226 3.5 15.8 1.0 H H:SER214 3.6 15.2 1.0 N H:PHE227 3.6 12.3 1.0 CA H:GLY226 3.6 13.2 1.0 O H:TRP215 3.6 14.7 1.0 CZ H:TYR228 3.7 12.2 1.0 CG1 H:VAL213 3.7 15.9 1.0 HG12 H:VAL213 3.8 19.1 1.0 OH H:TYR228 3.8 14.8 1.0 H H:TRP215 3.8 15.8 1.0 C H:GLY226 3.8 12.3 1.0 HA H:VAL213 3.9 14.8 1.0 CE1 H:TYR228 4.0 13.0 1.0 CB H:ALA190 4.0 17.7 1.0 CE2 H:TYR228 4.0 12.2 1.0 C3 H:47A305 4.1 25.1 1.0 C5 H:47A305 4.1 25.7 1.0 C H:TRP215 4.2 15.0 1.0 C H:PHE227 4.2 12.5 1.0 HE1 H:TYR228 4.2 15.6 1.0 N H:SER214 4.2 12.7 1.0 HB2 H:ALA190 4.2 21.3 1.0 HG11 H:VAL213 4.2 19.1 1.0 N H:TRP215 4.3 13.2 1.0 HE2 H:TYR228 4.3 14.7 1.0 HB1 H:ALA190 4.3 21.3 1.0 OD1 H:ASP189 4.4 16.3 1.0 H H:ALA190 4.4 18.2 1.0 O H:HOH450 4.5 15.5 1.0 CA H:PHE227 4.5 12.7 1.0 HG22 H:VAL213 4.5 19.0 1.0 CA H:VAL213 4.5 12.4 1.0 CD1 H:TYR228 4.5 12.3 1.0 CD2 H:TYR228 4.6 11.6 1.0 CB H:VAL213 4.6 13.8 1.0 C4 H:47A305 4.7 27.4 1.0 CA H:TRP215 4.7 14.3 1.0 C H:VAL213 4.7 12.7 1.0 HA3 H:GLY216 4.8 19.4 1.0 O H:GLY226 4.8 12.6 1.0 CG H:TYR228 4.8 11.7 1.0 HA H:TRP215 4.9 17.2 1.0 N H:GLY216 4.9 15.6 1.0 C H:SER214 4.9 13.8 1.0 N H:GLY226 4.9 14.1 1.0

Bromine binding site 2 out of 2 in the Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10) within 5.0Å range: probe atom residue distance (Å) B Occ H:Br306 b:25.0 occ:0.70 BR H:47A306 0.0 25.0 0.7 C1 H:47A306 1.9 22.1 0.7 C H:47A306 2.8 23.7 0.7 C2 H:47A306 2.8 22.8 0.7 HA H:ASN98 3.2 20.0 1.0 HG H:LEU99 3.3 25.0 1.0 HG21 H:ILE174 3.5 19.6 1.0 CD2 H:TRP215 3.5 15.7 1.0 CG H:TRP215 3.7 14.3 1.0 CE2 H:TRP215 3.7 16.3 1.0 O H:ASN98 3.8 16.8 1.0 CE3 H:TRP215 3.8 17.5 1.0 C H:ASN98 3.9 15.8 1.0 HD12 H:ILE174 3.9 28.6 1.0 HB2 H:TRP215 4.0 17.3 1.0 HG13 H:ILE174 4.0 25.0 1.0 CA H:ASN98 4.0 16.6 1.0 CD1 H:TRP215 4.0 15.2 1.0 NE1 H:TRP215 4.1 15.9 1.0 HE3 H:TRP215 4.1 21.1 1.0 HD12 H:LEU99 4.1 24.0 1.0 C5 H:47A306 4.1 24.2 0.7 C3 H:47A306 4.1 23.0 0.7 HB2 H:LEU99 4.1 22.0 1.0 CG H:LEU99 4.1 20.8 1.0 HB3 H:TRP215 4.2 17.3 1.0 CB H:TRP215 4.2 14.4 1.0 CZ3 H:TRP215 4.3 18.9 1.0 CZ2 H:TRP215 4.3 17.8 1.0 CG2 H:ILE174 4.3 16.3 1.0 HG23 H:ILE174 4.4 19.6 1.0 CD1 H:LEU99 4.5 20.0 1.0 O H:HOH570 4.5 49.5 1.0 HD13 H:LEU99 4.5 24.0 1.0 CH2 H:TRP215 4.5 18.5 1.0 HD1 H:TRP215 4.5 18.3 1.0 N H:LEU99 4.6 16.4 1.0 HE1 H:TRP215 4.6 19.1 1.0 CB H:LEU99 4.6 18.3 1.0 HB2 H:ASN98 4.6 19.7 1.0 C4 H:47A306 4.6 24.6 0.7 CD1 H:ILE174 4.7 23.8 1.0 O H:GLU97A 4.7 24.7 1.0 CG1 H:ILE174 4.7 20.8 1.0 HZ3 H:TRP215 4.8 22.7 1.0 HZ2 H:TRP215 4.8 21.3 1.0 HD11 H:ILE174 4.9 28.6 1.0 CB H:ASN98 4.9 16.4 1.0 H H:LEU99 4.9 19.7 1.0 HG22 H:ILE174 5.0 19.6 1.0 N H:ASN98 5.0 18.1 1.0

W.Scanlan, A.Heine, G.Klebe. Thrombin in Complex with 2-Amino-1-(4-Bromophenyl)Ethan-1-One (J10) To Be Published.