Bromine in PDB 1a3e: Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2

All present enzymatic activity of Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2:
3.4.21.5;

The structure of Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2, PDB code: 1a3e was solved by E.Skordalakes, S.Elgendy, C.A.Goodwin, D.Green, M.F.Scullly, V.V.Kakkar, J.M.Freyssinet, G.Dodson, J.Deadman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.204, 72.041, 73.012, 90.00, 100.93, 90.00
R / Rfree (%)	17 / 22

The binding sites of Bromine atom in the Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2 (pdb code 1a3e). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2, PDB code: 1a3e:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2 within 5.0Å range: probe atom residue distance (Å) B Occ H:Br1 b:48.8 occ:0.50 BR1 H:T161 0.0 48.8 0.5 C1 H:T161 1.8 27.6 1.0 BR2 H:T161 2.5 63.9 0.5 C2 H:T161 2.6 22.0 1.0 O H:HOH425 2.8 38.0 1.0 O H:HOH352 2.8 41.2 1.0 C3 H:T161 3.4 30.1 1.0 C H:TRP215 3.4 16.9 1.0 O H:TRP215 3.4 14.9 1.0 CG1 H:VAL213 3.7 10.2 1.0 N H:GLY216 3.7 15.5 1.0 CA H:TRP215 3.9 14.7 1.0 N H:TRP215 4.1 12.7 1.0 CB H:ALA190 4.1 17.6 1.0 CA H:GLY216 4.2 17.5 1.0 C H:SER214 4.6 11.7 1.0 O H:ALA190 4.7 17.9 1.0 C H:ALA190 4.7 16.5 1.0 C4 H:T161 4.8 25.0 1.0 O H:PHE227 4.9 12.8 1.0 O H:HOH328 4.9 37.9 1.0 N H:SER214 4.9 10.1 1.0 CA H:GLY226 4.9 14.5 1.0 O H:SER214 4.9 13.5 1.0 N H:CYS191 5.0 19.1 1.0 N5 H:T161 5.0 22.9 1.0

Bromine binding site 2 out of 2 in the Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Complex of Human Alpha-Thrombin with the Bifunctional Boronate Inhibitor BOROLOG2 within 5.0Å range: probe atom residue distance (Å) B Occ H:Br1 b:63.9 occ:0.50 BR2 H:T161 0.0 63.9 0.5 C1 H:T161 1.7 27.6 1.0 C2 H:T161 2.4 22.0 1.0 BR1 H:T161 2.5 48.8 0.5 O H:HOH352 2.7 41.2 1.0 O H:GLY219 3.5 25.4 1.0 O H:ALA190 3.7 17.9 1.0 CA H:GLY216 3.8 17.5 1.0 C3 H:T161 3.8 30.1 1.0 O H:HOH328 3.8 37.9 1.0 N H:GLY216 3.9 15.5 1.0 CA H:CYS191 4.1 22.2 1.0 C H:ALA190 4.2 16.5 1.0 C H:GLY216 4.2 20.8 1.0 O H:GLY216 4.2 22.3 1.0 SG H:CYS220 4.2 20.9 1.0 C H:TRP215 4.4 16.9 1.0 N H:CYS191 4.4 19.1 1.0 C H:CYS191 4.5 26.5 1.0 C H:GLY219 4.6 25.9 1.0 O H:TRP215 4.7 14.9 1.0 OD2 H:ASP189 4.8 22.9 1.0 N H:GLU192 4.8 25.9 1.0 O H:HOH425 5.0 38.0 1.0 CA H:CYS220 5.0 21.7 1.0

E.Skordalakes, S.Elgendy, C.A.Goodwin, D.Green, M.F.Scully, V.V.Kakkar, J.M.Freyssinet, G.Dodson, J.J.Deadman. Bifunctional Peptide Boronate Inhibitors of Thrombin: Crystallographic Analysis of Inhibition Enhanced By Linkage to An Exosite 1 Binding Peptide. Biochemistry V. 37 14420 1998.
ISSN: ISSN 0006-2960
PubMed: 9772168
DOI: 10.1021/BI980225A