Bromine in the structure of Crystal Structure of Human Alpha Thrombin in Complex With Benzothiophene Inhibitor 4 (pdb 1d3d)

The binding sites of Bromine atom in the structure of Crystal Structure of Human Alpha Thrombin in Complex With Benzothiophene Inhibitor 4 (pdb code 1d3d). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1d3d structure was solved by N.Y.CHIRGADZE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.0 Space group C121 a (A) 71.110 b (A) 71.888 c (A) 73.321 alpha (°) 90.00 beta (°) 100.60 gamma (°) 90.00 Rfactor (%) 17.5 Rfree (%) 22.3 Bromine Binding Sites: Bromine binding site 1 out of 1 in 1d3d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1d3d. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: His79, B: Tyr83, B: Trp86, B: Leu132, B: Bzt400, conact list: Atom Atom Distance (A) Br CB B:His79 3.99 Br CD2 B:His79 4.27 Br CG B:His79 4.20 Br CB B:Tyr83 4.84 Br CE2 B:Tyr83 3.67 Br CD1 B:Tyr83 3.76 Br CD2 B:Tyr83 3.84 Br CZ B:Tyr83 3.55 Br CE1 B:Tyr83 3.59 Br CG B:Tyr83 3.89 Br OH B:Tyr83 4.14 Br CE3 B:Trp86 4.66 Br CZ3 B:Trp86 4.16 Br CZ2 B:Trp86 4.70 Br CH2 B:Trp86 4.19 Br CD1 B:Leu132 3.83 Br CD2 B:Leu132 4.39 Br CG B:Leu132 4.43 Br N2 B:Bzt400 4.21 Br C11 B:Bzt400 4.63 Br BR1 B:Bzt400 0.00 Br C31 B:Bzt400 3.40 Br C32 B:Bzt400 1.81 Br C13 B:Bzt400 4.09 Br C19 B:Bzt400 2.88 Br C15 B:Bzt400 2.72 Br C26 B:Bzt400 3.98 Br C21 B:Bzt400 4.14 interactive model: