Bromine in the structure of Cruzain in Complex With A Non-Covalent Ligand (pdb 3kku)

The binding sites of Bromine atom in the structure of Cruzain in Complex With A Non-Covalent Ligand (pdb code 3kku). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3kku structure was solved by R.S.FERREIRA, O.EIDAM, B.K.SHOICHET, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.7-1.3 Space group P6522 a (A) 82.978 b (A) 82.978 c (A) 101.733 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 11.5 Rfree (%) 14.4 Bromine Binding Sites: Bromine binding site 1 out of 1 in 3kku Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3kku. 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: A: Trp26, A: Gly66, A: Leu67, A: Met68, A: Ala138, A: His162, A: Gly163, A: B95216, A: Hoh292, conact list: Atom Atom Distance (A) Br CB A:Trp26 4.82 Br O A:Gly66 4.04 Br CD2 A:Leu67 4.21 Br CA A:Leu67 4.54 Br N A:Met68 4.66 Br CE A:Met68 3.60 Br SD A:Met68 3.31 Br N A:Ala138 4.89 Br CB A:Ala138 3.63 Br CA A:Ala138 4.21 Br O A:His162 4.38 Br C A:His162 4.35 Br N A:Gly163 4.15 Br CA A:Gly163 4.11 Br BRAB A:B95216 0.00 Br CAD A:B95216 4.63 Br CAR A:B95216 4.77 Br CAC A:B95216 4.13 Br OAQ A:B95216 3.07 Br CAU A:B95216 2.86 Br CAS A:B95216 1.89 Br CAH A:B95216 4.15 Br CAG A:B95216 2.83 Br CAM A:B95216 3.27 Br O A:Hoh292 4.73 interactive model: