Bromine in the structure of Crystal Structure of the Human BACE1 Catalytic Domain in Complex With N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide (pdb 2zjl)

The binding sites of Bromine atom in the structure of Crystal Structure of the Human BACE1 Catalytic Domain in Complex With N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide (pdb code 2zjl). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2zjl structure was solved by M.RANDAL, M.B.LAM, W.LU, M.J.ROMANOWSKI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.1 Space group P6122 a (A) 104.091 b (A) 104.091 c (A) 167.980 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 25.8 Rfree (%) 29.1 Bromine Binding Sites: Bromine binding site 1 out of 1 in 2zjl Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2zjl. 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: Gln12, A: Gly13, A: Tyr14, A: Leu30, A: Val31, A: Asp32, A: Ser229, A: Gly230, A: F1l449, A: Hoh457, A: Hoh506, conact list: Atom Atom Distance (A) Br O A:Gln12 4.83 Br C A:Gly13 4.80 Br CA A:Gly13 4.19 Br O A:Tyr14 4.57 Br N A:Tyr14 4.54 Br CB A:Leu30 3.82 Br CD1 A:Leu30 4.43 Br CD2 A:Leu30 4.14 Br C A:Leu30 4.60 Br CG A:Leu30 4.34 Br CA A:Leu30 4.64 Br O A:Val31 3.50 Br N A:Val31 4.31 Br C A:Val31 4.06 Br CA A:Val31 4.88 Br N A:Asp32 4.52 Br CB A:Asp32 4.06 Br OD1 A:Asp32 4.63 Br CG A:Asp32 4.45 Br CA A:Asp32 4.38 Br O A:Ser229 4.17 Br C A:Ser229 4.55 Br O A:Gly230 4.45 Br N A:Gly230 4.32 Br C A:Gly230 4.47 Br CA A:Gly230 3.55 Br C19 A:F1l449 4.17 Br BR29 A:F1l449 0.00 Br C24 A:F1l449 4.68 Br C20 A:F1l449 2.86 Br C23 A:F1l449 4.17 Br C22 A:F1l449 2.85 Br C21 A:F1l449 1.89 Br O A:Hoh457 3.20 Br O A:Hoh506 4.34 interactive model: