Bromine in the structure of Crystal Structure of Bace With Compound 12 (pdb 3udp)

The binding sites of Bromine atom in the structure of Crystal Structure of Bace With Compound 12 (pdb code 3udp). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3udp structure was solved by I.V.EFREMOV, F.F.VAJDOS, K.BORZILLERI, S.CAPETTA, P.DORFF, J.DUTRA, M.MANSOUR, C.OBORSKI, T.O'CONNELL, T.J.O'SULLIVAN, J.PANDIT, H.WANG, J.WITHKA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 24.8-1.9 Space group C2221 a (A) 74.504 b (A) 103.865 c (A) 98.462 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.1 Rfree (%) 27.5 Bromine Binding Sites: Bromine binding site 1 out of 1 in 3udp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3udp. 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: Gly34, A: Ser35, A: Ser36, A: Val69, A: Tyr71, A: Ile126, A: Arg128, A: 09d501, A: Hoh635, conact list: Atom Atom Distance (A) Br O A:Gly34 4.51 Br CB A:Ser35 4.10 Br CA A:Ser35 4.33 Br N A:Ser36 4.98 Br CG1 A:Val69 4.49 Br CD1 A:Tyr71 4.89 Br CE1 A:Tyr71 4.34 Br O A:Ile126 3.45 Br CB A:Ile126 4.32 Br CD1 A:Ile126 4.25 Br C A:Ile126 4.53 Br CG1 A:Ile126 4.45 Br CZ A:Arg128 4.20 Br NE A:Arg128 4.90 Br NH2 A:Arg128 4.29 Br NH1 A:Arg128 3.94 Br C9 A:09d501 4.13 Br C12 A:09d501 1.90 Br C11 A:09d501 4.67 Br C6 A:09d501 2.87 Br C5 A:09d501 4.15 Br C7 A:09d501 2.82 Br BR2 A:09d501 0.00 Br O A:Hoh635 3.18 interactive model: