Bromine in the structure of Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid (pdb 3esc)

The binding sites of Bromine atom in the structure of Cut-2A; Ncn-Pt-Pincer-Cutinase Hybrid (pdb code 3esc). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3esc structure was solved by L.RUTTEN, J.P.B.A.MANNIE, M.LUTZ, P.GROS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 44.0-1.2 Space group P63 a (A) 83.949 b (A) 83.949 c (A) 55.771 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 16.6 Rfree (%) 19.4 Bromine Binding Sites: Bromine binding site 1 out of 2 in 3esc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3esc. 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: Sxc215, A: Hoh553, A: Hoh565, conact list: Atom Atom Distance (A) Br S1 A:Sxc215 3.51 Br S1 A:Sxc215 4.43 Br C9 A:Sxc215 3.62 Br C9 A:Sxc215 3.78 Br C12 A:Sxc215 3.77 Br C12 A:Sxc215 2.88 Br PD1 A:Sxc215 2.44 Br PD1 A:Sxc215 3.25 Br C1 A:Sxc215 4.46 Br C1 A:Sxc215 4.47 Br BR1 A:Sxc215 0.00 Br BR1 A:Sxc215 3.30 Br S2 A:Sxc215 3.51 Br S2 A:Sxc215 3.75 Br C10 A:Sxc215 4.90 Br O A:Hoh553 4.83 Br O A:Hoh565 4.39 interactive model: Bromine binding site 2 out of 2 in 3esc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3esc. 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: Sxc215, A: Hoh522, A: Hoh565, conact list: Atom Atom Distance (A) Br S1 A:Sxc215 4.43 Br S1 A:Sxc215 3.45 Br C9 A:Sxc215 3.82 Br C9 A:Sxc215 3.82 Br C12 A:Sxc215 4.13 Br PD1 A:Sxc215 3.37 Br PD1 A:Sxc215 2.43 Br C1 A:Sxc215 4.54 Br C1 A:Sxc215 4.38 Br BR1 A:Sxc215 3.30 Br BR1 A:Sxc215 0.00 Br S2 A:Sxc215 3.83 Br S2 A:Sxc215 3.56 Br O A:Hoh522 4.98 Br O A:Hoh565 3.23 interactive model: