Bromine in the structure of Crystal Structure of Hcv NS3/NS4A Protease Complexed With Bi 201335 (pdb 3p8n)

The binding sites of Bromine atom in the structure of Crystal Structure of Hcv NS3/NS4A Protease Complexed With Bi 201335 (pdb code 3p8n). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3p8n structure was solved by C.T.LEMKE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 40.0-1.9 Space group P61 a (A) 94.874 b (A) 94.874 c (A) 81.880 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 20.3 Rfree (%) 24.2 Bromine Binding Sites: Bromine binding site 1 out of 2 in 3p8n Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3p8n. 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: Val78, A: Asp79, A: Gln80, A: Asp81, A: Arg155, A: L4t188, A: Hoh223, A: Hoh259, A: Hoh262, conact list: Atom Atom Distance (A) Br O A:Val78 5.00 Br O A:Asp79 3.00 Br C A:Asp79 3.94 Br O A:Gln80 4.18 Br N A:Gln80 4.46 Br C A:Gln80 3.93 Br CA A:Gln80 4.10 Br N A:Asp81 4.20 Br CB A:Asp81 4.04 Br CA A:Asp81 4.77 Br CD A:Arg155 4.24 Br CZ A:Arg155 4.33 Br NE A:Arg155 4.48 Br NH1 A:Arg155 3.84 Br C38 A:L4t188 2.84 Br C36 A:L4t188 4.46 Br BR44 A:L4t188 0.00 Br C46 A:L4t188 4.45 Br C48 A:L4t188 4.79 Br C40 A:L4t188 4.85 Br C42 A:L4t188 2.94 Br O45 A:L4t188 3.02 Br C41 A:L4t188 4.22 Br C43 A:L4t188 1.92 Br N37 A:L4t188 3.10 Br C39 A:L4t188 4.25 Br O A:Hoh223 3.57 Br O A:Hoh259 3.88 Br O A:Hoh262 4.21 interactive model: Bromine binding site 2 out of 2 in 3p8n Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3p8n. 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: Val78, B: Asp79, B: Gln80, B: Asp81, B: Arg155, B: L4t188, B: Hoh266, conact list: Atom Atom Distance (A) Br O B:Val78 5.00 Br O B:Asp79 3.04 Br C B:Asp79 3.98 Br O B:Gln80 4.06 Br NE2 B:Gln80 4.62 Br N B:Gln80 4.45 Br C B:Gln80 3.85 Br CA B:Gln80 4.05 Br N B:Asp81 4.12 Br CB B:Asp81 4.02 Br CA B:Asp81 4.71 Br CD B:Arg155 4.16 Br CZ B:Arg155 4.35 Br NE B:Arg155 4.46 Br NH1 B:Arg155 3.88 Br C38 B:L4t188 2.85 Br C36 B:L4t188 4.49 Br BR44 B:L4t188 0.00 Br C46 B:L4t188 4.46 Br C48 B:L4t188 4.83 Br C40 B:L4t188 4.86 Br C42 B:L4t188 2.94 Br O45 B:L4t188 3.03 Br C41 B:L4t188 4.22 Br C43 B:L4t188 1.91 Br N37 B:L4t188 3.13 Br C39 B:L4t188 4.27 Br O B:Hoh266 3.52 interactive model: