Bromine in the structure of Squalene-Hopene Cyclase (pdb 1h3b)

The binding sites of Bromine atom in the structure of Squalene-Hopene Cyclase (pdb code 1h3b). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1h3b structure was solved by A.LENHART, D.J.REINERT, W.A.WEIHOFEN, J.D.AEBI, H.DEHMLOW, O.H.MORAND, G.E.SCHULZ, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 25.0-2.8 Space group P3221 a (A) 140.663 b (A) 140.663 c (A) 243.121 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 20.6 Rfree (%) 25 Bromine Binding Sites: Bromine binding site 1 out of 3 in 1h3b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1h3b. 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: Arg127, A: Phe129, A: Phe437, A: R46800, A: Hoh2004, A: Hoh2006, A: Hoh2023, conact list: Atom Atom Distance (A) Br CZ A:Arg127 4.04 Br NE A:Arg127 4.75 Br NH2 A:Arg127 4.44 Br NH1 A:Arg127 3.43 Br CB A:Phe129 4.92 Br CE2 A:Phe129 3.79 Br CD2 A:Phe129 3.51 Br CZ A:Phe129 4.91 Br CG A:Phe129 4.48 Br CB A:Phe437 4.78 Br CE2 A:Phe437 4.03 Br CD1 A:Phe437 3.73 Br CD2 A:Phe437 4.10 Br CZ A:Phe437 3.80 Br CE1 A:Phe437 3.65 Br CG A:Phe437 3.97 Br C7P A:R46800 4.12 Br C3P A:R46800 4.62 Br C5D A:R46800 2.80 Br C7D A:R46800 2.81 Br C6D A:R46800 1.82 Br C4D A:R46800 4.10 Br BR28 A:R46800 0.00 Br O A:Hoh2004 4.49 Br O A:Hoh2006 3.69 Br O A:Hoh2023 3.97 interactive model: Bromine binding site 2 out of 3 in 1h3b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1h3b. 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: Arg127, B: Phe129, B: Phe437, B: R46800, B: Hoh2006, B: Hoh2008, B: Hoh2031, conact list: Atom Atom Distance (A) Br CZ B:Arg127 4.14 Br NE B:Arg127 4.84 Br NH2 B:Arg127 4.53 Br NH1 B:Arg127 3.55 Br CE2 B:Phe129 3.78 Br CD2 B:Phe129 3.54 Br CZ B:Phe129 4.91 Br CG B:Phe129 4.54 Br CB B:Phe437 4.78 Br CE2 B:Phe437 4.08 Br CD1 B:Phe437 3.65 Br CD2 B:Phe437 4.15 Br CZ B:Phe437 3.79 Br CE1 B:Phe437 3.57 Br CG B:Phe437 3.96 Br C7P B:R46800 4.07 Br C3P B:R46800 4.58 Br C5D B:R46800 2.78 Br C7D B:R46800 2.77 Br C6D B:R46800 1.80 Br C4D B:R46800 4.07 Br BR28 B:R46800 0.00 Br O B:Hoh2006 4.60 Br O B:Hoh2008 3.86 Br O B:Hoh2031 3.87 interactive model: Bromine binding site 3 out of 3 in 1h3b Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1h3b. 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: C: Arg127, C: Phe129, C: Phe437, C: R46800, C: Hoh2003, C: Hoh2006, C: Hoh2008, C: Hoh2033, conact list: Atom Atom Distance (A) Br CD C:Arg127 5.00 Br CZ C:Arg127 4.01 Br NE C:Arg127 4.70 Br NH2 C:Arg127 4.42 Br NH1 C:Arg127 3.46 Br CB C:Phe129 4.85 Br CE2 C:Phe129 3.72 Br CD2 C:Phe129 3.43 Br CZ C:Phe129 4.84 Br CG C:Phe129 4.39 Br CB C:Phe437 4.78 Br CE2 C:Phe437 4.07 Br CD1 C:Phe437 3.72 Br CD2 C:Phe437 4.12 Br CZ C:Phe437 3.84 Br CE1 C:Phe437 3.66 Br CG C:Phe437 3.97 Br C7P C:R46800 4.09 Br C3P C:R46800 4.61 Br C5D C:R46800 2.80 Br C7D C:R46800 2.78 Br C6D C:R46800 1.82 Br C4D C:R46800 4.10 Br BR28 C:R46800 0.00 Br O C:Hoh2003 4.86 Br O C:Hoh2006 3.67 Br O C:Hoh2008 4.06 Br O C:Hoh2033 3.88 interactive model: