Bromine in the structure of Structures of Human Oxidosqualene Cyclase Inhibitors Bound to A Homolgous Enzyme (pdb 1h3a)

The binding sites of Bromine atom in the structure of Structures of Human Oxidosqualene Cyclase Inhibitors Bound to A Homolgous Enzyme (pdb code 1h3a). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1h3a 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) 25.0-2.9 Space group P3221 a (A) 140.904 b (A) 140.904 c (A) 243.832 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 24.8 Rfree (%) 27 Bromine Binding Sites: Bromine binding site 1 out of 3 in 1h3a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1h3a. 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: Pro263, A: Phe437, A: R04800, A: Hoh2019, A: Hoh2035, conact list: Atom Atom Distance (A) Br NH1 A:Arg127 4.33 Br CE2 A:Phe129 4.08 Br CD2 A:Phe129 4.33 Br CZ A:Phe129 4.67 Br CB A:Pro263 4.77 Br CG A:Pro263 4.10 Br CE2 A:Phe437 3.75 Br CD2 A:Phe437 3.83 Br C2D A:R04800 4.17 Br C5D A:R04800 2.85 Br C3D A:R04800 2.85 Br BR27 A:R04800 0.00 Br C6D A:R04800 4.18 Br C1D A:R04800 4.71 Br C4D A:R04800 1.86 Br O A:Hoh2019 3.63 Br O A:Hoh2035 3.56 interactive model: Bromine binding site 2 out of 3 in 1h3a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1h3a. 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: Pro263, B: Phe437, B: R04800, B: Hoh2034, conact list: Atom Atom Distance (A) Br NH1 B:Arg127 4.31 Br CE2 B:Phe129 4.05 Br CD2 B:Phe129 4.30 Br CZ B:Phe129 4.64 Br CB B:Pro263 4.81 Br CG B:Pro263 4.14 Br CE2 B:Phe437 3.72 Br CD2 B:Phe437 3.78 Br CZ B:Phe437 4.99 Br C2D B:R04800 4.17 Br C5D B:R04800 2.85 Br C3D B:R04800 2.85 Br BR27 B:R04800 0.00 Br C6D B:R04800 4.18 Br C1D B:R04800 4.71 Br C4D B:R04800 1.86 Br O B:Hoh2034 3.48 interactive model: Bromine binding site 3 out of 3 in 1h3a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1h3a. 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: Pro263, C: Phe437, C: R04800, C: Hoh2017, C: Hoh2038, conact list: Atom Atom Distance (A) Br NH1 C:Arg127 4.42 Br CE2 C:Phe129 3.96 Br CD2 C:Phe129 4.25 Br CZ C:Phe129 4.53 Br CB C:Pro263 4.73 Br CG C:Pro263 4.10 Br CE2 C:Phe437 3.79 Br CD2 C:Phe437 3.81 Br C2D C:R04800 4.17 Br C5D C:R04800 2.85 Br C3D C:R04800 2.85 Br BR27 C:R04800 0.00 Br C6D C:R04800 4.18 Br C1D C:R04800 4.71 Br C4D C:R04800 1.85 Br O C:Hoh2017 3.52 Br O C:Hoh2038 3.29 interactive model: