Bromine in PDB 1o6h: Squalene-Hopene Cyclase

All present enzymatic activity of Squalene-Hopene Cyclase:
5.4.99.17;

The structure of Squalene-Hopene Cyclase, PDB code: 1o6h 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. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.084, 141.084, 244.506, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 23.3

The binding sites of Bromine atom in the Squalene-Hopene Cyclase (pdb code 1o6h). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Squalene-Hopene Cyclase, PDB code: 1o6h:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Squalene-Hopene Cyclase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Squalene-Hopene Cyclase within 5.0Å range: probe atom residue distance (Å) B Occ A:Br800 b:50.4 occ:1.00 BR29 A:W37800 0.0 50.4 1.0 C4D A:W37800 1.8 50.4 1.0 C3D A:W37800 2.8 50.4 1.0 C5D A:W37800 2.8 50.4 1.0 CB A:ALA170 3.8 28.3 1.0 CG2 A:VAL440 3.9 28.1 1.0 CA A:ALA170 4.0 30.5 1.0 CE2 A:PHE434 4.0 48.1 1.0 CZ A:PHE129 4.1 30.4 1.0 C2D A:W37800 4.1 50.4 1.0 C6D A:W37800 4.2 50.4 1.0 O A:HOH2074 4.3 30.7 1.0 CE2 A:PHE129 4.5 30.4 1.0 C1D A:W37800 4.7 50.4 1.0 O A:ALA170 4.7 30.5 1.0 CG2 A:THR173 4.7 24.7 1.0 CD2 A:PHE434 4.8 48.1 1.0 CB A:THR173 4.8 24.7 1.0 C A:ALA170 4.9 30.5 1.0 O A:GLU439 4.9 76.8 1.0 CZ A:PHE434 4.9 48.1 1.0

Bromine binding site 2 out of 3 in the Squalene-Hopene Cyclase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Squalene-Hopene Cyclase within 5.0Å range: probe atom residue distance (Å) B Occ B:Br800 b:37.7 occ:1.00 BR29 B:W37800 0.0 37.7 1.0 C4D B:W37800 1.9 37.7 1.0 C5D B:W37800 2.8 37.7 1.0 C3D B:W37800 2.9 37.7 1.0 CB B:ALA170 3.7 21.4 1.0 CA B:ALA170 3.9 24.6 1.0 CG2 B:VAL440 3.9 23.0 1.0 CE2 B:PHE434 4.0 31.5 1.0 CZ B:PHE129 4.1 26.2 1.0 C6D B:W37800 4.2 37.7 1.0 O B:HOH2077 4.2 18.0 1.0 C2D B:W37800 4.2 37.7 1.0 CE2 B:PHE129 4.5 26.2 1.0 O B:ALA170 4.7 24.6 1.0 C1D B:W37800 4.7 37.7 1.0 CG2 B:THR173 4.8 16.4 1.0 C B:ALA170 4.8 24.6 1.0 CB B:THR173 4.8 16.4 1.0 CD2 B:PHE434 4.8 31.5 1.0 N B:ALA170 4.9 24.6 1.0 O B:GLU439 4.9 54.6 1.0 CZ B:PHE434 4.9 31.5 1.0 O B:HOH2075 4.9 22.6 1.0

Bromine binding site 3 out of 3 in the Squalene-Hopene Cyclase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Squalene-Hopene Cyclase within 5.0Å range: probe atom residue distance (Å) B Occ C:Br800 b:40.2 occ:1.00 BR29 C:W37800 0.0 40.2 1.0 C4D C:W37800 1.9 40.2 1.0 C5D C:W37800 2.8 40.2 1.0 C3D C:W37800 2.9 40.2 1.0 CB C:ALA170 3.7 11.4 1.0 CA C:ALA170 3.9 20.7 1.0 CG2 C:VAL440 3.9 14.6 1.0 CE2 C:PHE434 4.0 29.4 1.0 O C:HOH2074 4.0 15.9 1.0 CZ C:PHE129 4.1 19.4 1.0 C6D C:W37800 4.2 40.2 1.0 C2D C:W37800 4.2 40.2 1.0 CE2 C:PHE129 4.5 19.4 1.0 CG2 C:THR173 4.6 30.9 1.0 C1D C:W37800 4.7 40.2 1.0 O C:ALA170 4.7 20.7 1.0 CD2 C:PHE434 4.7 29.4 1.0 CB C:THR173 4.8 30.9 1.0 C C:ALA170 4.8 20.7 1.0 O C:HOH2073 4.9 30.1 1.0 CZ C:PHE434 4.9 29.4 1.0 O C:GLU439 4.9 49.3 1.0 N C:ALA170 4.9 20.7 1.0

A.Lenhart, D.J.Reinert, J.D.Aebi, H.Dehmlow, O.H.Morand, G.E.Schulz. Binding Structures and Potencies of Oxidosqualene Cyclase Inhibitors with the Homologous Squalene-Hopene Cyclase J.Med.Chem. V. 46 2083 2003.
ISSN: ISSN 0022-2623
PubMed: 12747780
DOI: 10.1021/JM0211218