Bromine in PDB 1cij: Haloalkane Dehalogenase Soaked with High Concentration of Bromide

All present enzymatic activity of Haloalkane Dehalogenase Soaked with High Concentration of Bromide:
3.8.1.5;

The structure of Haloalkane Dehalogenase Soaked with High Concentration of Bromide, PDB code: 1cij was solved by I.S.Ridder, H.J.Rozeboom, K.H.Kalk, B.W.Dijkstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.407, 71.964, 40.968, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 27.2

The binding sites of Bromine atom in the Haloalkane Dehalogenase Soaked with High Concentration of Bromide (pdb code 1cij). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Haloalkane Dehalogenase Soaked with High Concentration of Bromide, PDB code: 1cij:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Haloalkane Dehalogenase Soaked with High Concentration of Bromide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Haloalkane Dehalogenase Soaked with High Concentration of Bromide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:18.1 occ:1.00 O A:HOH611 3.0 14.4 1.0 NE1 A:TRP175 3.3 12.7 1.0 CA A:PRO223 3.3 10.7 1.0 N A:PRO223 3.5 11.0 1.0 NE1 A:TRP125 3.5 4.0 1.0 CG A:PRO223 3.7 13.2 1.0 CB A:PRO223 3.7 10.7 1.0 CG A:GLU56 3.8 12.4 1.0 CG2 A:VAL226 3.8 4.2 1.0 C A:PHE222 3.8 11.8 1.0 CD1 A:TRP125 3.9 3.0 1.0 CB A:GLU56 3.9 10.2 1.0 CE1 A:PHE172 4.0 15.2 1.0 O A:PHE222 4.0 9.7 1.0 CD A:PRO223 4.1 10.9 1.0 CE2 A:TRP175 4.2 8.8 1.0 CB A:PHE222 4.3 11.0 1.0 CD1 A:TRP175 4.3 6.3 1.0 CZ2 A:TRP175 4.4 2.0 1.0 CD A:GLU56 4.6 20.1 1.0 C A:PRO223 4.7 9.5 1.0 CB A:VAL226 4.7 7.2 1.0 OE2 A:GLU56 4.7 13.2 1.0 CA A:PHE222 4.7 10.5 1.0 CE2 A:TRP125 4.8 5.8 1.0 OD2 A:ASP124 4.8 10.0 1.0 CZ A:PHE172 4.8 17.0 1.0 CD1 A:PHE172 4.9 16.7 1.0 CD1 A:LEU179 4.9 7.8 1.0

Bromine binding site 2 out of 3 in the Haloalkane Dehalogenase Soaked with High Concentration of Bromide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Haloalkane Dehalogenase Soaked with High Concentration of Bromide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:43.6 occ:1.00 OG1 A:THR197 2.9 20.8 1.0 O A:HOH613 3.2 15.9 1.0 CA A:ALA195 3.6 14.2 1.0 CG2 A:THR197 3.8 19.8 1.0 C A:ALA195 3.8 16.1 1.0 CD A:PRO196 3.9 15.3 1.0 CE1 A:PHE294 3.9 18.3 1.0 CB A:THR197 3.9 17.1 1.0 N A:THR197 3.9 15.0 1.0 CB A:ALA195 3.9 12.2 1.0 N A:PRO196 4.1 16.2 1.0 O A:ALA195 4.4 21.1 1.0 N A:GLY288 4.5 11.7 1.0 CA A:THR197 4.5 15.2 1.0 CD1 A:PHE294 4.7 18.1 1.0 CG A:PRO196 4.7 18.1 1.0 CB A:GLU293 4.8 6.2 1.0 CZ A:PHE294 4.8 14.3 1.0 N A:ALA195 4.8 11.2 1.0 O A:TRP194 4.9 9.4 1.0 O A:ASP286 4.9 12.5 1.0 O A:PHE290 4.9 2.5 1.0 C A:PRO196 4.9 15.7 1.0 CA A:PRO196 5.0 14.6 1.0

Bromine binding site 3 out of 3 in the Haloalkane Dehalogenase Soaked with High Concentration of Bromide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Haloalkane Dehalogenase Soaked with High Concentration of Bromide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:47.9 occ:1.00 N A:LEU187 3.3 13.3 1.0 O A:HOH522 3.3 12.5 1.0 NE2 A:GLN216 3.3 11.5 1.0 O A:LEU185 3.5 20.7 1.0 CB A:LEU187 3.7 4.7 1.0 O A:PHE210 3.9 16.6 1.0 CA A:ALA207 3.9 10.2 1.0 CB A:ALA207 3.9 6.5 1.0 CG A:LEU187 4.0 3.3 1.0 O A:ALA207 4.1 10.8 1.0 CA A:LEU187 4.1 4.7 1.0 CA A:ARG186 4.1 18.3 1.0 CB A:PHE210 4.1 8.4 1.0 C A:ARG186 4.2 15.5 1.0 CD2 A:PHE210 4.4 6.7 1.0 CD1 A:LEU187 4.4 5.1 1.0 C A:LEU185 4.5 21.4 1.0 C A:ALA207 4.5 13.1 1.0 CD A:GLN216 4.6 12.1 1.0 CG A:PHE210 4.7 2.0 1.0 N A:ARG186 4.8 20.9 1.0 O A:HOH622 4.8 13.2 1.0 N A:ASP188 4.8 6.0 1.0 C A:PHE210 4.9 17.0 1.0 C A:LEU187 4.9 5.2 1.0 CA A:PHE210 5.0 13.5 1.0

M.G.Pikkemaat, I.S.Ridder, H.J.Rozeboom, K.H.Kalk, B.W.Dijkstra, D.B.Janssen. Crystallographic and Kinetic Evidence of A Collision Complex Formed During Halide Import in Haloalkane Dehalogenase. Biochemistry V. 38 12052 1999.
ISSN: ISSN 0006-2960
PubMed: 10508409
DOI: 10.1021/BI990849W