Chlorine in PDB 4ec3: Structure of Berberine Bridge Enzyme, H174A Variant in Complex with (S)-Reticuline

All present enzymatic activity of Structure of Berberine Bridge Enzyme, H174A Variant in Complex with (S)-Reticuline:
1.21.3.3;

The structure of Structure of Berberine Bridge Enzyme, H174A Variant in Complex with (S)-Reticuline, PDB code: 4ec3 was solved by A.Winkler, P.Macheroux, K.Gruber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.19 / 2.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.763, 92.943, 63.579, 90.00, 100.31, 90.00
R / Rfree (%)	18 / 23.5

The binding sites of Chlorine atom in the Structure of Berberine Bridge Enzyme, H174A Variant in Complex with (S)-Reticuline (pdb code 4ec3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Berberine Bridge Enzyme, H174A Variant in Complex with (S)-Reticuline, PDB code: 4ec3:

Chlorine binding site 1 out of 1 in the Structure of Berberine Bridge Enzyme, H174A Variant in Complex with (S)-Reticuline


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Berberine Bridge Enzyme, H174A Variant in Complex with (S)-Reticuline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl610 b:26.9 occ:1.00 O A:HOH803 3.0 27.0 1.0 OH A:TYR149 3.1 27.0 1.0 N A:ALA163 3.2 21.6 1.0 OG1 A:THR162 3.3 25.3 1.0 N A:MET182 3.3 28.1 1.0 N A:GLY164 3.3 21.8 1.0 O A:GLY164 3.5 30.3 1.0 CE1 A:PHE332 3.5 35.6 1.0 CA A:THR162 3.5 27.0 1.0 CA A:GLY181 3.6 24.9 1.0 C A:THR162 3.8 25.1 1.0 CD1 A:PHE332 3.9 28.3 1.0 C A:GLY164 3.9 28.0 1.0 CB A:THR162 3.9 23.7 1.0 CB A:MET182 3.9 32.0 1.0 CZ A:TYR149 4.0 29.6 1.0 C A:GLY181 4.0 28.9 1.0 CA A:GLY164 4.1 21.1 1.0 O A:PHE161 4.1 27.4 1.0 CE2 A:TYR149 4.2 29.8 1.0 CA A:MET182 4.2 26.6 1.0 CA A:ALA163 4.3 20.1 1.0 C A:ALA163 4.3 26.4 1.0 CZ A:PHE332 4.5 30.2 1.0 N A:THR162 4.6 24.9 1.0 N A:MET183 4.7 22.8 1.0 N A:TRP165 4.7 27.4 1.0 N A:GLY181 4.8 21.7 1.0 C A:PHE161 4.8 30.5 1.0

S.Wallner, A.Winkler, S.Riedl, C.Dully, S.Horvath, K.Gruber, P.Macheroux. Catalytic and Structural Role of A Conserved Active Site Histidine in Berberine Bridge Enzyme. Biochemistry V. 51 6139 2012.
ISSN: ISSN 0006-2960
PubMed: 22757961
DOI: 10.1021/BI300411N