Bromine in PDB 9h6m: Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan

All present enzymatic activity of Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan:
1.14.19.9;

The structure of Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan, PDB code: 9h6m was solved by S.Bork, H.H.Niemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.67 / 2.65
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	114.699, 114.699, 231.427, 90, 90, 120
R / Rfree (%)	17.1 / 21.2

The binding sites of Bromine atom in the Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan (pdb code 9h6m). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan, PDB code: 9h6m:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:44.2 occ:0.88 BR2 A:BTR604 0.0 44.2 0.9 CH2 A:BTR604 2.0 25.5 0.9 CZ2 A:BTR604 2.9 20.8 0.9 CZ3 A:BTR604 2.9 21.8 0.9 O A:HIS109 3.0 26.8 1.0 CG1 A:ILE82 3.5 20.8 1.0 N A:ILE82 3.7 23.9 1.0 CD1 A:ILE82 3.7 16.9 1.0 CE1 A:PHE111 3.8 18.5 1.0 CZ A:PHE111 4.0 22.3 1.0 CB A:ILE82 4.0 17.7 1.0 C A:HIS109 4.0 23.0 1.0 C A:ALA81 4.0 21.1 1.0 ND1 A:HIS109 4.1 30.6 1.0 CA A:ALA81 4.1 22.5 1.0 CE A:LYS79 4.1 30.9 1.0 CG A:HIS109 4.2 31.3 1.0 NZ A:LYS79 4.2 29.2 1.0 CE2 A:BTR604 4.2 24.8 0.9 CE3 A:BTR604 4.2 24.0 0.9 CD1 A:PHE111 4.4 21.6 1.0 CB A:HIS109 4.4 20.0 1.0 CA A:ILE82 4.5 21.0 1.0 CE1 A:HIS109 4.5 25.6 1.0 OE1 A:GLU357 4.6 26.9 1.0 CD2 A:HIS109 4.6 29.3 1.0 CE2 A:PHE111 4.7 23.4 1.0 CD2 A:BTR604 4.8 27.3 0.9 O A:ALA81 4.8 22.5 1.0 NE2 A:HIS109 4.8 23.9 1.0 C A:SER110 4.8 22.7 1.0 CA A:HIS109 4.9 22.1 1.0 N A:SER110 4.9 22.8 1.0 CA A:SER110 4.9 20.1 1.0 CB A:ALA81 4.9 21.8 1.0 O A:SER110 5.0 21.3 1.0

Bromine binding site 2 out of 2 in the Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Flavin-Dependent Tryptophan 7-Halogenase Rebh in Complex with 6-Bromo- L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Br604 b:50.5 occ:0.92 BR2 B:BTR604 0.0 50.5 0.9 CH2 B:BTR604 2.0 35.2 0.9 CZ2 B:BTR604 2.9 23.0 0.9 CZ3 B:BTR604 2.9 33.6 0.9 O B:HIS109 3.0 29.3 1.0 CG1 B:ILE82 3.4 26.0 1.0 N B:ILE82 3.7 26.1 1.0 CD1 B:ILE82 3.7 19.5 1.0 CE1 B:PHE111 3.8 22.6 1.0 C B:HIS109 4.0 23.6 1.0 CB B:ILE82 4.0 26.4 1.0 ND1 B:HIS109 4.0 31.2 1.0 C B:ALA81 4.0 23.3 1.0 CZ B:PHE111 4.1 33.4 1.0 CG B:HIS109 4.1 28.1 1.0 CA B:ALA81 4.1 23.3 1.0 CE B:LYS79 4.2 26.9 1.0 CE2 B:BTR604 4.2 21.2 0.9 CE3 B:BTR604 4.2 26.8 0.9 NZ B:LYS79 4.3 33.1 1.0 CD1 B:PHE111 4.3 26.1 1.0 CE1 B:HIS109 4.4 25.6 1.0 CB B:HIS109 4.4 24.2 1.0 CA B:ILE82 4.5 25.9 1.0 OE1 B:GLU357 4.5 38.3 1.0 CD2 B:HIS109 4.5 28.2 1.0 NE2 B:HIS109 4.7 18.6 1.0 CE2 B:PHE111 4.7 28.1 1.0 C B:SER110 4.7 24.5 1.0 CD2 B:BTR604 4.8 25.4 0.9 N B:SER110 4.8 24.2 1.0 O B:ALA81 4.8 19.0 1.0 CA B:HIS109 4.8 25.6 1.0 O B:SER110 4.9 25.9 1.0 CA B:SER110 4.9 18.6 1.0 CB B:ALA81 5.0 28.3 1.0 CG B:PHE111 5.0 25.8 1.0

N.Montua, B.Scharkowski, S.Bork, H.H.Niemann, N.Sewald. Iterative Use of Regiocomplementary Flavin-Dependent Halogenases Gives Access to Unique Halogenation Patterns Adv.Synth.Catal. 2025.
ISSN: ESSN 1615-4169
DOI: 10.1002/ADSC.202500503