Bromine in PDB 9h6n: Flavin-Dependent Tryptophan 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan

The structure of Flavin-Dependent Tryptophan 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan, PDB code: 9h6n 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)	19.29 / 2.33
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	136.748, 136.748, 144.358, 90, 90, 120
R / Rfree (%)	15.6 / 19.9

The binding sites of Bromine atom in the Flavin-Dependent Tryptophan 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan (pdb code 9h6n). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Flavin-Dependent Tryptophan 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan, PDB code: 9h6n:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Flavin-Dependent Tryptophan 6-Halogenase Thal 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 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:63.5 occ:0.77 BR2 A:BTR601 0.0 63.5 0.8 CH2 A:BTR601 2.0 51.1 0.8 CZ2 A:BTR601 2.9 30.9 0.8 CZ3 A:BTR601 2.9 31.8 0.8 OE1 A:GLU358 3.2 54.2 1.0 NZ A:LYS79 3.2 59.6 1.0 CG1 A:VAL82 3.5 56.5 1.0 CB A:VAL82 3.8 35.0 1.0 OG A:SER359 3.8 62.5 1.0 CE A:LYS79 3.8 42.8 1.0 C A:GLU358 4.0 47.6 1.0 O A:GLU358 4.0 55.7 1.0 CA A:GLU358 4.1 42.8 1.0 CE2 A:BTR601 4.2 31.3 0.8 CE3 A:BTR601 4.2 37.2 0.8 CB A:SER359 4.3 41.6 1.0 CD A:GLU358 4.4 48.0 1.0 N A:VAL82 4.4 41.2 1.0 CE1 A:PHE112 4.6 45.9 1.0 CB A:GLU358 4.6 40.9 1.0 N A:SER359 4.6 42.7 1.0 CZ A:PHE112 4.6 43.0 1.0 CA A:VAL82 4.8 46.4 1.0 CD2 A:BTR601 4.8 33.7 0.8 ND1 A:HIS110 4.9 43.8 1.0 CG2 A:VAL82 4.9 30.4 1.0 O A:HIS110 5.0 47.1 1.0

Bromine binding site 2 out of 5 in the Flavin-Dependent Tryptophan 6-Halogenase Thal 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 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:83.2 occ:0.71 BR2 A:BTR604 0.0 83.2 0.7 CH2 A:BTR604 2.0 75.4 0.7 CZ3 A:BTR604 2.9 82.9 0.7 CZ2 A:BTR604 2.9 67.2 0.7 CB A:LYS423 3.8 60.3 1.0 CG1 A:VAL414 3.9 46.3 1.0 CG A:ARG420 4.0 74.5 1.0 CG A:LYS423 4.0 52.9 1.0 CE3 A:BTR604 4.3 86.7 0.7 CE2 A:BTR604 4.3 71.5 0.7 CD A:ARG420 4.4 76.2 1.0 O A:ARG420 4.4 53.6 1.0 CB A:VAL414 4.5 55.5 1.0 CB A:ARG420 4.8 50.6 1.0 CA A:ARG420 4.8 51.1 1.0 CD2 A:BTR604 4.8 86.9 0.7

Bromine binding site 3 out of 5 in the Flavin-Dependent Tryptophan 6-Halogenase Thal 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 3 of Flavin-Dependent Tryptophan 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:92.0 occ:0.76 BR2 B:BTR601 0.0 92.0 0.8 CH2 B:BTR601 2.0 59.8 0.8 CZ3 B:BTR601 2.9 61.6 0.8 CZ2 B:BTR601 2.9 57.6 0.8 OE1 B:GLU358 3.1 78.7 1.0 NZ B:LYS79 3.2 64.7 1.0 CG1 B:VAL82 3.6 74.5 1.0 OG B:SER359 3.8 71.3 1.0 O B:GLU358 3.8 80.5 1.0 C B:GLU358 3.8 63.9 1.0 CE B:LYS79 3.9 60.6 1.0 CA B:GLU358 3.9 62.2 1.0 CB B:VAL82 3.9 54.7 1.0 CE2 B:BTR601 4.2 48.9 0.8 CE3 B:BTR601 4.2 52.6 0.8 CB B:SER359 4.2 68.5 1.0 CD B:GLU358 4.3 67.4 1.0 CB B:GLU358 4.4 59.9 1.0 N B:SER359 4.5 56.9 1.0 N B:VAL82 4.6 66.7 1.0 CE1 B:PHE112 4.6 58.0 1.0 CZ B:PHE112 4.7 53.1 1.0 CD2 B:BTR601 4.8 48.9 0.8 ND1 B:HIS110 4.9 62.5 1.0 CA B:VAL82 4.9 70.4 1.0 O B:LEU357 4.9 68.5 1.0 CG2 B:VAL82 5.0 61.9 1.0 CG B:GLU358 5.0 66.4 1.0

Bromine binding site 4 out of 5 in the Flavin-Dependent Tryptophan 6-Halogenase Thal 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 4 of Flavin-Dependent Tryptophan 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Br604 b:89.8 occ:0.81 BR2 B:BTR604 0.0 89.8 0.8 CH2 B:BTR604 2.0 59.9 0.8 CZ2 B:BTR604 2.9 44.7 0.8 CZ3 B:BTR604 2.9 44.2 0.8 CD2 B:LEU202 3.5 44.0 1.0 CE2 B:BTR604 4.2 42.1 0.8 CE3 B:BTR604 4.2 47.8 0.8 CD1 B:ILE219 4.4 68.0 1.0 CE2 B:BTR605 4.6 41.0 0.8 CZ2 B:BTR605 4.6 40.6 0.8 CG1 B:ILE219 4.7 61.4 1.0 NE1 B:BTR605 4.7 45.9 0.8 CD2 B:BTR604 4.8 50.5 0.8 CG B:LEU202 4.8 58.0 1.0

Bromine binding site 5 out of 5 in the Flavin-Dependent Tryptophan 6-Halogenase Thal 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 5 of Flavin-Dependent Tryptophan 6-Halogenase Thal in Complex with 6-Bromo- L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Br605 b:91.0 occ:0.85 BR2 B:BTR605 0.0 91.0 0.8 CH2 B:BTR605 2.0 54.6 0.8 CZ2 B:BTR605 2.9 40.6 0.8 CZ3 B:BTR605 2.9 39.2 0.8 CD2 B:BTR604 3.5 50.5 0.8 CE3 B:BTR604 3.6 47.8 0.8 CG B:BTR604 3.8 48.1 0.8 CE2 B:BTR604 3.9 42.1 0.8 CZ3 B:BTR604 4.2 44.2 0.8 O B:HOH703 4.2 62.7 1.0 CE2 B:BTR605 4.2 41.0 0.8 CE3 B:BTR605 4.2 43.1 0.8 CD1 B:BTR604 4.3 58.2 0.8 CB B:BTR604 4.3 45.9 0.8 NE1 B:BTR604 4.3 41.7 0.8 CZ2 B:BTR604 4.4 44.7 0.8 CH2 B:BTR604 4.5 59.9 0.8 CD2 B:BTR605 4.8 42.7 0.8 OG1 B:THR210 4.8 59.0 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