Bromine in PDB 8cjg: Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 7-Bromo-L-Tryptophan

The structure of Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 7-Bromo-L-Tryptophan, PDB code: 8cjg was solved by S.Gafe, H.H.Niemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.34 / 2.30
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	122.326, 122.326, 87.163, 90, 90, 90
R / Rfree (%)	15.3 / 19

The binding sites of Bromine atom in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 7-Bromo-L-Tryptophan (pdb code 8cjg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 7-Bromo-L-Tryptophan, PDB code: 8cjg:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 7-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 Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 7-Bromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br702 b:26.5 occ:1.00 BR13 A:UV3702 0.0 26.5 1.0 C12 A:UV3702 1.9 16.3 1.0 C11 A:UV3702 2.9 18.7 1.0 C07 A:UV3702 2.9 23.3 1.0 N06 A:UV3702 3.3 16.8 1.0 O A:MET216 3.4 26.5 1.0 CG2 A:VAL220 3.6 19.9 1.0 CE2 A:PHE372 3.9 13.6 1.0 CZ A:PHE372 4.0 14.0 1.0 CD1 A:LEU183 4.1 14.0 1.0 C10 A:UV3702 4.2 13.8 1.0 C08 A:UV3702 4.2 17.1 1.0 CE A:MET216 4.3 15.1 1.0 C A:MET216 4.4 19.2 1.0 CB A:MET216 4.7 20.4 1.0 C05 A:UV3702 4.7 17.7 1.0 C09 A:UV3702 4.7 9.6 1.0 CD2 A:LEU183 4.8 15.5 1.0 SD A:MET217 4.8 22.1 1.0 CA A:MET216 4.9 19.6 1.0 CB A:VAL220 5.0 20.1 1.0

Bromine binding site 2 out of 2 in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 7-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 Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 7-Bromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Br702 b:26.1 occ:0.99 BR13 B:UV3702 0.0 26.1 1.0 C12 B:UV3702 1.9 19.8 1.0 C11 B:UV3702 2.9 14.3 1.0 C07 B:UV3702 2.9 17.6 1.0 N06 B:UV3702 3.3 17.1 1.0 O B:MET216 3.4 20.1 1.0 CG2 B:VAL220 3.6 19.4 1.0 CE2 B:PHE372 3.8 19.2 1.0 CZ B:PHE372 4.0 17.7 1.0 CD1 B:LEU183 4.1 16.3 1.0 C10 B:UV3702 4.2 10.2 1.0 CE B:MET216 4.2 17.9 1.0 C08 B:UV3702 4.2 18.2 1.0 C B:MET216 4.4 17.8 1.0 CB B:MET216 4.7 23.8 1.0 C05 B:UV3702 4.7 15.1 1.0 C09 B:UV3702 4.7 13.9 1.0 SD B:MET217 4.8 21.1 1.0 CD2 B:LEU183 4.9 16.2 1.0 CA B:MET216 4.9 17.9 1.0 CB B:VAL220 4.9 23.8 1.0

S.Gafe, H.H.Niemann. Structural Basis of Regioselective Tryptophan Dibromination By the Single-Component Flavin-Dependent Halogenase Aetf Acta Crystallogr.,Sect.D 2023.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798323004254