Bromine in PDB 8cjf: Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 5-Bromo-L-Tryptophan

The structure of Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 5-Bromo-L-Tryptophan, PDB code: 8cjf 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)	46.48 / 1.90
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	122.7, 122.7, 87.418, 90, 90, 90
R / Rfree (%)	18.3 / 20.8

The structure of Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 5-Bromo-L-Tryptophan also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 5-Bromo-L-Tryptophan (pdb code 8cjf). 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 5-Bromo-L-Tryptophan, PDB code: 8cjf:
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 5-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 5-Bromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br702 b:45.1 occ:0.99 BR1 A:64X702 0.0 45.1 1.0 CZ3 A:64X702 1.9 36.2 1.0 CE3 A:64X702 2.9 33.4 1.0 CH2 A:64X702 2.9 34.8 1.0 H8 A:64X702 2.9 40.1 1.0 HE2 A:PHE372 3.0 41.3 1.0 HG22 A:VAL220 3.0 44.3 1.0 H9 A:64X702 3.0 41.8 1.0 HG21 A:VAL220 3.2 44.3 1.0 HD12 A:LEU183 3.2 42.5 1.0 HZ A:PHE372 3.4 41.8 1.0 CG2 A:VAL220 3.5 36.9 1.0 O A:MET216 3.5 36.4 1.0 HE3 A:MET216 3.6 47.2 1.0 CE2 A:PHE372 3.7 34.3 1.0 CZ A:PHE372 3.9 34.8 1.0 HG23 A:VAL220 4.0 44.3 1.0 HG3 A:PRO250 4.0 50.9 1.0 CD1 A:LEU183 4.1 35.3 1.0 CD2 A:64X702 4.2 33.5 1.0 HB3 A:MET216 4.2 44.0 1.0 CZ2 A:64X702 4.2 34.7 1.0 HD11 A:LEU183 4.3 42.5 1.0 HA A:MET217 4.4 44.4 1.0 HB3 A:PRO250 4.4 49.0 1.0 HD13 A:LEU183 4.5 42.5 1.0 HD2 A:PRO219 4.5 43.7 1.0 HD23 A:LEU183 4.5 40.5 1.0 CE A:MET216 4.5 39.3 1.0 HG2 A:PRO219 4.6 45.0 1.0 C A:MET216 4.6 37.0 1.0 HB2 A:PRO219 4.6 45.6 1.0 HD21 A:LEU254 4.6 44.0 1.0 SD A:MET217 4.6 40.7 1.0 HG2 A:PRO250 4.6 50.9 1.0 HB A:VAL220 4.7 45.1 1.0 HE1 A:MET216 4.7 47.2 1.0 CG A:PRO250 4.7 42.3 1.0 CE2 A:64X702 4.7 34.3 1.0 CB A:VAL220 4.8 37.5 1.0 HE1 A:MET217 4.8 49.3 1.0 HD23 A:LEU254 4.9 44.0 1.0 HD21 A:LEU183 4.9 40.5 1.0 CD2 A:PHE372 5.0 33.8 1.0 HE2 A:MET216 5.0 47.2 1.0

Bromine binding site 2 out of 2 in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 5-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 5-Bromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Br702 b:46.0 occ:1.00 BR1 B:64X702 0.0 46.0 1.0 CZ3 B:64X702 2.0 36.3 1.0 CE3 B:64X702 2.9 33.4 1.0 CH2 B:64X702 2.9 35.4 1.0 H8 B:64X702 3.0 40.1 1.0 H9 B:64X702 3.0 42.5 1.0 HG23 B:VAL220 3.1 45.6 1.0 HE2 B:PHE372 3.1 39.0 1.0 HG21 B:VAL220 3.1 45.6 1.0 HZ B:PHE372 3.4 40.5 1.0 O B:MET216 3.5 37.5 1.0 CG2 B:VAL220 3.5 37.9 1.0 HD11 B:LEU183 3.6 44.2 1.0 HE3 B:MET216 3.7 44.4 1.0 HD13 B:LEU183 3.8 44.2 1.0 CE2 B:PHE372 3.8 32.4 1.0 CZ B:PHE372 4.0 33.7 1.0 HG22 B:VAL220 4.0 45.6 1.0 HB3 B:MET216 4.2 45.8 1.0 CD1 B:LEU183 4.2 36.8 1.0 CD2 B:64X702 4.2 33.8 1.0 HB3 B:PRO250 4.2 44.9 1.0 CZ2 B:64X702 4.2 34.9 1.0 HA B:MET217 4.3 43.7 1.0 HD2 B:PRO219 4.3 44.5 1.0 HD22 B:LEU183 4.4 46.0 1.0 HG2 B:PRO219 4.4 45.5 1.0 HG3 B:PRO250 4.4 48.9 1.0 HB2 B:PRO219 4.5 43.5 1.0 C B:MET216 4.5 37.0 1.0 SD B:MET217 4.6 38.3 1.0 CE B:MET216 4.6 36.9 1.0 HB B:VAL220 4.6 44.2 1.0 HD22 B:LEU254 4.7 45.7 1.0 HE1 B:MET217 4.7 44.6 1.0 CE2 B:64X702 4.7 34.3 1.0 CB B:VAL220 4.7 36.8 1.0 HD12 B:LEU183 4.8 44.2 1.0 HE1 B:MET216 4.8 44.4 1.0 HD23 B:LEU183 4.9 46.0 1.0 HD21 B:LEU254 5.0 45.7 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