Chlorine 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:

Bromine

(Br)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, in Complex with 5-Bromo-L-Tryptophan, PDB code: 8cjf:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl705 b:43.2 occ:0.39 OE1 A:GLN56 0.9 44.2 0.6 CD A:GLN56 1.9 43.1 0.6 HE21 A:GLN56 2.4 50.8 0.6 H A:GLN56 2.4 46.6 0.6 H A:GLN56 2.4 46.8 0.4 HA A:ASP71 2.5 54.7 1.0 NE2 A:GLN56 2.5 42.2 0.6 HB2 A:SER54 2.5 48.5 1.0 H A:TYR72 2.9 51.4 1.0 HG2 A:GLN56 3.0 50.1 0.4 HB3 A:GLN56 3.1 49.2 0.4 HE22 A:GLN56 3.1 53.7 0.4 H A:PHE55 3.2 46.3 1.0 CG A:GLN56 3.2 42.1 0.6 HB3 A:GLN56 3.2 49.3 0.6 HB3 A:PHE55 3.2 47.7 1.0 OD1 A:ASP71 3.2 50.2 1.0 N A:GLN56 3.3 38.8 0.6 N A:GLN56 3.3 38.9 0.4 CA A:ASP71 3.3 45.5 1.0 HB3 A:ASP71 3.3 54.9 1.0 HE22 A:GLN56 3.3 50.8 0.6 CG A:ASP71 3.3 48.4 1.0 CB A:SER54 3.5 40.4 1.0 CB A:ASP71 3.5 45.7 1.0 N A:PHE55 3.5 38.5 1.0 N A:TYR72 3.6 42.8 1.0 CB A:GLN56 3.6 41.0 0.6 HG A:SER54 3.7 46.0 1.0 CG A:GLN56 3.7 41.7 0.4 CB A:GLN56 3.7 40.9 0.4 HE1 A:TYR68 3.7 52.0 1.0 HG2 A:GLN56 3.8 50.6 0.6 HG3 A:GLN56 3.8 50.6 0.6 NE2 A:GLN56 3.8 44.7 0.4 OG A:SER54 3.9 38.3 1.0 C A:ASP71 3.9 44.0 1.0 O A:TYR72 4.0 40.5 1.0 OD2 A:ASP71 4.0 48.0 1.0 HB3 A:SER54 4.0 48.5 1.0 CB A:PHE55 4.0 39.7 1.0 CA A:GLN56 4.1 39.4 0.6 CA A:GLN56 4.1 39.3 0.4 CA A:PHE55 4.1 38.4 1.0 C A:SER54 4.1 38.5 1.0 HG21 A:THR195 4.1 48.9 1.0 C A:PHE55 4.2 38.0 1.0 CD A:GLN56 4.2 43.7 0.4 CA A:SER54 4.3 39.6 1.0 HA A:SER54 4.4 47.6 1.0 HE21 A:GLN56 4.4 53.7 0.4 HB2 A:PHE55 4.4 47.7 1.0 N A:ASP71 4.4 44.0 1.0 HB2 A:ASP71 4.4 54.9 1.0 O A:HOH1033 4.5 45.4 0.6 HB2 A:GLN56 4.5 49.3 0.6 HG3 A:GLN56 4.5 50.1 0.4 HG23 A:THR195 4.6 48.9 1.0 HB2 A:GLN56 4.6 49.2 0.4 HG1 A:THR195 4.6 48.0 1.0 CE1 A:TYR68 4.6 43.3 1.0 O A:LYS70 4.6 43.6 1.0 HA A:GLN56 4.7 47.3 0.6 HH A:TYR68 4.7 57.0 1.0 H A:THR57 4.7 45.5 1.0 HA A:GLN56 4.7 47.2 0.4 C A:TYR72 4.8 42.6 1.0 CG2 A:THR195 4.8 40.6 1.0 CA A:TYR72 4.8 43.3 1.0 HD2 A:PHE55 4.8 49.7 1.0 OG1 A:THR195 4.8 40.0 1.0 H A:ASP71 4.9 52.9 1.0 O A:SER54 5.0 37.5 1.0 C A:LYS70 5.0 44.7 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl705 b:53.7 occ:1.00 H B:GLN56 2.3 45.0 1.0 HA B:ASP71 2.6 60.2 1.0 HB2 B:SER54 2.6 48.8 1.0 HG3 B:GLN56 2.7 64.3 1.0 H B:TYR72 3.0 53.4 1.0 HB2 B:GLN56 3.1 54.3 1.0 N B:GLN56 3.2 37.5 1.0 H B:PHE55 3.2 46.3 1.0 HB3 B:ASP71 3.2 60.3 1.0 HB3 B:PHE55 3.2 47.2 1.0 OD1 B:ASP71 3.3 54.0 1.0 CG B:ASP71 3.3 57.6 1.0 CA B:ASP71 3.3 50.1 1.0 CG B:GLN56 3.3 53.5 1.0 HE21 B:GLN198 3.4 56.5 0.4 CB B:ASP71 3.4 50.2 1.0 CB B:SER54 3.5 40.6 1.0 N B:PHE55 3.5 38.5 1.0 CB B:GLN56 3.6 45.2 1.0 OE1 B:GLN56 3.6 62.9 1.0 CD B:GLN56 3.6 58.8 1.0 HE1 B:TYR68 3.6 52.1 1.0 N B:TYR72 3.7 44.4 1.0 OD2 B:ASP71 3.9 58.6 1.0 CA B:GLN56 4.0 41.1 1.0 HE22 B:GLN198 4.0 56.5 0.4 C B:ASP71 4.0 48.0 1.0 CB B:PHE55 4.0 39.2 1.0 NE2 B:GLN198 4.0 47.1 0.4 OG B:SER54 4.0 41.4 1.0 HB3 B:SER54 4.1 48.8 1.0 O B:TYR72 4.1 42.3 1.0 CA B:PHE55 4.1 38.4 1.0 C B:PHE55 4.1 38.7 1.0 HG23 B:THR195 4.1 52.5 1.0 C B:SER54 4.2 37.8 1.0 HG2 B:GLN56 4.2 64.3 1.0 CA B:SER54 4.3 40.2 1.0 HA B:SER54 4.4 48.4 1.0 HB2 B:ASP71 4.4 60.3 1.0 HB2 B:PHE55 4.4 47.2 1.0 HB3 B:GLN56 4.5 54.3 1.0 HA B:GLN56 4.5 49.4 1.0 N B:ASP71 4.5 48.3 1.0 HG1 B:THR195 4.5 53.3 1.0 NE2 B:GLN56 4.5 63.8 1.0 CE1 B:TYR68 4.6 43.4 1.0 HG21 B:THR195 4.7 52.5 1.0 HD2 B:PHE55 4.7 49.5 1.0 H B:THR57 4.8 43.3 1.0 O B:LYS70 4.8 44.6 1.0 HG B:SER54 4.8 49.7 1.0 C B:TYR72 4.8 43.9 1.0 CA B:TYR72 4.9 44.6 1.0 CG2 B:THR195 4.9 43.7 1.0 HE22 B:GLN56 4.9 76.6 1.0 H B:ASP71 5.0 58.1 1.0 HD1 B:TYR68 5.0 48.8 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