Chlorine in PDB 8cjd: Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase

The structure of Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase, PDB code: 8cjd 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)	46.86 / 1.70
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	123.79, 123.79, 88, 90, 90, 90
R / Rfree (%)	15.9 / 18.5

The structure of Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase (pdb code 8cjd). 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, PDB code: 8cjd:
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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl704 b:29.6 occ:0.59 NE2 A:GLN56 0.3 30.4 0.4 HE21 A:GLN56 1.0 36.5 0.4 CD A:GLN56 1.0 37.0 0.4 HE22 A:GLN56 1.0 36.5 0.4 OE1 A:GLN56 2.0 40.6 0.4 H A:GLN56 2.2 30.0 0.5 CG A:GLN56 2.2 42.3 0.4 H A:GLN56 2.2 30.0 0.4 HG3 A:GLN56 2.3 50.8 0.4 HG3 A:GLN56 2.7 42.2 0.5 HA A:ASP71 2.7 34.6 1.0 O A:HOH1387 2.7 31.1 0.6 HB2 A:SER54 2.7 33.8 1.0 HB2 A:GLN56 2.7 37.4 0.5 HG2 A:GLN56 2.8 50.8 0.4 N A:GLN56 3.0 25.0 0.5 N A:GLN56 3.0 25.0 0.4 H A:TYR72 3.1 32.1 1.0 HB3 A:PHE55 3.2 32.5 1.0 CB A:GLN56 3.3 31.1 0.4 CB A:GLN56 3.3 31.1 0.5 HE21 A:GLN56 3.3 43.0 0.5 H A:PHE55 3.4 27.2 1.0 HB2 A:GLN56 3.4 37.3 0.4 CG A:GLN56 3.4 35.1 0.5 HB3 A:ASP71 3.4 39.1 1.0 HG A:SER54 3.4 32.8 1.0 CA A:ASP71 3.5 28.8 1.0 OD1 A:ASP71 3.5 38.2 1.0 CB A:SER54 3.6 28.1 1.0 N A:PHE55 3.6 22.6 1.0 HE1 A:TYR68 3.6 33.9 1.0 CG A:ASP71 3.7 40.8 1.0 CB A:ASP71 3.7 32.5 1.0 CA A:GLN56 3.7 28.0 0.4 CA A:GLN56 3.8 28.0 0.5 N A:TYR72 3.8 26.8 1.0 OG A:SER54 3.9 27.3 1.0 CB A:PHE55 4.0 27.0 1.0 C A:PHE55 4.0 24.9 1.0 NE2 A:GLN56 4.0 35.9 0.5 CA A:PHE55 4.1 24.6 1.0 HB3 A:GLN56 4.1 37.3 0.4 O A:TYR72 4.1 25.8 1.0 HG2 A:GLN56 4.1 42.2 0.5 HG21 A:THR195 4.1 44.0 1.0 C A:SER54 4.2 25.1 1.0 C A:ASP71 4.2 27.3 1.0 HB3 A:SER54 4.2 33.8 1.0 CD A:GLN56 4.2 33.4 0.5 HB3 A:GLN56 4.2 37.4 0.5 HA A:GLN56 4.3 33.6 0.5 HA A:GLN56 4.3 33.6 0.4 OD2 A:ASP71 4.4 40.8 1.0 CA A:SER54 4.4 26.8 1.0 HB2 A:PHE55 4.4 32.5 1.0 O A:HOH1389 4.5 38.0 0.4 CE1 A:TYR68 4.5 28.2 1.0 HA A:SER54 4.5 32.2 1.0 H A:THR57 4.6 31.1 1.0 N A:ASP71 4.6 29.9 1.0 HB2 A:ASP71 4.6 39.1 1.0 HD2 A:PHE55 4.7 34.7 1.0 HE22 A:GLN56 4.7 43.0 0.5 O A:LYS70 4.7 26.7 1.0 HG1 A:THR195 4.7 40.2 1.0 HD1 A:TYR68 4.9 34.4 1.0 HG23 A:THR195 4.9 44.0 1.0 C A:GLN56 4.9 28.1 0.4 O A:SER54 4.9 24.0 1.0 C A:GLN56 4.9 28.1 0.5 C A:TYR72 4.9 25.8 1.0 CG2 A:THR195 4.9 36.6 1.0 HH A:TYR68 4.9 38.4 1.0 CA A:TYR72 5.0 23.1 1.0 OG1 A:THR195 5.0 33.5 1.0

Chlorine binding site 2 out of 2 in the Aetf, A Single-Component Flavin-Dependent Tryptophan Halogenase


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl704 b:30.9 occ:0.95 H B:GLN56 2.3 30.5 1.0 HA B:ASP71 2.7 37.4 1.0 HB2 B:SER54 2.8 31.8 1.0 HG3 B:GLN56 2.8 41.1 1.0 HE21 B:GLN56 2.9 44.4 1.0 H B:TYR72 3.0 33.4 1.0 HB2 B:GLN56 3.0 35.7 1.0 HB3 B:PHE55 3.1 32.3 1.0 N B:GLN56 3.2 25.4 1.0 O B:HOH1117 3.2 39.1 1.0 H B:PHE55 3.2 30.4 1.0 CG B:GLN56 3.5 34.2 1.0 CA B:ASP71 3.5 31.2 1.0 HB3 B:ASP71 3.6 37.8 1.0 N B:PHE55 3.6 25.3 1.0 CB B:GLN56 3.6 29.7 1.0 HE1 B:TYR68 3.6 33.9 1.0 NE2 B:GLN56 3.7 37.0 1.0 CB B:SER54 3.7 26.5 1.0 N B:TYR72 3.7 27.8 1.0 OD1 B:ASP71 3.8 37.7 1.0 CB B:ASP71 3.8 31.5 1.0 CB B:PHE55 3.9 26.9 1.0 CG B:ASP71 3.9 43.0 1.0 O B:TYR72 4.0 28.5 1.0 CA B:GLN56 4.0 25.1 1.0 CA B:PHE55 4.0 24.9 1.0 OG B:SER54 4.0 29.3 1.0 C B:PHE55 4.1 26.6 1.0 CD B:GLN56 4.1 34.6 1.0 C B:ASP71 4.2 29.6 1.0 C B:SER54 4.2 23.8 1.0 HG21 B:THR195 4.2 43.2 1.0 HB2 B:PHE55 4.3 32.3 1.0 HB3 B:SER54 4.3 31.8 1.0 HE22 B:GLN56 4.3 44.4 1.0 HG2 B:GLN56 4.3 41.1 1.0 CA B:SER54 4.5 25.5 1.0 HE21 B:GLN198 4.5 51.8 1.0 HB3 B:GLN56 4.5 35.7 1.0 HA B:GLN56 4.5 30.1 1.0 CE1 B:TYR68 4.5 28.3 1.0 HA B:SER54 4.6 30.6 1.0 HD2 B:PHE55 4.6 35.5 1.0 OD2 B:ASP71 4.7 40.5 1.0 HE22 B:GLN198 4.7 51.8 1.0 N B:ASP71 4.7 32.4 1.0 HG23 B:THR195 4.7 43.2 1.0 O B:LYS70 4.8 30.4 1.0 HB2 B:ASP71 4.8 37.8 1.0 H B:THR57 4.8 29.5 1.0 HD1 B:TYR68 4.8 38.8 1.0 C B:TYR72 4.8 27.8 1.0 NE2 B:GLN198 4.8 43.2 1.0 HG B:SER54 4.9 35.2 1.0 HH B:TYR68 4.9 37.1 1.0 CA B:TYR72 4.9 27.9 1.0 CG2 B:THR195 5.0 36.0 1.0 HA B:PHE55 5.0 29.9 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