Bromine in PDB 8ji2: Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan

The structure of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan, PDB code: 8ji2 was solved by H.Li, L.Dai, H.B.Zheng, C.-C.Chen, R.-T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.64 / 1.75
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	65.227, 65.227, 116.859, 90, 90, 90
R / Rfree (%)	17.1 / 21.9

The structure of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan also contains other interesting chemical elements:

Nickel	(Ni)	5 atoms
Iron	(Fe)	2 atoms

The binding sites of Bromine atom in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan (pdb code 8ji2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan, PDB code: 8ji2:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:31.9 occ:1.00 BR1 A:67I302 0.0 31.9 1.0 CZ3 A:67I302 1.8 24.3 1.0 CH2 A:67I302 2.8 26.4 1.0 CE3 A:67I302 2.8 24.0 1.0 CD2 A:PHE44 3.9 26.1 1.0 CZ2 A:67I302 4.0 26.2 1.0 CG A:PHE44 4.1 25.4 1.0 CD2 A:67I302 4.1 24.3 1.0 CG2 A:ILE41 4.2 22.9 1.0 CZ A:PHE221 4.2 29.9 1.0 CE2 A:PHE221 4.2 30.6 1.0 CE2 A:PHE44 4.3 28.1 1.0 CG1 A:ILE41 4.3 27.7 1.0 CD1 A:LEU217 4.4 26.8 1.0 CD2 A:LEU217 4.4 26.4 1.0 CD1 A:ILE146 4.5 31.4 1.0 CB A:PHE44 4.5 23.7 1.0 CE2 A:PHE147 4.5 24.5 1.0 CE2 A:67I302 4.6 27.9 1.0 CZ A:PHE147 4.6 25.3 1.0 CD1 A:PHE44 4.7 27.3 1.0 CG2 A:ILE146 4.7 26.4 1.0 CB A:ILE41 4.8 24.9 1.0 CZ A:PHE44 4.8 25.7 1.0 CD1 A:ILE41 4.9 28.3 1.0

Bromine binding site 2 out of 6 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:41.0 occ:1.00 BR2 A:67I302 0.0 41.0 1.0 CZ2 A:67I302 2.0 26.2 1.0 CE2 A:67I302 2.9 27.9 1.0 CH2 A:67I302 2.9 26.4 1.0 OG A:SER214 3.1 36.2 1.0 NE1 A:67I302 3.2 28.9 1.0 CB A:ALA142 3.8 31.5 1.0 CB A:SER214 3.8 32.2 1.0 SD A:MET139 3.8 46.5 1.0 CD2 A:LEU116 3.9 37.4 1.0 CE A:MET139 3.9 41.2 1.0 CD1 A:ILE146 4.0 31.4 1.0 CD2 A:67I302 4.1 24.3 1.0 CZ3 A:67I302 4.2 24.3 1.0 N A:GLY143 4.2 27.5 1.0 O A:MET139 4.3 25.9 1.0 CA A:SER214 4.4 27.8 1.0 C A:ALA142 4.4 23.0 1.0 CD1 A:67I302 4.5 29.1 1.0 CE3 A:67I302 4.6 24.0 1.0 CA A:GLY143 4.6 27.0 1.0 CA A:ALA142 4.7 28.1 1.0 O A:ALA142 4.9 27.2 1.0 CG A:67I302 5.0 25.3 1.0

Bromine binding site 3 out of 6 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:74.5 occ:1.00 BR1 A:67I303 0.0 74.5 1.0 CZ3 A:67I303 1.9 79.7 1.0 CH2 A:67I303 2.9 81.0 1.0 CE3 A:67I303 2.9 74.5 1.0 CD2 A:67I303 4.2 83.6 1.0 CZ2 A:67I303 4.2 99.7 1.0 CE2 A:67I303 4.7 92.8 1.0

Bromine binding site 4 out of 6 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:170.0 occ:1.00 BR2 A:67I303 0.0 170.0 1.0 CZ2 A:67I303 1.9 99.7 1.0 CE2 A:67I303 2.8 92.8 1.0 CH2 A:67I303 3.0 81.0 1.0 NE1 A:67I303 3.0 87.9 1.0 CD2 A:67I303 4.1 83.6 1.0 CZ3 A:67I303 4.2 79.7 1.0 O A:HOH485 4.3 51.3 1.0 CD1 A:67I303 4.3 78.6 1.0 CE3 A:67I303 4.7 74.5 1.0 CG A:67I303 4.8 74.1 1.0

Bromine binding site 5 out of 6 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:33.3 occ:1.00 BR1 B:67I302 0.0 33.3 1.0 CZ3 B:67I302 1.9 29.9 1.0 CE3 B:67I302 2.9 27.8 1.0 CH2 B:67I302 2.9 28.2 1.0 CD2 B:PHE44 3.9 27.6 1.0 CZ2 B:67I302 4.1 29.1 1.0 CG B:PHE44 4.2 25.9 1.0 CG2 B:ILE41 4.2 30.3 1.0 CD2 B:67I302 4.2 26.5 1.0 CZ B:PHE221 4.2 28.9 1.0 CG1 B:ILE41 4.2 26.3 1.0 CE2 B:PHE221 4.3 30.7 1.0 CE2 B:PHE44 4.3 27.6 1.0 CE2 B:PHE147 4.5 28.3 1.0 CD1 B:LEU217 4.5 29.5 1.0 CD2 B:LEU217 4.6 31.2 1.0 CB B:PHE44 4.6 25.2 1.0 CZ B:PHE147 4.6 28.5 1.0 CD1 B:ILE146 4.6 29.1 1.0 CD1 B:ILE41 4.6 27.6 1.0 CE2 B:67I302 4.7 28.7 1.0 CG2 B:ILE146 4.7 27.7 1.0 CB B:ILE41 4.7 25.1 1.0 CD1 B:PHE44 4.8 26.5 1.0 CZ B:PHE44 4.9 27.2 1.0 OH B:TYR167 5.0 26.9 1.0

Bromine binding site 6 out of 6 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:42.3 occ:1.00 BR2 B:67I302 0.0 42.3 1.0 CZ2 B:67I302 2.0 29.1 1.0 CH2 B:67I302 2.8 28.2 1.0 CE2 B:67I302 2.9 28.7 1.0 OG B:SER214 3.1 37.8 1.0 NE1 B:67I302 3.3 28.2 1.0 CB B:SER214 3.8 32.1 1.0 CB B:ALA142 3.8 31.8 1.0 CD1 B:ILE146 3.9 29.1 1.0 CD2 B:LEU116 3.9 34.4 1.0 SD B:MET139 3.9 49.1 1.0 CZ3 B:67I302 4.1 29.9 1.0 CE B:MET139 4.1 44.8 1.0 CD2 B:67I302 4.2 26.5 1.0 N B:GLY143 4.2 29.7 1.0 C B:ALA142 4.4 28.6 1.0 CA B:SER214 4.5 29.6 1.0 O B:MET139 4.5 30.5 1.0 CE3 B:67I302 4.6 27.8 1.0 CD1 B:67I302 4.7 28.0 1.0 CA B:GLY143 4.7 30.1 1.0 CA B:ALA142 4.7 31.3 1.0 O B:ALA142 4.8 29.6 1.0

H.Li, L.Dai, H.B.Zheng, C.-C.Chen, R.-T.Guo. Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan To Be Published.