Bromine in PDB 8ji3: Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+

The structure of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+, PDB code: 8ji3 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)	23.44 / 1.78
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	65.497, 65.497, 117.118, 90, 90, 90
R / Rfree (%)	19.3 / 24.4

The structure of Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+ also contains other interesting chemical elements:

Nickel	(Ni)	1 atom
Iron	(Fe)	4 atoms

The binding sites of Bromine atom in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+ (pdb code 8ji3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+, PDB code: 8ji3:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+


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 and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:37.1 occ:1.00 BR1 A:67I303 0.0 37.1 1.0 CZ3 A:67I303 1.9 28.3 1.0 CE3 A:67I303 2.8 28.3 1.0 CH2 A:67I303 2.9 31.8 1.0 CD2 A:PHE44 3.9 32.7 1.0 CD2 A:67I303 4.1 27.2 1.0 CZ2 A:67I303 4.1 29.8 1.0 CG2 A:ILE41 4.2 31.2 1.0 CG1 A:ILE41 4.2 31.1 1.0 CG A:PHE44 4.2 25.9 1.0 CZ A:PHE221 4.2 28.1 1.0 CE2 A:PHE221 4.3 31.7 1.0 CE2 A:PHE44 4.3 30.1 1.0 CD1 A:LEU217 4.5 32.0 1.0 CE2 A:PHE147 4.5 31.2 1.0 CD1 A:ILE146 4.5 32.0 1.0 CD2 A:LEU217 4.6 33.6 1.0 CB A:PHE44 4.6 26.4 1.0 CE2 A:67I303 4.6 27.8 1.0 CG2 A:ILE146 4.7 34.4 1.0 CZ A:PHE147 4.7 31.4 1.0 CB A:ILE41 4.7 28.5 1.0 CD1 A:PHE44 4.8 25.4 1.0 OH A:TYR167 4.9 30.0 1.0 CZ A:PHE44 4.9 29.3 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+


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 and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:47.1 occ:1.00 BR2 A:67I303 0.0 47.1 1.0 CZ2 A:67I303 1.9 29.8 1.0 CH2 A:67I303 2.9 31.8 1.0 CE2 A:67I303 2.9 27.8 1.0 NE1 A:67I303 3.2 29.8 1.0 OG A:SER214 3.2 37.9 1.0 CB A:SER214 3.6 36.5 1.0 SD A:MET139 3.7 59.1 1.0 CB A:ALA142 3.7 37.8 1.0 CD1 A:ILE146 3.9 32.0 1.0 CD2 A:LEU116 3.9 38.3 1.0 CD2 A:67I303 4.1 27.2 1.0 CZ3 A:67I303 4.2 28.3 1.0 CE A:MET139 4.3 51.5 1.0 N A:GLY143 4.4 31.4 1.0 CA A:SER214 4.4 32.9 1.0 C A:ALA142 4.5 33.8 1.0 O A:MET139 4.5 32.5 1.0 CD1 A:67I303 4.6 27.8 1.0 CE3 A:67I303 4.7 28.3 1.0 CA A:ALA142 4.7 35.5 1.0 CA A:GLY143 4.9 32.2 1.0 O A:ALA142 4.9 30.9 1.0 CG A:MET139 5.0 51.5 1.0 CG A:67I303 5.0 28.1 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+


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 and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Br303 b:34.5 occ:1.00 BR1 B:67I303 0.0 34.5 1.0 CZ3 B:67I303 1.8 26.1 1.0 CH2 B:67I303 2.8 29.4 1.0 CE3 B:67I303 2.8 26.1 1.0 CD2 B:PHE44 3.9 30.4 1.0 CZ2 B:67I303 4.0 29.4 1.0 CD2 B:67I303 4.1 24.3 1.0 CG2 B:ILE41 4.2 24.3 1.0 CG1 B:ILE41 4.2 24.7 1.0 CG B:PHE44 4.2 25.6 1.0 CE2 B:PHE221 4.2 33.0 1.0 CZ B:PHE221 4.2 29.8 1.0 CE2 B:PHE44 4.3 28.6 1.0 CD1 B:ILE41 4.5 28.9 1.0 CE2 B:67I303 4.6 26.3 1.0 CD1 B:ILE146 4.6 29.1 1.0 CB B:PHE44 4.6 26.4 1.0 CD2 B:LEU217 4.6 33.2 1.0 CD1 B:LEU217 4.6 28.0 1.0 CE2 B:PHE147 4.6 27.0 1.0 CB B:ILE41 4.7 24.7 1.0 CG2 B:ILE146 4.8 28.7 1.0 CZ B:PHE147 4.8 28.1 1.0 CD1 B:PHE44 4.8 26.8 1.0 CZ B:PHE44 4.9 30.0 1.0 OH B:TYR167 5.0 27.0 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+


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 and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Br303 b:43.4 occ:1.00 BR2 B:67I303 0.0 43.4 1.0 CZ2 B:67I303 2.0 29.4 1.0 CE2 B:67I303 2.8 26.3 1.0 CH2 B:67I303 3.0 29.4 1.0 NE1 B:67I303 3.0 27.1 1.0 OG B:SER214 3.1 39.7 1.0 SD B:MET139 3.7 56.1 1.0 CB B:SER214 3.7 39.1 1.0 CB B:ALA142 3.8 30.1 1.0 CD2 B:LEU116 3.9 35.2 1.0 CD1 B:ILE146 4.0 29.1 1.0 CD2 B:67I303 4.1 24.3 1.0 CE B:MET139 4.2 53.9 1.0 CZ3 B:67I303 4.2 26.1 1.0 CD1 B:67I303 4.4 27.5 1.0 N B:GLY143 4.4 31.5 1.0 CA B:SER214 4.4 33.1 1.0 O B:MET139 4.5 26.3 1.0 C B:ALA142 4.5 30.1 1.0 CE3 B:67I303 4.6 26.1 1.0 CA B:ALA142 4.8 28.3 1.0 CG B:67I303 4.9 27.8 1.0 CA B:GLY143 4.9 31.6 1.0 CD1 B:LEU217 4.9 28.0 1.0 O B:ALA142 5.0 27.9 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 and Two FE2+ To Be Published.