Iron in PDB 8ji5: Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+

The structure of Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+, PDB code: 8ji5 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)	22.77 / 2.01
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	65.633, 65.633, 117.313, 90, 90, 90
R / Rfree (%)	20.6 / 27.3

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

Bromine	(Br)	2 atoms
Nickel	(Ni)	1 atom

The binding sites of Iron atom in the Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+ (pdb code 8ji5). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+, PDB code: 8ji5:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:21.7 occ:1.00 O A:HOH408 1.6 28.3 1.0 ND1 A:HIS79 2.0 20.8 1.0 NE2 A:HIS172 2.1 21.1 1.0 O A:64X303 2.1 26.0 1.0 N A:64X303 2.3 25.6 1.0 OE1 A:GLU176 2.4 39.9 1.0 CE1 A:HIS79 2.9 22.7 1.0 C A:64X303 2.9 28.2 1.0 CE1 A:HIS172 3.1 21.9 1.0 CG A:HIS79 3.1 21.9 1.0 CA A:64X303 3.1 27.1 1.0 CD2 A:HIS172 3.2 21.1 1.0 CD A:GLU176 3.3 38.6 1.0 CB A:HIS79 3.5 21.1 1.0 OE2 A:GLU176 3.8 38.9 1.0 CB A:64X303 3.9 24.1 1.0 NE2 A:HIS79 4.1 22.9 1.0 OXT A:64X303 4.2 29.5 1.0 ND1 A:HIS172 4.2 21.1 1.0 CD2 A:HIS79 4.2 23.6 1.0 CG A:HIS172 4.3 21.9 1.0 OD1 A:ASP76 4.4 28.7 1.0 CG A:GLU176 4.4 42.9 1.0 FE A:FE2302 4.9 35.2 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe302 b:35.2 occ:1.00 OE2 A:GLU176 1.7 38.9 1.0 OE2 A:GLU140 1.7 27.8 1.0 ND1 A:HIS179 2.2 67.9 1.0 OD1 A:ASP76 2.2 28.7 1.0 CD A:GLU140 2.7 36.4 1.0 OD2 A:ASP76 2.8 26.8 1.0 CG A:ASP76 2.8 27.1 1.0 CD A:GLU176 3.0 38.6 1.0 CE1 A:HIS179 3.0 73.9 1.0 OE1 A:GLU140 3.1 36.1 1.0 CG A:HIS179 3.1 69.8 1.0 CB A:HIS179 3.6 68.1 1.0 O A:HOH408 3.7 28.3 1.0 OE1 A:GLU176 3.8 39.9 1.0 CG A:GLU176 3.9 42.9 1.0 NE2 A:HIS72 4.0 51.4 1.0 NE2 A:HIS179 4.0 74.3 1.0 CG A:GLU140 4.1 33.3 1.0 CD2 A:HIS179 4.1 72.3 1.0 CB A:ASP76 4.2 29.6 1.0 O A:HOH445 4.6 33.2 1.0 CE1 A:HIS79 4.7 22.7 1.0 CA A:GLU176 4.7 40.0 1.0 CD2 A:HIS72 4.7 51.4 1.0 CE1 A:HIS72 4.8 55.1 1.0 CA A:ASP76 4.8 31.3 1.0 FE A:FE2301 4.9 21.7 1.0 CB A:GLU176 4.9 40.3 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:14.9 occ:1.00 O B:HOH401 1.9 21.2 1.0 OE1 B:GLU176 1.9 26.7 1.0 OXT B:64X303 2.0 19.3 1.0 NE2 B:HIS172 2.0 16.8 1.0 ND1 B:HIS79 2.2 12.6 1.0 N B:64X303 2.3 20.5 1.0 C B:64X303 2.9 21.6 1.0 CE1 B:HIS172 3.0 18.5 1.0 CD B:GLU176 3.1 26.6 1.0 CD2 B:HIS172 3.1 17.6 1.0 CE1 B:HIS79 3.1 13.5 1.0 CA B:64X303 3.1 19.9 1.0 CG B:HIS79 3.2 14.0 1.0 CB B:HIS79 3.6 13.7 1.0 CG B:GLU176 3.8 27.4 1.0 CB B:64X303 3.9 19.3 1.0 OE2 B:GLU176 4.0 23.4 1.0 OD1 B:ASP76 4.1 23.0 1.0 O B:64X303 4.1 22.7 1.0 ND1 B:HIS172 4.1 18.2 1.0 CG B:HIS172 4.2 17.5 1.0 NE2 B:HIS79 4.3 13.2 1.0 CD2 B:HIS79 4.4 13.6 1.0 FE B:FE2302 4.9 24.0 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe302 b:24.0 occ:1.00 OE2 B:GLU140 1.8 33.5 1.0 OE2 B:GLU176 2.0 23.4 1.0 ND1 B:HIS179 2.1 42.0 1.0 OD1 B:ASP76 2.1 23.0 1.0 OD2 B:ASP76 2.4 25.1 1.0 CG B:ASP76 2.5 22.3 1.0 CD B:GLU140 2.7 30.8 1.0 CD B:GLU176 3.0 26.6 1.0 OE1 B:GLU140 3.0 29.3 1.0 CE1 B:HIS179 3.0 44.7 1.0 CG B:HIS179 3.1 46.6 1.0 OE1 B:GLU176 3.3 26.7 1.0 CB B:HIS179 3.5 47.7 1.0 O B:HOH401 3.7 21.2 1.0 NE2 B:HIS72 3.8 55.0 1.0 CB B:ASP76 4.0 20.7 1.0 CG B:GLU140 4.1 29.7 1.0 NE2 B:HIS179 4.2 46.3 1.0 CE1 B:HIS72 4.2 55.3 1.0 O B:HOH466 4.2 28.3 1.0 CD2 B:HIS179 4.2 45.9 1.0 CG B:GLU176 4.3 27.4 1.0 CA B:GLU176 4.6 29.9 1.0 CD2 B:HIS72 4.6 50.4 1.0 CA B:ASP76 4.7 20.7 1.0 CB B:GLU176 4.8 26.9 1.0 CE1 B:HIS79 4.8 13.5 1.0 FE B:FE2301 4.9 14.9 1.0 CB B:GLU140 4.9 24.9 1.0 CA B:HIS179 5.0 49.7 1.0

H.Li, L.Dai, H.B.Zheng, C.-C.Chen, R.-T.Guo. Crystal Structure of Aetd in Complex with 5-Bromo-L-Tryptophan and Two FE2+ To Be Published.