Iron 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
Bromine	(Br)	4 atoms

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Aetd in Complex with 5,7-Dibromo-L-Tryptophan and Two FE2+, PDB code: 8ji3:
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 5,7-Dibromo-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 5,7-Dibromo-L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:32.2 occ:1.00 NE2 A:HIS172 2.0 38.5 1.0 N A:67I303 2.1 34.3 1.0 OXT A:67I303 2.1 38.0 1.0 ND1 A:HIS79 2.1 32.6 1.0 O A:HOH415 2.1 47.4 1.0 OE1 A:GLU176 2.2 51.2 1.0 C A:67I303 2.9 35.3 1.0 CE1 A:HIS172 3.0 34.1 1.0 CA A:67I303 3.0 32.1 1.0 CE1 A:HIS79 3.0 35.5 1.0 CD2 A:HIS172 3.1 32.1 1.0 CG A:HIS79 3.2 33.6 1.0 CD A:GLU176 3.2 50.9 1.0 CB A:HIS79 3.5 32.6 1.0 CB A:67I303 3.8 31.8 1.0 CG A:GLU176 3.9 51.4 1.0 ND1 A:HIS172 4.1 32.2 1.0 O A:67I303 4.1 35.8 1.0 OD1 A:ASP76 4.2 36.6 1.0 CG A:HIS172 4.2 32.4 1.0 OE2 A:GLU176 4.2 47.0 1.0 NE2 A:HIS79 4.2 33.9 1.0 CD2 A:HIS79 4.3 33.6 1.0 FE A:FE2302 4.8 43.8 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe302 b:43.8 occ:1.00 OE2 A:GLU140 1.5 34.2 1.0 OE2 A:GLU176 2.0 47.0 1.0 OD1 A:ASP76 2.1 36.6 1.0 ND1 A:HIS179 2.1 72.8 1.0 CD A:GLU140 2.5 49.7 1.0 OD2 A:ASP76 2.7 39.1 1.0 CG A:ASP76 2.7 33.9 1.0 OE1 A:GLU140 2.9 53.3 1.0 CD A:GLU176 2.9 50.9 1.0 CE1 A:HIS179 2.9 76.4 1.0 OE1 A:GLU176 3.1 51.2 1.0 CG A:HIS179 3.3 79.8 1.0 O A:HOH415 3.6 47.4 1.0 CB A:HIS179 3.8 77.4 1.0 CG A:GLU140 3.9 44.4 1.0 NE2 A:HIS72 4.0 66.3 1.0 NE2 A:HIS179 4.1 79.5 1.0 CB A:ASP76 4.1 33.1 1.0 CG A:GLU176 4.3 51.4 1.0 CD2 A:HIS179 4.3 75.1 1.0 O A:HOH437 4.4 46.0 1.0 CA A:GLU176 4.6 46.1 1.0 CE1 A:HIS79 4.6 35.5 1.0 CE1 A:HIS72 4.7 67.5 1.0 CD2 A:HIS72 4.7 60.1 1.0 CB A:GLU176 4.7 48.2 1.0 CA A:ASP76 4.7 37.3 1.0 FE A:FE2301 4.8 32.2 1.0 CB A:GLU140 4.8 42.4 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:26.0 occ:1.00 O B:67I303 2.0 31.2 1.0 OE2 B:GLU176 2.1 37.3 1.0 NE2 B:HIS172 2.1 30.5 1.0 ND1 B:HIS79 2.1 26.6 1.0 O B:HOH409 2.1 34.9 1.0 N B:67I303 2.2 27.6 1.0 C B:67I303 2.8 32.9 1.0 CE1 B:HIS79 3.0 25.6 1.0 CA B:67I303 3.0 29.2 1.0 CE1 B:HIS172 3.1 28.0 1.0 CD2 B:HIS172 3.1 29.5 1.0 CD B:GLU176 3.2 32.6 1.0 CG B:HIS79 3.2 31.0 1.0 CB B:HIS79 3.5 27.4 1.0 CG B:GLU176 3.9 37.5 1.0 CB B:67I303 3.9 28.4 1.0 OXT B:67I303 4.1 30.3 1.0 OE1 B:GLU176 4.1 39.0 1.0 ND1 B:HIS172 4.2 30.8 1.0 NE2 B:HIS79 4.2 26.1 1.0 OD1 B:ASP76 4.2 28.9 1.0 CG B:HIS172 4.3 30.9 1.0 CD2 B:HIS79 4.3 29.2 1.0 FE B:FE2302 4.8 32.8 1.0 O B:HOH481 5.0 39.1 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe302 b:32.8 occ:1.00 OE2 B:GLU140 1.9 40.3 1.0 OD1 B:ASP76 1.9 28.9 1.0 OE1 B:GLU176 2.0 39.0 1.0 ND1 B:HIS179 2.0 36.9 1.0 CG B:ASP76 2.6 32.6 1.0 OD2 B:ASP76 2.7 39.1 1.0 CD B:GLU140 2.9 45.5 1.0 CD B:GLU176 3.0 32.6 1.0 CE1 B:HIS179 3.0 43.0 1.0 CG B:HIS179 3.1 44.4 1.0 OE2 B:GLU176 3.2 37.3 1.0 OE1 B:GLU140 3.3 47.6 1.0 CB B:HIS179 3.4 48.5 1.0 O B:HOH409 3.6 34.9 1.0 NE2 B:HIS72 3.9 72.7 1.0 CB B:ASP76 4.0 26.7 1.0 NE2 B:HIS179 4.1 45.5 1.0 O B:HOH481 4.2 39.1 1.0 CD2 B:HIS179 4.2 44.2 1.0 CG B:GLU140 4.2 39.2 1.0 CG B:GLU176 4.4 37.5 1.0 CE1 B:HIS72 4.5 72.7 1.0 CD2 B:HIS72 4.6 69.3 1.0 CA B:GLU176 4.6 36.2 1.0 CA B:ASP76 4.7 30.3 1.0 CE1 B:HIS79 4.8 25.6 1.0 FE B:FE2301 4.8 26.0 1.0 CB B:GLU176 4.9 36.9 1.0 CA B:HIS179 4.9 49.4 1.0 CB B:GLU140 5.0 35.6 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 and Two FE2+ To Be Published.