Iron in PDB 8ji7: Crystal Structure of Aetd in Complex with L-Tryptophan and Two FE2+

The structure of Crystal Structure of Aetd in Complex with L-Tryptophan and Two FE2+, PDB code: 8ji7 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)	23.42 / 1.61
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	65.353, 65.353, 117.269, 90, 90, 90
R / Rfree (%)	22.1 / 27.6

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

Nickel

(Ni)

1 atom

The binding sites of Iron atom in the Crystal Structure of Aetd in Complex with L-Tryptophan and Two FE2+ (pdb code 8ji7). 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 L-Tryptophan and Two FE2+, PDB code: 8ji7:
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 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 L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:12.9 occ:1.00 O A:HOH406 1.9 25.2 1.0 OXT A:TRP303 2.0 14.6 1.0 ND1 A:HIS79 2.1 16.7 1.0 NE2 A:HIS172 2.2 15.0 1.0 OE1 A:GLU176 2.2 28.3 1.0 N A:TRP303 2.4 17.7 1.0 C A:TRP303 2.9 16.3 1.0 CE1 A:HIS79 3.0 16.2 1.0 CD2 A:HIS172 3.1 13.9 1.0 CA A:TRP303 3.2 15.9 1.0 CG A:HIS79 3.2 14.8 1.0 CE1 A:HIS172 3.2 13.4 1.0 CD A:GLU176 3.3 32.5 1.0 CB A:HIS79 3.6 14.4 1.0 CB A:TRP303 3.9 16.2 1.0 O A:TRP303 4.1 14.3 1.0 CG A:GLU176 4.1 33.9 1.0 NE2 A:HIS79 4.2 17.1 1.0 OE2 A:GLU176 4.2 31.5 1.0 CD2 A:HIS79 4.3 16.4 1.0 ND1 A:HIS172 4.3 14.7 1.0 CG A:HIS172 4.3 15.2 1.0 OD1 A:ASP76 4.4 18.0 1.0 FE A:FE2302 4.9 27.8 1.0 CE2 A:PHE48 4.9 11.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Aetd in Complex with 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 L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe302 b:27.8 occ:1.00 OE2 A:GLU140 1.7 20.8 1.0 OD1 A:ASP76 2.1 18.0 1.0 OE2 A:GLU176 2.2 31.5 1.0 ND1 A:HIS179 2.2 60.0 1.0 CD A:GLU140 2.5 24.1 1.0 CG A:ASP76 2.7 19.1 1.0 OD2 A:ASP76 2.7 21.0 1.0 OE1 A:GLU140 2.8 30.9 1.0 CE1 A:HIS179 2.9 64.0 1.0 CD A:GLU176 3.0 32.5 1.0 OE1 A:GLU176 3.2 28.3 1.0 CG A:HIS179 3.4 65.0 1.0 O A:HOH406 3.6 25.2 1.0 NE2 A:HIS72 3.9 40.1 1.0 CG A:GLU140 4.0 21.2 1.0 CB A:HIS179 4.0 66.7 1.0 NE2 A:HIS179 4.1 65.2 1.0 CB A:ASP76 4.2 17.2 1.0 CD2 A:HIS179 4.4 65.0 1.0 CG A:GLU176 4.4 33.9 1.0 O A:HOH433 4.4 22.7 1.0 CA A:GLU176 4.6 35.3 1.0 CD2 A:HIS72 4.6 39.0 1.0 CE1 A:HIS79 4.7 16.2 1.0 CA A:ASP76 4.7 18.9 1.0 CE1 A:HIS72 4.7 41.6 1.0 CB A:GLU176 4.8 34.9 1.0 FE A:FE2301 4.9 12.9 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Aetd in Complex with 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 L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:6.6 occ:1.00 N B:TRP303 2.1 10.4 1.0 ND1 B:HIS79 2.1 9.7 1.0 O B:TRP303 2.1 10.2 1.0 NE2 B:HIS172 2.1 10.5 1.0 O B:HOH453 2.3 18.9 1.0 OE1 B:GLU176 2.3 19.7 1.0 C B:TRP303 2.9 11.7 1.0 CA B:TRP303 3.0 10.1 1.0 CE1 B:HIS79 3.0 10.2 1.0 CE1 B:HIS172 3.1 8.9 1.0 CG B:HIS79 3.2 9.2 1.0 CD2 B:HIS172 3.2 8.8 1.0 CD B:GLU176 3.2 21.1 1.0 CB B:HIS79 3.6 8.2 1.0 OE2 B:GLU176 3.6 22.5 1.0 CB B:TRP303 3.9 10.2 1.0 OXT B:TRP303 4.0 9.0 1.0 NE2 B:HIS79 4.2 9.1 1.0 ND1 B:HIS172 4.2 8.9 1.0 OD1 B:ASP76 4.2 15.8 1.0 CD2 B:HIS79 4.2 9.6 1.0 CG B:HIS172 4.3 9.2 1.0 CG B:GLU176 4.4 25.6 1.0 CE2 B:PHE48 4.9 10.3 1.0 FE B:FE2302 4.9 16.7 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Aetd in Complex with 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 L-Tryptophan and Two FE2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe302 b:16.7 occ:1.00 OE2 B:GLU176 1.6 22.5 1.0 OE2 B:GLU140 1.9 23.2 1.0 ND1 B:HIS179 2.0 25.6 1.0 OD1 B:ASP76 2.2 15.8 1.0 OD2 B:ASP76 2.2 18.1 1.0 CG B:ASP76 2.5 13.7 1.0 CD B:GLU176 2.7 21.1 1.0 CE1 B:HIS179 2.9 27.9 1.0 CD B:GLU140 2.9 24.0 1.0 CG B:HIS179 3.0 29.8 1.0 CB B:HIS179 3.4 31.4 1.0 OE1 B:GLU140 3.4 24.5 1.0 CG B:GLU176 3.5 25.6 1.0 OE1 B:GLU176 3.6 19.7 1.0 CE1 B:HIS72 3.7 33.2 1.0 O B:HOH453 3.7 18.9 1.0 NE2 B:HIS72 3.9 34.1 1.0 CB B:ASP76 4.0 12.2 1.0 NE2 B:HIS179 4.0 29.1 1.0 CD2 B:HIS179 4.1 28.9 1.0 CG B:GLU140 4.2 19.7 1.0 O B:HOH522 4.2 19.8 1.0 ND1 B:HIS72 4.5 29.4 1.0 CA B:GLU176 4.5 26.1 1.0 CB B:GLU176 4.6 25.3 1.0 CE1 B:HIS79 4.7 10.2 1.0 CA B:ASP76 4.7 11.5 1.0 CD2 B:HIS72 4.9 31.2 1.0 CA B:HIS179 4.9 37.1 1.0 O B:HOH456 4.9 23.1 1.0 FE B:FE2301 4.9 6.6 1.0 CB B:GLU140 5.0 17.7 1.0

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