Iron in PDB 6azu: Holo IDO1 Crystal Structure

All present enzymatic activity of Holo IDO1 Crystal Structure:
1.13.11.52;

The structure of Holo IDO1 Crystal Structure, PDB code: 6azu was solved by H.A.Lewis, C.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.02 / 2.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	119.109, 177.513, 101.253, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 27.2

The binding sites of Iron atom in the Holo IDO1 Crystal Structure (pdb code 6azu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Holo IDO1 Crystal Structure, PDB code: 6azu:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Holo IDO1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Holo IDO1 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:84.0 occ:1.00 FE A:HEM501 0.0 84.0 1.0 NB A:HEM501 1.8 22.5 1.0 ND A:HEM501 1.9 3.2 1.0 NC A:HEM501 2.0 39.1 1.0 NA A:HEM501 2.1 38.9 1.0 NE2 A:HIS346 2.4 56.3 1.0 O A:ALA264 2.4 73.0 1.0 C1B A:HEM501 2.9 21.9 1.0 C1D A:HEM501 2.9 19.3 1.0 C4B A:HEM501 2.9 28.7 1.0 C4D A:HEM501 3.0 21.9 1.0 C4C A:HEM501 3.1 27.1 1.0 C1C A:HEM501 3.1 35.5 1.0 C4A A:HEM501 3.1 34.0 1.0 C1A A:HEM501 3.1 33.5 1.0 CD2 A:HIS346 3.2 44.5 1.0 CHD A:HEM501 3.4 12.5 1.0 CHB A:HEM501 3.4 18.7 1.0 CHC A:HEM501 3.4 30.4 1.0 CE1 A:HIS346 3.4 48.0 1.0 CHA A:HEM501 3.5 33.8 1.0 C A:ALA264 3.6 47.2 1.0 CA A:GLY265 4.1 30.6 1.0 C2B A:HEM501 4.1 22.2 1.0 C3B A:HEM501 4.1 27.8 1.0 C2D A:HEM501 4.2 15.9 1.0 C3D A:HEM501 4.2 19.0 1.0 C3C A:HEM501 4.3 23.2 1.0 N A:GLY265 4.3 37.5 1.0 C2C A:HEM501 4.3 28.4 1.0 C3A A:HEM501 4.3 31.8 1.0 CG A:HIS346 4.4 43.2 1.0 C2A A:HEM501 4.4 23.8 1.0 ND1 A:HIS346 4.5 44.9 1.0 CB A:ALA264 4.6 42.5 1.0 CA A:ALA264 4.6 44.2 1.0

Iron binding site 2 out of 4 in the Holo IDO1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Holo IDO1 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:49.0 occ:1.00 FE B:HEM501 0.0 49.0 1.0 NB B:HEM501 1.9 26.9 1.0 NC B:HEM501 2.0 36.3 1.0 ND B:HEM501 2.0 9.2 1.0 NA B:HEM501 2.1 26.6 1.0 NE2 B:HIS346 2.4 38.5 1.0 O B:ALA264 2.4 52.9 1.0 C1B B:HEM501 2.9 28.1 1.0 C4C B:HEM501 3.0 30.0 1.0 C1D B:HEM501 3.0 22.6 1.0 C4A B:HEM501 3.0 28.3 1.0 C4B B:HEM501 3.0 23.6 1.0 C1C B:HEM501 3.1 36.9 1.0 C4D B:HEM501 3.1 26.2 1.0 C1A B:HEM501 3.2 31.0 1.0 CD2 B:HIS346 3.2 34.4 1.0 CHB B:HEM501 3.3 28.3 1.0 CHD B:HEM501 3.3 19.3 1.0 CE1 B:HIS346 3.4 42.4 1.0 CHC B:HEM501 3.5 24.3 1.0 CHA B:HEM501 3.6 28.5 1.0 C B:ALA264 3.6 42.4 1.0 CA B:GLY265 4.0 37.1 1.0 C2B B:HEM501 4.2 21.5 1.0 C3C B:HEM501 4.2 32.8 1.0 N B:GLY265 4.2 44.4 1.0 C2C B:HEM501 4.2 40.6 1.0 C3B B:HEM501 4.3 26.0 1.0 C2D B:HEM501 4.3 22.1 1.0 C3A B:HEM501 4.3 25.7 1.0 CG B:HIS346 4.3 39.6 1.0 C3D B:HEM501 4.3 18.6 1.0 C2A B:HEM501 4.4 31.2 1.0 ND1 B:HIS346 4.4 49.8 1.0 CA B:ALA264 4.8 44.4 1.0 CB B:ALA264 4.9 39.0 1.0

Iron binding site 3 out of 4 in the Holo IDO1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Holo IDO1 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:0.8 occ:1.00 FE C:HEM501 0.0 0.8 1.0 NA C:HEM501 2.0 45.1 1.0 NB C:HEM501 2.0 40.4 1.0 ND C:HEM501 2.0 54.7 1.0 NC C:HEM501 2.0 44.0 1.0 NE2 C:HIS346 2.3 47.0 1.0 O C:ALA264 2.4 52.1 1.0 CE1 C:HIS346 2.9 48.6 1.0 C4C C:HEM501 3.0 33.6 1.0 C1A C:HEM501 3.0 49.5 1.0 C4D C:HEM501 3.0 55.1 1.0 C1C C:HEM501 3.0 45.9 1.0 C4A C:HEM501 3.0 43.5 1.0 C1B C:HEM501 3.1 40.4 1.0 C1D C:HEM501 3.1 49.6 1.0 C4B C:HEM501 3.1 42.3 1.0 CHA C:HEM501 3.4 52.8 1.0 CHD C:HEM501 3.4 41.7 1.0 CHB C:HEM501 3.4 33.7 1.0 CHC C:HEM501 3.4 47.1 1.0 CD2 C:HIS346 3.5 45.3 1.0 C C:ALA264 3.6 42.1 1.0 CA C:GLY265 4.1 42.8 1.0 ND1 C:HIS346 4.1 45.1 1.0 C3C C:HEM501 4.2 22.9 1.0 C2C C:HEM501 4.2 35.7 1.0 C2A C:HEM501 4.3 47.7 1.0 N C:GLY265 4.3 41.0 1.0 C3A C:HEM501 4.3 47.4 1.0 C2B C:HEM501 4.3 34.3 1.0 C3D C:HEM501 4.3 50.5 1.0 C2D C:HEM501 4.3 45.1 1.0 C3B C:HEM501 4.3 35.4 1.0 CG C:HIS346 4.4 44.6 1.0 CA C:ALA264 4.7 43.7 1.0 CB C:ALA264 4.8 33.5 1.0

Iron binding site 4 out of 4 in the Holo IDO1 Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Holo IDO1 Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:79.3 occ:1.00 FE D:HEM501 0.0 79.3 1.0 NC D:HEM501 2.0 55.0 1.0 ND D:HEM501 2.0 50.3 1.0 NA D:HEM501 2.1 43.8 1.0 NB D:HEM501 2.1 58.2 1.0 NE2 D:HIS346 2.3 50.5 1.0 O D:ALA264 2.5 51.4 1.0 C4C D:HEM501 3.0 55.3 1.0 C1C D:HEM501 3.0 59.9 1.0 C1D D:HEM501 3.0 50.6 1.0 CE1 D:HIS346 3.1 43.9 1.0 C4A D:HEM501 3.1 44.1 1.0 C1B D:HEM501 3.1 45.8 1.0 C4D D:HEM501 3.1 48.8 1.0 C1A D:HEM501 3.1 49.5 1.0 C4B D:HEM501 3.1 53.7 1.0 CD2 D:HIS346 3.4 49.3 1.0 CHD D:HEM501 3.4 51.2 1.0 CHB D:HEM501 3.4 38.1 1.0 CHC D:HEM501 3.5 54.5 1.0 CHA D:HEM501 3.5 56.3 1.0 C D:ALA264 3.7 62.4 1.0 C3C D:HEM501 4.2 51.1 1.0 C2C D:HEM501 4.2 58.6 1.0 ND1 D:HIS346 4.2 44.0 1.0 C2D D:HEM501 4.3 41.2 1.0 CA D:GLY265 4.3 53.6 1.0 C3D D:HEM501 4.3 36.0 1.0 C3A D:HEM501 4.3 45.2 1.0 C2B D:HEM501 4.3 41.1 1.0 C2A D:HEM501 4.3 41.4 1.0 C3B D:HEM501 4.3 45.2 1.0 CG D:HIS346 4.4 43.9 1.0 N D:GLY265 4.4 56.7 1.0 CA D:ALA264 4.7 71.8 1.0 CB D:ALA264 4.9 45.9 1.0

M.T.Nelp, P.A.Kates, J.T.Hunt, J.A.Newitt, A.Balog, D.Maley, X.Zhu, L.Abell, A.Allentoff, R.Borzilleri, H.A.Lewis, Z.Lin, S.P.Seitz, C.Yan, J.T.Groves. Immune-Modulating Enzyme Indoleamine 2,3-Dioxygenase Is Effectively Inhibited By Targeting Its Apo-Form. Proc. Natl. Acad. Sci. V. 115 3249 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 29531094
DOI: 10.1073/PNAS.1719190115