Iron in PDB 6e44: Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State

All present enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State:
1.13.11.52;

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State, PDB code: 6e44 was solved by S.Luo, L.Tong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.04 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.082, 196.995, 116.242, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.5

The binding sites of Iron atom in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State (pdb code 6e44). 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 Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State, PDB code: 6e44:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State


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 Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:38.1 occ:1.00 FE A:HEM501 0.0 38.1 1.0 NA A:HEM501 2.0 35.6 1.0 NE2 A:HIS346 2.0 38.5 1.0 NC A:HEM501 2.1 35.0 1.0 NB A:HEM501 2.1 33.9 1.0 ND A:HEM501 2.1 38.8 1.0 O A:ALA264 2.5 39.7 1.0 C4A A:HEM501 2.9 37.6 1.0 CE1 A:HIS346 3.0 39.6 1.0 C1B A:HEM501 3.0 33.7 1.0 C1A A:HEM501 3.0 39.5 1.0 C4C A:HEM501 3.0 34.8 1.0 CD2 A:HIS346 3.0 39.7 1.0 C1D A:HEM501 3.1 37.5 1.0 C4D A:HEM501 3.1 35.8 1.0 C4B A:HEM501 3.1 33.6 1.0 C1C A:HEM501 3.1 35.5 1.0 CHB A:HEM501 3.3 33.7 1.0 CHD A:HEM501 3.4 32.7 1.0 CHA A:HEM501 3.4 38.8 1.0 CHC A:HEM501 3.5 34.8 1.0 C A:ALA264 3.6 41.4 1.0 ND1 A:HIS346 4.1 36.6 1.0 CG A:HIS346 4.2 37.8 1.0 C3A A:HEM501 4.2 42.9 1.0 CA A:GLY265 4.2 35.2 1.0 C2A A:HEM501 4.2 42.9 1.0 C2B A:HEM501 4.3 35.6 1.0 C3C A:HEM501 4.3 34.6 1.0 N A:GLY265 4.3 37.5 1.0 C2D A:HEM501 4.3 38.0 1.0 C3D A:HEM501 4.3 38.0 1.0 C3B A:HEM501 4.3 33.2 1.0 C2C A:HEM501 4.3 35.7 1.0 CB A:ALA264 4.4 34.1 1.0 CA A:ALA264 4.6 35.9 1.0 O A:HOH724 4.6 34.4 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State


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 Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:36.3 occ:1.00 FE B:HEM501 0.0 36.3 1.0 NA B:HEM501 2.0 38.0 1.0 NB B:HEM501 2.0 31.4 1.0 NE2 B:HIS346 2.0 31.7 1.0 NC B:HEM501 2.0 35.5 1.0 ND B:HEM501 2.1 35.5 1.0 C4A B:HEM501 2.9 40.6 1.0 C1B B:HEM501 2.9 33.4 1.0 CE1 B:HIS346 3.0 33.9 1.0 C1A B:HEM501 3.0 40.1 1.0 CD2 B:HIS346 3.1 32.6 1.0 C4C B:HEM501 3.1 36.7 1.0 C4B B:HEM501 3.1 33.0 1.0 C1C B:HEM501 3.1 34.2 1.0 C1D B:HEM501 3.1 36.2 1.0 C4D B:HEM501 3.1 35.9 1.0 CHB B:HEM501 3.3 35.5 1.0 CHD B:HEM501 3.4 35.6 1.0 CHA B:HEM501 3.4 38.8 1.0 CHC B:HEM501 3.5 35.5 1.0 CB B:ALA264 3.5 44.8 1.0 ND1 B:HIS346 4.1 32.5 1.0 CG B:HIS346 4.2 32.7 1.0 C3A B:HEM501 4.2 43.2 1.0 C2B B:HEM501 4.2 32.3 1.0 C2A B:HEM501 4.2 43.2 1.0 C3B B:HEM501 4.2 30.9 1.0 C3C B:HEM501 4.3 35.3 1.0 C2C B:HEM501 4.3 36.9 1.0 C3D B:HEM501 4.3 34.3 1.0 C2D B:HEM501 4.3 35.6 1.0 C B:ALA264 4.4 43.7 1.0 O B:HOH698 4.4 44.8 1.0 N B:GLY265 4.5 37.5 1.0 CA B:ALA264 4.5 40.8 1.0 O B:ALA264 4.9 36.9 1.0 CA B:GLY265 5.0 35.5 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State


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 Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:31.9 occ:1.00 FE C:HEM501 0.0 31.9 1.0 NA C:HEM501 2.0 30.4 1.0 NC C:HEM501 2.0 27.7 1.0 NB C:HEM501 2.0 31.4 1.0 NE2 C:HIS346 2.0 31.0 1.0 ND C:HEM501 2.1 31.9 1.0 O C:ALA264 2.5 32.8 1.0 CE1 C:HIS346 3.0 33.8 1.0 C1B C:HEM501 3.0 29.5 1.0 C4A C:HEM501 3.0 31.5 1.0 C4C C:HEM501 3.0 29.1 1.0 CD2 C:HIS346 3.0 31.9 1.0 C1A C:HEM501 3.0 35.7 1.0 C4D C:HEM501 3.1 31.8 1.0 C1C C:HEM501 3.1 30.6 1.0 C1D C:HEM501 3.1 31.9 1.0 C4B C:HEM501 3.1 30.4 1.0 CHB C:HEM501 3.4 30.9 1.0 CHA C:HEM501 3.4 32.7 1.0 CHD C:HEM501 3.4 30.6 1.0 CHC C:HEM501 3.5 30.5 1.0 C C:ALA264 3.5 34.4 1.0 ND1 C:HIS346 4.1 29.7 1.0 CG C:HIS346 4.1 30.6 1.0 CA C:GLY265 4.1 30.9 1.0 C3A C:HEM501 4.2 38.8 1.0 C2A C:HEM501 4.2 35.6 1.0 C2B C:HEM501 4.2 31.2 1.0 C3C C:HEM501 4.3 28.3 1.0 N C:GLY265 4.3 32.4 1.0 C2C C:HEM501 4.3 31.0 1.0 C3B C:HEM501 4.3 29.6 1.0 C3D C:HEM501 4.3 31.1 1.0 C2D C:HEM501 4.3 32.9 1.0 CB C:ALA264 4.4 31.9 1.0 CA C:ALA264 4.5 31.1 1.0 O C:HOH728 4.6 30.8 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State


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 Human Indoleamine 2,3-Dioxygenase 1 (IDO1) Free Enzyme in the Ferric State within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:34.7 occ:1.00 FE D:HEM501 0.0 34.7 1.0 NA D:HEM501 2.0 35.2 1.0 NB D:HEM501 2.0 31.4 1.0 NE2 D:HIS346 2.0 30.4 1.0 ND D:HEM501 2.0 34.9 1.0 NC D:HEM501 2.0 33.1 1.0 C4A D:HEM501 3.0 37.8 1.0 CE1 D:HIS346 3.0 32.0 1.0 C1B D:HEM501 3.0 31.5 1.0 CD2 D:HIS346 3.0 32.5 1.0 C1A D:HEM501 3.0 39.4 1.0 C1D D:HEM501 3.0 33.9 1.0 C4C D:HEM501 3.0 33.7 1.0 C4B D:HEM501 3.1 32.9 1.0 C4D D:HEM501 3.1 34.4 1.0 C1C D:HEM501 3.1 32.0 1.0 CHB D:HEM501 3.3 32.7 1.0 CHD D:HEM501 3.4 33.9 1.0 CHA D:HEM501 3.4 37.1 1.0 CHC D:HEM501 3.5 31.3 1.0 CB D:ALA264 4.0 40.7 1.0 ND1 D:HIS346 4.1 29.5 1.0 CG D:HIS346 4.1 31.0 1.0 C3A D:HEM501 4.2 43.9 1.0 C2B D:HEM501 4.2 31.8 1.0 C2A D:HEM501 4.2 42.4 1.0 C3B D:HEM501 4.3 32.6 1.0 C2D D:HEM501 4.3 35.7 1.0 C3D D:HEM501 4.3 32.9 1.0 C3C D:HEM501 4.3 34.8 1.0 C2C D:HEM501 4.3 33.0 1.0 N D:GLY265 4.5 36.8 1.0 C D:ALA264 4.6 40.2 1.0 CA D:ALA264 4.8 39.9 1.0

S.Luo, K.Xu, S.Xiang, J.Chen, C.Chen, C.Guo, Y.Tong, L.Tong. High-Resolution Structures of Inhibitor Complexes of Human Indoleamine 2,3-Dioxygenase 1 in A New Crystal Form. Acta Crystallogr F Struct V. 74 717 2018BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 30387777
DOI: 10.1107/S2053230X18012955