Iron in PDB 4pk6: Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative

All present enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative:
1.13.11.52;

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative, PDB code: 4pk6 was solved by T.Kohno, S.Tojo, T.Ishii, S.Kamioka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.65 / 3.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.080, 91.120, 135.690, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 25.6

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative (pdb code 4pk6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative, PDB code: 4pk6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative


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 the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:58.3 occ:1.00 FE A:HEM501 0.0 58.3 1.0 ND A:HEM501 1.9 60.0 1.0 NA A:HEM501 2.0 58.9 1.0 NC A:HEM501 2.1 59.6 1.0 NB A:HEM501 2.1 60.9 1.0 NE2 A:HIS346 2.1 57.1 1.0 N12 A:PKL502 2.1 51.6 1.0 C1D A:HEM501 2.9 59.3 1.0 C4D A:HEM501 2.9 59.6 1.0 C4C A:HEM501 3.0 60.8 1.0 C1A A:HEM501 3.0 59.1 1.0 CE1 A:HIS346 3.0 56.5 1.0 C4B A:HEM501 3.0 63.1 1.0 C4A A:HEM501 3.1 59.8 1.0 C1C A:HEM501 3.1 62.0 1.0 C1B A:HEM501 3.1 63.5 1.0 C13 A:PKL502 3.1 52.6 1.0 CD2 A:HIS346 3.1 58.3 1.0 C11 A:PKL502 3.2 51.0 1.0 CHD A:HEM501 3.3 60.5 1.0 CHA A:HEM501 3.4 59.8 1.0 CHC A:HEM501 3.4 63.5 1.0 CHB A:HEM501 3.5 62.5 1.0 S10 A:PKL502 4.0 50.5 1.0 C2D A:HEM501 4.1 57.8 1.0 ND1 A:HIS346 4.1 57.6 1.0 C3D A:HEM501 4.2 58.0 1.0 CG A:HIS346 4.2 59.2 1.0 C2A A:HEM501 4.2 58.9 1.0 C3C A:HEM501 4.2 63.1 1.0 C3A A:HEM501 4.2 59.7 1.0 C2C A:HEM501 4.3 63.5 1.0 N15 A:PKL502 4.3 50.1 1.0 C14 A:PKL502 4.3 52.4 1.0 C2B A:HEM501 4.3 65.4 1.0 C3B A:HEM501 4.3 65.8 1.0 CB A:ALA264 4.4 56.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative


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 the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:64.8 occ:1.00 FE B:HEM501 0.0 64.8 1.0 ND B:HEM501 1.9 68.3 1.0 NA B:HEM501 2.0 64.9 1.0 NC B:HEM501 2.1 66.9 1.0 NB B:HEM501 2.1 68.8 1.0 N12 B:PKL502 2.1 49.1 1.0 NE2 B:HIS346 2.2 51.1 1.0 C1D B:HEM501 2.9 67.8 1.0 C4D B:HEM501 2.9 68.1 1.0 C1A B:HEM501 3.0 65.6 1.0 C4B B:HEM501 3.0 70.5 1.0 C4C B:HEM501 3.0 67.8 1.0 C4A B:HEM501 3.1 65.7 1.0 C1C B:HEM501 3.1 69.3 1.0 C11 B:PKL502 3.1 50.0 1.0 C1B B:HEM501 3.1 70.1 1.0 C13 B:PKL502 3.1 52.1 1.0 CE1 B:HIS346 3.1 50.6 1.0 CD2 B:HIS346 3.2 52.6 1.0 CHD B:HEM501 3.4 67.8 1.0 CHA B:HEM501 3.4 67.7 1.0 CHC B:HEM501 3.4 71.1 1.0 CHB B:HEM501 3.5 68.8 1.0 S10 B:PKL502 3.9 51.7 1.0 C2D B:HEM501 4.2 67.1 1.0 C3D B:HEM501 4.2 67.0 1.0 N15 B:PKL502 4.2 51.1 1.0 C2A B:HEM501 4.2 64.7 1.0 C3A B:HEM501 4.2 64.7 1.0 C3C B:HEM501 4.3 67.8 1.0 ND1 B:HIS346 4.3 51.9 1.0 C14 B:PKL502 4.3 53.3 1.0 C2C B:HEM501 4.3 69.9 1.0 C2B B:HEM501 4.3 69.9 1.0 C3B B:HEM501 4.3 70.8 1.0 CB B:ALA264 4.3 59.7 1.0 CG B:HIS346 4.3 53.0 1.0

S.Tojo, T.Kohno, T.Tanaka, S.Kamioka, Y.Ota, T.Ishii, K.Kamimoto, S.Asano, Y.Isobe. Crystal Structures and Structure-Activity Relationships of Imidazothiazole Derivatives As IDO1 Inhibitors. Acs Med.Chem.Lett. V. 5 1119 2014.
ISSN: ISSN 1948-5875
PubMed: 25313323
DOI: 10.1021/ML500247W