Chlorine 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:

Iron

(Fe)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Imidazothiazole Derivative, PDB code: 4pk6:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl502 b:0.1 occ:1.00 CL1 A:PKL502 0.0 0.1 1.0 C25 A:PKL502 1.7 0.5 1.0 C24 A:PKL502 2.7 0.9 1.0 C27 A:PKL502 2.7 0.3 1.0 CD1 A:PHE226 3.5 0.2 1.0 CMB A:HEM501 3.6 66.2 1.0 CB A:PHE226 3.7 0.9 1.0 CA A:PHE226 3.8 0.8 1.0 C23 A:PKL502 3.9 0.5 1.0 C21 A:PKL502 4.0 92.9 1.0 CG A:PHE226 4.0 0.8 1.0 N A:PHE226 4.1 0.9 1.0 C22 A:PKL502 4.4 0.0 1.0 C2B A:HEM501 4.5 65.4 1.0 CE1 A:PHE226 4.5 0.7 1.0 CHB A:HEM501 4.7 62.5 1.0 C A:ALA225 4.7 0.3 1.0 O A:ALA225 4.8 0.7 1.0 C1B A:HEM501 4.9 63.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl502 b:0.7 occ:1.00 CL1 B:PKL502 0.0 0.7 1.0 C25 B:PKL502 1.7 89.5 1.0 C24 B:PKL502 2.7 83.2 1.0 C27 B:PKL502 2.7 82.3 1.0 N B:ARG231 3.4 83.3 1.0 CB B:LEU230 3.6 79.8 1.0 CA B:ARG231 3.7 80.0 1.0 CD1 B:LEU230 3.8 80.5 1.0 CB B:ARG231 3.8 81.7 1.0 O B:ALA225 3.9 97.2 1.0 C23 B:PKL502 4.0 77.3 1.0 C21 B:PKL502 4.0 75.5 1.0 C B:LEU230 4.0 84.1 1.0 CG B:LEU230 4.1 79.5 1.0 CA B:PHE226 4.3 96.0 1.0 CE2 B:PHE163 4.4 67.0 1.0 CD2 B:LEU230 4.4 76.0 1.0 CD1 B:LEU234 4.4 70.5 1.0 C22 B:PKL502 4.4 77.6 1.0 CA B:LEU230 4.5 82.0 1.0 C B:ALA225 4.5 95.2 1.0 O B:PHE226 4.5 99.5 1.0 O B:LEU230 4.7 87.3 1.0 N B:PHE226 4.7 94.9 1.0 C B:PHE226 4.8 98.0 1.0 CD2 B:PHE163 4.9 67.7 1.0 CG B:ARG231 4.9 88.2 1.0 CZ B:PHE163 4.9 67.9 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