Bromine in PDB 6kw7: Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12

All present enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12:
1.13.11.52;

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12, PDB code: 6kw7 was solved by Y.H.Peng, S.Y.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.50 / 3.02
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.466, 91.982, 129.158, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 25.1

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12 also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12 (pdb code 6kw7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12, PDB code: 6kw7:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:0.2 occ:1.00 BRA A:DYC502 0.0 0.2 1.0 CAL A:DYC502 1.9 99.5 1.0 CAK A:DYC502 2.8 87.5 1.0 CAM A:DYC502 2.9 92.0 1.0 SG A:CYS129 3.2 0.3 1.0 CA A:GLY262 3.5 88.3 1.0 C A:VAL125 3.6 78.3 1.0 O A:VAL125 3.6 74.8 1.0 CD2 A:LEU234 3.7 80.6 1.0 N A:TYR126 3.9 80.0 1.0 O A:LEU124 4.0 75.8 1.0 CA A:VAL125 4.0 79.6 1.0 CAJ A:DYC502 4.1 81.8 1.0 N A:VAL125 4.2 74.5 1.0 C A:LEU124 4.2 79.2 1.0 CAN A:DYC502 4.2 85.7 1.0 CA A:TYR126 4.3 75.3 1.0 C A:GLY262 4.3 79.2 1.0 CG A:LEU124 4.4 67.2 1.0 CD2 A:LEU124 4.5 74.1 1.0 N A:GLY262 4.6 86.9 1.0 CG A:LEU234 4.7 81.3 1.0 N A:SER263 4.7 83.7 1.0 CAI A:DYC502 4.7 86.2 1.0 CB A:LEU124 4.8 66.5 1.0 CB A:LEU234 4.8 79.1 1.0 CD1 A:LEU234 4.8 79.1 1.0 CB A:CYS129 4.9 83.3 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Indoleamine 2,3-Dioxygenagse 1 (IDO1) in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:0.0 occ:1.00 BRA B:DYC502 0.0 0.0 1.0 CAL B:DYC502 1.9 85.9 1.0 CAM B:DYC502 2.8 81.8 1.0 CAK B:DYC502 2.9 74.0 1.0 SG B:CYS129 3.2 74.0 1.0 CA B:GLY262 3.4 71.7 1.0 C B:VAL125 3.6 67.4 1.0 O B:VAL125 3.7 68.4 1.0 CA B:VAL125 3.9 60.7 1.0 N B:TYR126 3.9 60.7 1.0 O B:LEU124 4.0 67.4 1.0 N B:VAL125 4.0 57.0 1.0 C B:LEU124 4.1 57.7 1.0 CAN B:DYC502 4.1 73.6 1.0 CAJ B:DYC502 4.2 67.3 1.0 CD2 B:LEU234 4.3 63.1 1.0 C B:GLY262 4.3 74.3 1.0 CG B:LEU124 4.3 54.8 1.0 N B:GLY262 4.4 71.4 1.0 CA B:TYR126 4.5 58.4 1.0 CB B:LEU124 4.6 54.6 1.0 CD2 B:LEU124 4.7 52.8 1.0 CAI B:DYC502 4.7 71.0 1.0 CB B:LEU234 4.8 56.6 1.0 N B:SER263 4.9 69.5 1.0 O B:GLY262 4.9 74.0 1.0 CG B:LEU234 4.9 51.8 1.0 CB B:CYS129 4.9 59.9 1.0 CD1 B:LEU234 5.0 58.0 1.0 CA B:LEU124 5.0 58.6 1.0

Y.H.Peng, F.Y.Liao, C.T.Tseng, R.Kuppusamy, A.S.Li, C.H.Chen, Y.S.Fan, S.Y.Wang, M.H.Wu, C.C.Hsueh, J.Y.Chang, L.C.Lee, C.Shih, K.S.Shia, T.K.Yeh, M.S.Hung, C.C.Kuo, J.S.Song, S.Y.Wu, S.H.Ueng. Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors. J.Med.Chem. V. 63 1642 2020.
ISSN: ISSN 0022-2623
PubMed: 31961685
DOI: 10.1021/ACS.JMEDCHEM.9B01549