Fluorine in PDB 5ek4: Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue

All present enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue:
1.13.11.52;

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue, PDB code: 5ek4 was solved by S.Y.Wu, Y.H.Peng, J.S.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.94 / 2.64
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.768, 92.357, 129.928, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 22.4

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue (pdb code 5ek4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue, PDB code: 5ek4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:38.8 occ:1.00 FAU A:5PF502 0.0 38.8 1.0 CAT A:5PF502 1.4 39.3 1.0 CAM A:5PF502 2.4 42.0 1.0 CAS A:5PF502 2.4 38.0 1.0 CAI A:5PF502 3.0 41.5 1.0 CAH A:5PF502 3.1 41.8 1.0 C A:GLY262 3.1 49.0 1.0 CA A:GLY262 3.2 48.7 1.0 O A:GLY262 3.2 49.6 1.0 CD1 A:LEU234 3.6 37.1 1.0 CAL A:5PF502 3.6 42.2 1.0 CAR A:5PF502 3.6 39.2 1.0 N A:SER263 3.8 48.7 1.0 CD2 A:LEU234 3.9 36.5 1.0 CG A:LEU234 4.0 37.5 1.0 CB A:LEU234 4.0 38.2 1.0 CAQ A:5PF502 4.1 39.9 1.0 N A:GLY262 4.2 49.2 1.0 CAG A:5PF502 4.3 44.3 1.0 NAJ A:5PF502 4.4 42.4 1.0 CA A:SER263 4.5 50.1 1.0 CAK A:5PF502 4.6 43.0 1.0 SG A:CYS129 4.9 53.5 1.0 CAC A:5PF502 5.0 45.8 1.0 C A:SER263 5.0 48.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with NLG919 Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:48.2 occ:1.00 FAU B:5PF502 0.0 48.2 1.0 CAT B:5PF502 1.4 46.8 1.0 CAM B:5PF502 2.4 47.0 1.0 CAS B:5PF502 2.5 43.4 1.0 CAI B:5PF502 3.0 46.1 1.0 CAH B:5PF502 3.1 46.2 1.0 C B:GLY262 3.2 45.3 1.0 CA B:GLY262 3.2 44.5 1.0 O B:GLY262 3.3 46.4 1.0 CD1 B:LEU234 3.5 31.2 1.0 CAL B:5PF502 3.7 45.8 1.0 CAR B:5PF502 3.7 42.9 1.0 CB B:LEU234 3.8 32.6 1.0 CD2 B:LEU234 3.9 29.6 1.0 N B:SER263 3.9 44.8 1.0 CG B:LEU234 3.9 32.0 1.0 N B:GLY262 4.2 43.5 1.0 CAQ B:5PF502 4.2 43.7 1.0 CAG B:5PF502 4.3 47.8 1.0 NAJ B:5PF502 4.4 45.5 1.0 CA B:SER263 4.6 45.7 1.0 CAK B:5PF502 4.6 45.7 1.0 CE2 B:PHE163 4.9 29.0 1.0 CAC B:5PF502 5.0 49.3 1.0 O B:LEU234 5.0 36.6 1.0

Y.H.Peng, S.H.Ueng, C.T.Tseng, M.S.Hung, J.S.Song, J.S.Wu, F.Y.Liao, Y.S.Fan, M.H.Wu, W.C.Hsiao, C.C.Hsueh, S.Y.Lin, C.Y.Cheng, C.H.Tu, L.C.Lee, M.F.Cheng, K.S.Shia, C.Shih, S.Y.Wu. Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed By Crystal Structures of Imidazoleisoindole Derivatives with IDO1 J.Med.Chem. V. 59 282 2016.
ISSN: ISSN 0022-2623
PubMed: 26642377
DOI: 10.1021/ACS.JMEDCHEM.5B01390