Fluorine in PDB 5ek2: 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: 5ek2 was solved by Y.H.Peng, J.S.Wu, S.Y.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.49 / 2.68
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.005, 96.985, 131.206, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 23.1

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 5ek2). 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: 5ek2:
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:58.4 occ:1.00 FAV A:5PJ502 0.0 58.4 1.0 CAU A:5PJ502 1.4 54.8 1.0 CAN A:5PJ502 2.3 52.5 1.0 CAT A:5PJ502 2.4 50.4 1.0 CAI A:5PJ502 2.9 51.0 1.0 CAH A:5PJ502 3.1 49.6 1.0 C A:GLY262 3.1 60.7 1.0 CA A:GLY262 3.2 59.3 1.0 O A:GLY262 3.3 61.9 1.0 CAM A:5PJ502 3.6 52.2 1.0 CAS A:5PJ502 3.6 49.6 1.0 N A:SER263 3.7 64.3 1.0 CD1 A:LEU234 3.9 50.7 1.0 CAR A:5PJ502 4.1 49.6 1.0 CB A:LEU234 4.2 51.3 1.0 N A:GLY262 4.3 60.2 1.0 NAK A:5PJ502 4.3 51.1 1.0 CD2 A:LEU234 4.3 59.4 1.0 CG A:LEU234 4.3 63.1 1.0 CAG A:5PJ502 4.4 53.6 1.0 CAL A:5PJ502 4.5 49.6 1.0 CA A:SER263 4.5 68.1 1.0 SG A:CYS129 4.7 66.9 1.0 CE2 A:PHE163 5.0 55.2 1.0 O A:LEU234 5.0 54.0 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:49.6 occ:1.00 FAV B:5PJ502 0.0 49.6 1.0 CAU B:5PJ502 1.4 49.7 1.0 CAN B:5PJ502 2.3 54.4 1.0 CAT B:5PJ502 2.4 49.6 1.0 CAI B:5PJ502 2.9 52.6 1.0 CAH B:5PJ502 3.0 51.7 1.0 C B:GLY262 3.2 59.6 1.0 CA B:GLY262 3.3 56.6 1.0 O B:GLY262 3.4 59.2 1.0 CD1 B:LEU234 3.5 45.6 1.0 CAM B:5PJ502 3.6 55.4 1.0 CAS B:5PJ502 3.6 49.6 1.0 N B:SER263 3.7 59.5 1.0 CD2 B:LEU234 3.9 59.9 1.0 CG B:LEU234 4.0 62.7 1.0 CAR B:5PJ502 4.1 49.6 1.0 CB B:LEU234 4.1 47.0 1.0 CAG B:5PJ502 4.3 60.4 1.0 N B:GLY262 4.3 61.3 1.0 NAK B:5PJ502 4.3 49.8 1.0 CAL B:5PJ502 4.5 51.2 1.0 CA B:SER263 4.5 57.2 1.0 O B:HOH623 4.8 50.3 1.0 SG B:CYS129 4.9 48.1 1.0 CE2 B:PHE163 4.9 43.5 1.0 OAJ B:5PJ502 4.9 75.8 1.0 C B:SER263 5.0 60.1 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