Fluorine in PDB 5xe1: Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with INCB14943

All present enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with INCB14943:
1.13.11.52;

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with INCB14943, PDB code: 5xe1 was solved by J.Xu, U.Wu, J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 3.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.050, 97.380, 128.470, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 27.4

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with INCB14943 also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with INCB14943 (pdb code 5xe1). 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 INCB14943, PDB code: 5xe1:
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 INCB14943


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 INCB14943 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:0.9 occ:1.00 FAR A:IUU502 0.0 0.9 1.0 CAL A:IUU502 1.3 0.0 1.0 CAM A:IUU502 2.3 1.0 1.0 CAK A:IUU502 2.4 1.0 1.0 CL A:IUU502 2.9 0.6 1.0 CD1 A:PHE164 3.3 61.1 1.0 CE1 A:PHE164 3.4 61.3 1.0 CE2 A:PHE163 3.4 78.0 1.0 CG2 A:VAL130 3.4 60.6 1.0 CAN A:IUU502 3.6 0.2 1.0 CAJ A:IUU502 3.6 0.4 1.0 CD2 A:PHE163 3.7 77.4 1.0 CZ A:PHE163 4.1 79.5 1.0 CAI A:IUU502 4.1 0.3 1.0 SG A:CYS129 4.5 60.5 1.0 CG A:PHE163 4.6 76.6 1.0 OG A:SER167 4.6 69.2 1.0 CG A:PHE164 4.7 61.7 1.0 CZ A:PHE164 4.7 61.8 1.0 CE1 A:PHE163 4.8 80.2 1.0 CA A:PHE164 4.8 64.2 1.0 CD1 A:LEU234 4.9 75.9 1.0 CB A:VAL130 4.9 60.5 1.0 CD2 A:TYR126 5.0 64.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with INCB14943


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 INCB14943 within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:0.1 occ:1.00 FAR B:IUU502 0.0 0.1 1.0 CAL B:IUU502 1.3 98.5 1.0 CAM B:IUU502 2.3 98.7 1.0 CAK B:IUU502 2.4 98.5 1.0 CL B:IUU502 2.8 0.6 1.0 CD1 B:PHE164 3.2 81.5 1.0 CE1 B:PHE164 3.2 82.1 1.0 CG2 B:VAL130 3.3 74.7 1.0 CAN B:IUU502 3.6 99.9 1.0 CE2 B:PHE163 3.6 85.2 1.0 CAJ B:IUU502 3.6 99.3 1.0 CD2 B:PHE163 3.9 86.4 1.0 CAI B:IUU502 4.1 0.7 1.0 CZ B:PHE163 4.3 85.3 1.0 SG B:CYS129 4.3 77.4 1.0 CG B:PHE164 4.5 83.4 1.0 CZ B:PHE164 4.5 84.4 1.0 CG B:PHE163 4.7 86.9 1.0 OG B:SER167 4.8 70.3 1.0 CA B:PHE164 4.8 82.3 1.0 CB B:VAL130 4.8 74.4 1.0 CD1 B:TYR126 4.8 68.7 1.0 CD2 B:LEU234 4.9 67.5 1.0 CD1 B:LEU234 4.9 66.8 1.0

Y.Wu, T.Xu, J.Liu, K.Ding, J.Xu. Structural Insights Into the Binding Mechanism of IDO1 with Hydroxylamidine Based Inhibitor INCB14943 Biochem. Biophys. Res. V. 487 339 2017COMMUN..
ISSN: ESSN 1090-2104
PubMed: 28412361
DOI: 10.1016/J.BBRC.2017.04.061