Fluorine in PDB 6x5y: IDO1 in Complex with Compound 4

All present enzymatic activity of IDO1 in Complex with Compound 4:
1.13.11.52;

The structure of IDO1 in Complex with Compound 4, PDB code: 6x5y was solved by C.A.Lesburg, A.Lammens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.21 / 2.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.94, 92.157, 130.126, 90, 90, 90
R / Rfree (%)	24 / 27.2

The binding sites of Fluorine atom in the IDO1 in Complex with Compound 4 (pdb code 6x5y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the IDO1 in Complex with Compound 4, PDB code: 6x5y:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the IDO1 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of IDO1 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:66.3 occ:1.00 F1 A:URJ501 0.0 66.3 1.0 C2 A:URJ501 1.3 66.9 1.0 C7 A:URJ501 2.4 66.4 1.0 C3 A:URJ501 2.4 66.3 1.0 SG A:CYS129 3.4 61.5 1.0 CD2 A:LEU234 3.4 65.3 1.0 CA A:GLY262 3.5 65.5 1.0 C A:GLY262 3.6 67.4 1.0 C6 A:URJ501 3.6 65.2 1.0 C4 A:URJ501 3.7 64.7 1.0 CD1 A:LEU234 3.9 69.0 1.0 N A:SER263 3.9 68.2 1.0 CG A:LEU234 4.1 66.9 1.0 O A:GLY262 4.1 69.6 1.0 C5 A:URJ501 4.2 65.4 1.0 CB A:LEU234 4.4 65.8 1.0 CE1 A:PHE164 4.6 56.4 1.0 N A:GLY262 4.7 67.2 1.0 CA A:SER263 4.7 68.3 1.0 CA A:TYR126 4.8 54.5 1.0 N A:TYR126 4.8 54.5 1.0

Fluorine binding site 2 out of 2 in the IDO1 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of IDO1 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:60.8 occ:1.00 F1 B:URJ501 0.0 60.8 1.0 C2 B:URJ501 1.3 57.3 1.0 C7 B:URJ501 2.4 55.4 1.0 C3 B:URJ501 2.4 57.4 1.0 CD2 B:LEU234 3.4 69.4 1.0 SG B:CYS129 3.4 60.8 1.0 CA B:GLY262 3.5 68.0 1.0 C B:GLY262 3.6 68.1 1.0 C6 B:URJ501 3.6 55.8 1.0 C4 B:URJ501 3.6 57.0 1.0 CD1 B:LEU234 3.7 68.8 1.0 N B:SER263 3.9 67.0 1.0 CG B:LEU234 4.0 68.8 1.0 O B:GLY262 4.1 70.2 1.0 C5 B:URJ501 4.2 57.4 1.0 CB B:LEU234 4.2 66.7 1.0 CE1 B:PHE164 4.6 61.5 1.0 N B:GLY262 4.6 69.4 1.0 CA B:SER263 4.8 66.7 1.0 CA B:TYR126 4.9 58.6 1.0

B.Hopkins, H.Zhang, I.Bharathan, D.Li, Q.Pu, H.Zhou, T.Martinot, X.Fradera, A.Lammens, C.A.Lesburg, J.Ballard, I.Knemeyer, K.Otte, N.Solban, S.Vincent, J.R.Miller, M.Cheng, P.Geda, N.Smotrov, X.Song, P.Spacciapoli, D.J.Bennett, Y.Han. Utilization of Metid and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups For the Synthesis of Low Dose IDO1 Inhibitors To Be Published.