Fluorine in PDB 6wjy: Human IDO1 in Complex with Compound 4-A

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

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

Resolution Low / High (Å)	74.52 / 1.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.128, 91.433, 128.629, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.8

The structure of Human IDO1 in Complex with Compound 4-A also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human IDO1 in Complex with Compound 4-A within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.5 occ:1.00 F18 A:U41501 0.0 35.5 1.0 C17 A:U41501 1.3 29.2 1.0 C16 A:U41501 2.3 29.5 1.0 C19 A:U41501 2.4 32.8 1.0 CA A:GLY262 3.4 34.2 1.0 C A:GLY262 3.5 33.2 1.0 C15 A:U41501 3.6 33.5 1.0 C20 A:U41501 3.6 32.6 1.0 SG A:CYS129 3.7 34.9 1.0 N A:SER263 3.8 32.7 1.0 CD1 A:LEU234 3.9 39.3 1.0 CD2 A:LEU234 4.0 38.7 1.0 O A:GLY262 4.0 35.5 1.0 C14 A:U41501 4.1 30.5 1.0 CG A:LEU234 4.3 35.8 1.0 CA A:TYR126 4.5 31.0 1.0 N A:GLY262 4.5 34.7 1.0 CB A:LEU234 4.6 33.8 1.0 N A:TYR126 4.7 32.4 1.0 CD1 A:TYR126 4.7 32.1 1.0 CA A:SER263 4.7 32.8 1.0 CB A:TYR126 4.8 30.9 1.0 CE1 A:PHE164 5.0 34.2 1.0 OE1 A:GLN266 5.0 34.3 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human IDO1 in Complex with Compound 4-A within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:35.8 occ:1.00 F18 B:U41501 0.0 35.8 1.0 C17 B:U41501 1.3 31.9 1.0 C19 B:U41501 2.3 34.2 1.0 C16 B:U41501 2.4 33.0 1.0 CA B:GLY262 3.3 31.7 1.0 C B:GLY262 3.5 32.7 1.0 C20 B:U41501 3.6 30.6 1.0 C15 B:U41501 3.6 32.8 1.0 SG B:CYS129 3.7 33.6 1.0 N B:SER263 3.8 31.3 1.0 CD1 B:LEU234 3.8 37.6 1.0 CD2 B:LEU234 3.9 35.9 1.0 O B:GLY262 4.0 32.5 1.0 C14 B:U41501 4.1 30.9 1.0 CG B:LEU234 4.3 34.3 1.0 N B:GLY262 4.5 33.2 1.0 CA B:TYR126 4.6 31.4 1.0 CB B:LEU234 4.6 33.5 1.0 CA B:SER263 4.7 32.7 1.0 N B:TYR126 4.7 33.4 1.0 CD2 B:TYR126 4.7 32.6 1.0 CB B:TYR126 4.9 31.1 1.0 CE1 B:PHE164 4.9 31.7 1.0 OE1 B:GLN266 4.9 30.4 1.0 C B:SER263 4.9 30.6 1.0 O B:SER263 5.0 31.7 1.0

Q.Pu, H.Zhang, L.Guo, M.Cheng, A.C.Doty, H.Ferguson, X.Fradera, C.A.Lesburg, M.A.Mcgowan, J.R.Miller, P.Geda, X.Song, K.Otte, N.Sciammetta, N.Solban, W.Yu, D.L.Sloman, H.Zhou, A.Lammens, L.Neumann, D.J.Bennett, A.Pasternak, Y.Han. Discovery of Potent and Orally Available Bicyclo[1.1.1]Pentane-Derived Indoleamine-2,3-Dioxygenase 1 (IDO1) Inhibitors. Acs Med.Chem.Lett. V. 11 1548 2020.
ISSN: ISSN 1948-5875
PubMed: 32832022
DOI: 10.1021/ACSMEDCHEMLETT.0C00195