Fluorine in PDB 7rrb: IDO1 in Complex with Compound 9

All present enzymatic activity of IDO1 in Complex with Compound 9:
1.13.11.52;

The structure of IDO1 in Complex with Compound 9, PDB code: 7rrb was solved by C.A.Lesburg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.38 / 2.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.099, 94.724, 129.154, 90, 90, 90
R / Rfree (%)	20.9 / 24.5

The binding sites of Fluorine atom in the IDO1 in Complex with Compound 9 (pdb code 7rrb). 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 9, PDB code: 7rrb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the IDO1 in Complex with Compound 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:62.7 occ:1.00 F8 A:6ZI501 0.0 62.7 1.0 C7 A:6ZI501 1.3 62.9 1.0 C6 A:6ZI501 2.4 64.2 1.0 C9 A:6ZI501 2.4 65.9 1.0 CA A:GLY262 3.4 65.6 1.0 C A:GLY262 3.6 64.8 1.0 C10 A:6ZI501 3.6 65.0 1.0 C5 A:6ZI501 3.6 61.0 1.0 N A:SER263 3.7 62.2 1.0 SG A:CYS129 3.7 68.0 1.0 CD2 A:LEU234 3.9 75.0 1.0 CD1 A:LEU234 4.1 68.4 1.0 C4 A:6ZI501 4.1 63.3 1.0 O A:GLY262 4.2 67.6 1.0 CA A:TYR126 4.4 60.1 1.0 CG A:LEU234 4.4 71.1 1.0 N A:TYR126 4.5 61.5 1.0 N A:GLY262 4.6 67.0 1.0 CD1 A:TYR126 4.6 61.7 1.0 CA A:SER263 4.7 63.3 1.0 OE1 A:GLN266 4.7 58.7 1.0 CB A:LEU234 4.7 68.0 1.0 CB A:TYR126 4.9 59.6 1.0 C A:SER263 4.9 62.5 1.0 O A:SER263 4.9 60.9 1.0 C A:VAL125 5.0 60.4 1.0

Fluorine binding site 2 out of 2 in the IDO1 in Complex with Compound 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:67.7 occ:1.00 F8 B:6ZI501 0.0 67.7 1.0 C7 B:6ZI501 1.3 62.8 1.0 C9 B:6ZI501 2.3 65.7 1.0 C6 B:6ZI501 2.4 60.0 1.0 CA B:GLY262 3.4 70.5 1.0 C10 B:6ZI501 3.6 66.9 1.0 C5 B:6ZI501 3.6 64.5 1.0 SG B:CYS129 3.7 61.2 1.0 C B:GLY262 3.8 72.4 1.0 N B:SER263 3.8 71.6 1.0 CD2 B:LEU234 4.0 62.3 1.0 CD1 B:LEU234 4.0 64.0 1.0 C4 B:6ZI501 4.1 69.6 1.0 CA B:TYR126 4.4 57.6 1.0 CG B:LEU234 4.5 64.8 1.0 N B:TYR126 4.5 57.8 1.0 O B:GLY262 4.5 78.7 1.0 N B:GLY262 4.6 70.7 1.0 CB B:LEU234 4.7 66.6 1.0 CA B:SER263 4.7 70.6 1.0 CD1 B:TYR126 4.8 64.1 1.0 CB B:TYR126 4.8 58.5 1.0 CE1 B:PHE164 4.8 64.4 1.0 OE1 B:GLN266 4.8 62.5 1.0 O B:SER263 4.8 66.7 1.0 C B:VAL125 4.9 58.2 1.0 C B:SER263 5.0 67.8 1.0

D.Li, D.L.Sloman, A.Achab, H.Zhou, M.A.Mcgowan, C.White, C.Gibeau, H.Zhang, Q.Pu, I.Bharathan, B.Hopkins, K.Liu, H.Ferguson, X.Fradera, C.A.Lesburg, T.A.Martinot, J.Qi, Z.J.Song, J.Yin, H.Zhang, L.Song, B.Wan, S.Daddio, N.Solban, J.R.Miller, B.Zamlynny, A.Bass, E.Freeland, B.Ykoruk, C.Hilliard, J.Ferraro, J.Zhai, I.Knemeyer, K.M.Otte, S.Vincent, N.Sciammetta, A.Pasternak, D.J.Bennett, Y.Han. Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable For Q3W Oral or Parenteral Dosing. J.Med.Chem. V. 65 6001 2022.
ISSN: ISSN 0022-2623
PubMed: 35239336
DOI: 10.1021/ACS.JMEDCHEM.1C01670