Fluorine in PDB 4re9: Crystal Structure of Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290

All present enzymatic activity of Crystal Structure of Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290:
3.4.24.56;

The structure of Crystal Structure of Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290, PDB code: 4re9 was solved by W.G.Liang, R.Deprez, B.Deprez, W.J.Tang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.70 / 2.91
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	262.981, 262.981, 90.508, 90.00, 90.00, 120.00
R / Rfree (%)	15.9 / 21.3

The structure of Crystal Structure of Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290 (pdb code 4re9). 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 Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290, PDB code: 4re9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290


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 Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:66.6 occ:1.00 F33 A:3M91102 0.0 66.6 1.0 C30 A:3M91102 1.4 79.2 1.0 C29 A:3M91102 2.3 65.3 1.0 C31 A:3M91102 2.4 78.9 1.0 C28 A:3M91102 3.6 79.0 1.0 C32 A:3M91102 3.7 93.0 1.0 CB A:PHE820 3.7 37.0 1.0 CG A:PHE820 4.0 47.1 1.0 OG A:SER816 4.0 58.5 1.0 O A:SER816 4.0 36.4 1.0 C26 A:3M91102 4.2 98.3 1.0 CD2 A:PHE820 4.2 51.2 1.0 O A:HOH1232 4.3 42.5 1.0 C A:SER816 4.5 44.6 1.0 CA A:GLU817 4.6 42.0 1.0 CD1 A:PHE820 4.8 46.1 1.0 N A:GLU817 4.8 45.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290


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 Human Insulin Degrading Enzyme (Ide) in Complex with Compound 71290 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1102 b:52.6 occ:1.00 F33 B:3M91102 0.0 52.6 1.0 C30 B:3M91102 1.4 71.6 1.0 C29 B:3M91102 2.3 56.7 1.0 C31 B:3M91102 2.4 82.2 1.0 C28 B:3M91102 3.6 68.4 1.0 C32 B:3M91102 3.7 86.7 1.0 OG B:SER816 3.8 38.6 1.0 O B:HOH1242 3.8 43.0 1.0 O B:SER816 4.0 33.1 1.0 C26 B:3M91102 4.2 84.2 1.0 CB B:PHE820 4.2 36.5 1.0 C B:SER816 4.4 34.8 1.0 CG B:PHE820 4.5 48.9 1.0 CA B:GLU817 4.6 37.1 1.0 CD2 B:PHE820 4.6 51.8 1.0 N B:GLU817 4.7 42.0 1.0

R.Deprez-Poulain, N.Hennuyer, D.Bosc, W.G.Liang, E.Enee, X.Marechal, J.Charton, J.Totobenazara, G.Berte, J.Jahklal, T.Verdelet, J.Dumont, S.Dassonneville, E.Woitrain, M.Gauriot, C.Paquet, I.Duplan, P.Hermant, F.X.Cantrelle, E.Sevin, M.Culot, V.Landry, A.Herledan, C.Piveteau, G.Lippens, F.Leroux, W.J.Tang, P.Van Endert, B.Staels, B.Deprez. Catalytic Site Inhibition of Insulin-Degrading Enzyme By A Small Molecule Induces Glucose Intolerance in Mice. Nat Commun V. 6 8250 2015.
ISSN: ESSN 2041-1723
PubMed: 26394692
DOI: 10.1038/NCOMMS9250