Zinc in PDB 2ypu: Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367

All present enzymatic activity of Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367:
3.4.24.56;

The structure of Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367, PDB code: 2ypu was solved by Q.Guo, R.Deprez-Poulain, B.Deprez, W.-J.Tang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.80
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	262.288, 262.288, 90.630, 90.00, 90.00, 120.00
R / Rfree (%)	17.26 / 22.548

The binding sites of Zinc atom in the Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367 (pdb code 2ypu). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367, PDB code: 2ypu:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1998 b:31.8 occ:1.00 OE1 A:GLU189 1.9 23.1 1.0 NE2 A:HIS108 2.0 21.9 1.0 NE2 A:HIS112 2.2 23.6 1.0 O A:HOH2030 2.4 18.3 1.0 CD A:GLU189 2.7 23.9 1.0 OE2 A:GLU189 2.8 23.5 1.0 CE1 A:HIS108 2.9 21.3 1.0 CD2 A:HIS108 3.1 22.0 1.0 CD2 A:HIS112 3.1 23.2 1.0 CE1 A:HIS112 3.2 23.9 1.0 ND1 A:HIS108 4.0 20.9 1.0 CG A:HIS108 4.2 19.7 1.0 CG A:GLU189 4.2 22.2 1.0 OE1 A:GLN111 4.2 20.0 1.0 ND1 A:HIS112 4.3 25.2 1.0 CG A:HIS112 4.3 22.5 1.0 NE2 A:GLN111 4.5 20.0 1.0 CE1 A:TYR831 4.5 29.9 1.0 OH A:TYR831 4.5 31.5 1.0 CD A:GLN111 4.8 20.0 1.0 CB A:GLU189 4.9 21.6 1.0 CZ A:TYR831 5.0 30.0 1.0

Zinc binding site 2 out of 2 in the Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Insulin Degrading Enzyme E111Q in Complex with Inhibitor Compound 41367 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1998 b:33.2 occ:1.00 OE1 B:GLU189 2.0 34.6 1.0 NE2 B:HIS108 2.1 20.0 1.0 NE2 B:HIS112 2.1 26.6 1.0 CD B:GLU189 2.8 29.7 1.0 OE2 B:GLU189 2.9 28.6 1.0 CE1 B:HIS112 2.9 29.2 1.0 CE1 B:HIS108 2.9 22.2 1.0 CD2 B:HIS108 3.2 22.8 1.0 CD2 B:HIS112 3.2 27.7 1.0 ND1 B:HIS112 4.1 27.9 1.0 ND1 B:HIS108 4.1 22.7 1.0 CG B:HIS112 4.2 26.6 1.0 CG B:HIS108 4.2 22.3 1.0 CE1 B:TYR831 4.3 35.3 1.0 CG B:GLU189 4.3 25.8 1.0 OH B:TYR831 4.3 43.0 1.0 OE1 B:GLN111 4.4 20.0 1.0 NE2 B:GLN111 4.6 20.0 1.0 CZ B:TYR831 4.7 37.6 1.0 CD B:GLN111 4.9 20.0 1.0 CB B:GLU189 4.9 24.6 1.0

J.Charton, M.Gauriot, Q.Guo, N.Hennuyer, X.Marechal, J.Dumont, M.Hamdane, V.Pottiez, V.Landry, O.Sperandio, M.Flipo, L.Buee, B.Staels, F.Leroux, W.-J.Tang, B.Deprez, R.Deprez-Poulain. Imidazole-Derived 2-[N-Carbamoylmethyl-Alkylamino]Acetic Acids,Substrate-Dependent Modulators of Insulin-Degrading Enzyme in Amyloid-Beta Hydrolysis Eur J Med Chem V. 79C 184 2014.
ISSN: ISSN 0223-5234
PubMed: 24735644
DOI: 10.1016/J.EJMECH.2014.04.009