Iodine in PDB 5enk: Compound 18

All present enzymatic activity of Compound 18:
3.4.23.46;

The structure of Compound 18, PDB code: 5enk was solved by H.A.Lewis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	88.39 / 2.11
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.924, 101.924, 171.025, 90.00, 90.00, 120.00
R / Rfree (%)	23.3 / 25.4

The structure of Compound 18 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Iodine atom in the Compound 18 (pdb code 5enk). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Compound 18, PDB code: 5enk:

Iodine binding site 1 out of 1 in the Compound 18


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:40.0 occ:1.00 O A:HOH770 3.0 20.0 1.0 O A:HOH742 3.4 29.0 1.0 OG A:SER153 3.4 22.3 1.0 N A:SER153 3.7 21.7 1.0 CA A:GLU152 3.8 21.7 1.0 N A:GLU152 3.8 21.8 1.0 C A:GLU152 3.8 21.7 1.0 CD2 A:HIS93 3.9 22.7 1.0 C A:THR151 4.0 21.8 1.0 O A:THR151 4.1 22.0 1.0 CB A:SER153 4.1 22.0 1.0 CB A:HIS93 4.2 22.4 1.0 CG2 A:ILE150 4.2 20.2 1.0 CG A:HIS93 4.3 22.6 1.0 CE2 A:PHE157 4.4 20.1 1.0 CA A:SER153 4.5 22.0 1.0 O A:ILE150 4.5 20.4 1.0 O A:GLU152 4.6 21.5 1.0 CA A:THR151 4.7 21.6 1.0 C A:ILE150 4.8 20.7 1.0 N A:THR151 4.9 21.1 1.0 CB A:ALA91 4.9 20.2 1.0 CD2 A:PHE157 5.0 20.1 1.0

Y.J.Wu, J.Guernon, F.Yang, L.Snyder, J.Shi, A.Mcclure, R.Rajamani, H.Park, A.Ng, H.Lewis, C.Chang, D.Camac, J.H.Toyn, M.K.Ahlijanian, C.F.Albright, J.E.Macor, L.A.Thompson. Targeting the BACE1 Active Site Flap Leads to A Potent Inhibitor That Elicits Robust Brain A Beta Reduction in Rodents. Acs Med.Chem.Lett. V. 7 271 2016.
ISSN: ISSN 1948-5875
PubMed: 26985314
DOI: 10.1021/ACSMEDCHEMLETT.5B00432