Iodine in PDB 4ke1: Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19

All present enzymatic activity of Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19:
3.4.23.46;

The structure of Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19, PDB code: 4ke1 was solved by D.A.Whittington, A.M.Long, V.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.27 / 1.91
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.480, 102.480, 169.495, 90.00, 90.00, 120.00
R / Rfree (%)	21.5 / 24.6

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19 (pdb code 4ke1). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19, PDB code: 4ke1:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:29.8 occ:1.00 OG A:SER105 3.5 28.3 1.0 O A:HOH653 3.5 32.6 1.0 O A:HOH516 3.5 27.8 1.0 CA A:GLU104 3.8 31.6 1.0 N A:SER105 3.8 30.8 1.0 N A:GLU104 3.9 29.6 1.0 C A:THR103 3.9 28.9 1.0 C A:GLU104 3.9 30.6 1.0 CD2 A:HIS45 4.0 28.1 1.0 O A:THR103 4.0 30.1 1.0 CE2 A:PHE109 4.2 22.7 1.0 CB A:SER105 4.2 28.3 1.0 CG2 A:ILE102 4.3 22.2 1.0 CB A:HIS45 4.3 25.1 1.0 CG A:HIS45 4.5 26.8 1.0 O A:GLU104 4.6 29.3 1.0 CA A:THR103 4.6 27.3 1.0 O A:ILE102 4.6 22.8 1.0 CA A:SER105 4.6 30.5 1.0 CD2 A:PHE109 4.8 23.6 1.0 N A:THR103 4.8 25.4 1.0 C A:ILE102 4.9 23.4 1.0 CB A:ALA43 5.0 23.6 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:54.7 occ:1.00 O A:HOH549 3.3 35.3 1.0 O A:HOH654 3.6 38.0 1.0 N A:LYS107 3.6 34.7 1.0 O A:HOH534 3.7 23.0 1.0 NE2 A:HIS45 4.1 29.7 1.0 CA A:ASP106 4.2 35.4 1.0 O A:HOH699 4.2 13.4 0.5 CA A:LYS107 4.4 34.5 1.0 C A:ASP106 4.4 34.6 1.0 O A:SER105 4.6 33.7 1.0 CE2 A:PHE47 4.6 34.3 1.0 CE1 A:HIS45 4.6 29.6 1.0 OD1 A:ASP106 4.7 44.3 0.5 N A:ASP106 4.9 33.0 1.0 C A:SER105 5.0 32.6 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of BACE1 in Complex with Hydroxyethylamine- Macrocyclic Inhibitor 19 within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:58.6 occ:1.00 O A:HOH613 3.3 31.7 1.0 NE A:ARG349 3.6 40.6 1.0 O A:HOH537 3.6 25.4 1.0 NH2 A:ARG351 3.8 25.5 1.0 NH2 A:ARG349 3.9 49.5 1.0 CZ A:ARG349 4.3 46.4 1.0 OD2 A:ASP346 4.3 25.2 1.0 CD A:ARG349 4.5 37.2 1.0

L.D.Pennington, D.A.Whittington, M.D.Bartberger, S.R.Jordan, H.Monenschein, T.T.Nguyen, B.H.Yang, Q.M.Xue, F.Vounatsos, R.C.Wahl, K.Chen, S.Wood, M.Citron, V.F.Patel, S.A.Hitchcock, W.Zhong. Hydroxyethylamine-Based Inhibitors of BACE1: P1-P3 Macrocyclization Can Improve Potency, Selectivity, and Cell Activity. Bioorg.Med.Chem.Lett. V. 23 4459 2013.
ISSN: ISSN 0960-894X
PubMed: 23769639
DOI: 10.1016/J.BMCL.2013.05.028