Iodine in PDB 5i3w: Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2:
3.4.23.46;

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2, PDB code: 5i3w was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.15
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.660, 101.660, 172.357, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 21.5

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2 (pdb code 5i3w). 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 2-Aminooxazoline-3- Azaxanthene Inhibitor 2, PDB code: 5i3w:
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 2-Aminooxazoline-3- Azaxanthene Inhibitor 2


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 2-Aminooxazoline-3- Azaxanthene Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:34.4 occ:1.00 O A:HOH744 3.1 24.9 1.0 O A:HOH719 3.2 25.0 1.0 OG A:SER105 3.6 19.1 1.0 N A:GLU104 3.7 24.9 1.0 CA A:GLU104 3.8 25.2 1.0 N A:SER105 3.8 21.0 1.0 C A:GLU104 3.9 22.5 1.0 C A:THR103 3.9 25.2 1.0 CD2 A:HIS45 4.0 20.2 1.0 O A:THR103 4.1 29.0 1.0 CE2 A:PHE109 4.2 21.4 1.0 CG2 A:ILE102 4.2 18.1 1.0 CB A:SER105 4.3 20.1 1.0 CB A:HIS45 4.4 19.8 1.0 O A:ILE102 4.5 16.9 1.0 CG A:HIS45 4.6 20.5 1.0 CA A:SER105 4.6 21.9 1.0 O A:GLU104 4.7 19.5 1.0 CA A:THR103 4.7 23.2 1.0 CD2 A:PHE109 4.8 21.1 1.0 C A:ILE102 4.9 18.1 1.0 N A:THR103 4.9 19.8 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2


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 2-Aminooxazoline-3- Azaxanthene Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:57.0 occ:1.00 O A:HOH810 3.3 26.8 0.5 O A:HOH514 3.4 26.4 1.0 O A:HOH678 3.4 37.8 1.0 N A:LYS107 3.5 21.2 1.0 O A:HOH612 3.6 16.6 1.0 NE2 A:HIS45 3.9 22.5 1.0 CA A:ASP106 4.1 22.4 1.0 OD1 A:ASP106 4.2 20.7 0.5 C A:ASP106 4.3 22.0 1.0 CA A:LYS107 4.4 24.1 1.0 CE2 A:PHE47 4.5 40.1 1.0 CE1 A:HIS45 4.5 22.8 1.0 O A:SER105 4.5 22.4 1.0 CZ A:PHE47 4.8 40.8 1.0 CG A:ASP106 4.9 20.1 0.5 N A:ASP106 5.0 21.4 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2


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 2-Aminooxazoline-3- Azaxanthene Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:62.0 occ:0.50 O A:HOH735 3.2 25.2 1.0 O A:HOH515 3.7 41.8 1.0 CE2 A:TYR222 4.1 29.8 1.0 CD A:LYS239 4.1 47.4 1.0 NZ A:LYS239 4.3 57.2 1.0 CE A:LYS239 4.3 50.9 1.0 CD2 A:TYR222 4.6 29.1 1.0 CG A:LYS239 4.7 42.7 1.0 CB A:LYS238 4.9 29.9 1.0

J.B.Jordan, D.A.Whittington, M.D.Bartberger, E.A.Sickmier, K.Chen, Y.Cheng, T.Judd. Fragment-Linking Approach Using (19)F uc(Nmr) Spectroscopy to Obtain Highly Potent and Selective Inhibitors of Beta-Secretase. J.Med.Chem. V. 59 3732 2016.
ISSN: ISSN 0022-2623
PubMed: 26978477
DOI: 10.1021/ACS.JMEDCHEM.5B01917