Iodine in PDB 4fri: Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6

All present enzymatic activity of Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6:
3.4.23.46;

The structure of Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6, PDB code: 4fri 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)	30.00 / 2.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.461, 101.461, 170.689, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 24.6

The structure of Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6 (pdb code 4fri). 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 Biarylspiro Aminooxazoline 6, PDB code: 4fri:
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 Biarylspiro Aminooxazoline 6


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 Biarylspiro Aminooxazoline 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:64.3 occ:1.00 O A:HOH605 3.2 39.6 1.0 OG A:SER105 3.4 28.7 1.0 O A:HOH614 3.5 45.1 1.0 CA A:GLU104 3.6 32.5 1.0 N A:SER105 3.6 29.3 1.0 N A:GLU104 3.7 30.5 1.0 C A:GLU104 3.8 30.4 1.0 C A:THR103 3.9 28.1 1.0 ND1 A:HIS45 3.9 32.8 1.0 O A:THR103 4.0 32.6 1.0 CE2 A:PHE109 4.2 25.3 1.0 CB A:HIS45 4.2 30.4 1.0 CB A:SER105 4.2 29.0 1.0 CG2 A:ILE102 4.4 24.6 1.0 CG A:HIS45 4.5 30.7 1.0 CA A:SER105 4.5 30.5 1.0 O A:GLU104 4.6 30.3 1.0 O A:ILE102 4.6 24.6 1.0 CA A:THR103 4.7 26.8 1.0 CD2 A:PHE109 4.8 25.6 1.0 N A:THR103 4.9 25.5 1.0 C A:ILE102 4.9 24.3 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6


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 Biarylspiro Aminooxazoline 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:84.8 occ:1.00 O A:HOH593 3.2 19.3 0.5 O A:HOH515 3.5 19.5 1.0 N A:LYS107 3.5 29.2 1.0 O A:HOH615 3.6 37.9 1.0 CE1 A:HIS45 4.1 31.1 1.0 OD2 A:ASP106 4.2 26.6 0.5 CA A:ASP106 4.2 27.9 1.0 CE2 A:PHE47 4.2 52.0 1.0 CA A:LYS107 4.3 32.2 1.0 C A:ASP106 4.4 29.4 1.0 O A:SER105 4.5 30.5 1.0 NE2 A:HIS45 4.6 31.1 1.0 O A:HOH666 4.7 60.2 1.0 CZ A:PHE47 4.7 53.0 1.0 N A:ASP106 5.0 29.3 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6


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 Biarylspiro Aminooxazoline 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:42.9 occ:0.50 O A:HOH636 3.3 29.2 1.0 CE2 A:TYR222 3.6 41.2 1.0 O A:HOH639 3.7 46.5 1.0 CD2 A:TYR222 4.2 38.1 1.0 CE A:LYS239 4.3 51.6 1.0 CZ A:TYR222 4.6 40.8 1.0 OH A:TYR222 4.7 40.5 1.0

H.Huang, D.S.La, A.C.Cheng, D.A.Whittington, V.F.Patel, K.Chen, T.A.Dineen, O.Epstein, R.Graceffa, D.Hickman, Y.H.Kiang, S.Louie, Y.Luo, R.C.Wahl, P.H.Wen, S.Wood, R.T.Fremeau. Structure- and Property-Based Design of Aminooxazoline Xanthenes As Selective, Orally Efficacious, and Cns Penetrable Bace Inhibitors For the Treatment of Alzheimer'S Disease. J.Med.Chem. V. 55 9156 2012.
ISSN: ISSN 0022-2623
PubMed: 22928914
DOI: 10.1021/JM300598E