Iodine in PDB 4frk: Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A

All present enzymatic activity of Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A:
3.4.23.46;

The structure of Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A, PDB code: 4frk 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 / 2.10
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.255, 102.255, 171.392, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 22.3

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A (pdb code 4frk). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A, PDB code: 4frk:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A


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 Aminooxazoline Xanthene 11A within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:32.5 occ:1.00 O A:HOH655 3.3 37.6 1.0 O A:HOH537 3.4 28.7 1.0 OG A:SER105 3.5 24.2 1.0 N A:SER105 3.9 24.3 1.0 CA A:GLU104 3.9 29.4 1.0 N A:GLU104 3.9 28.8 1.0 CD2 A:HIS45 3.9 25.9 1.0 C A:GLU104 4.0 26.7 1.0 C A:THR103 4.0 29.9 1.0 O A:THR103 4.1 30.8 1.0 CE2 A:PHE109 4.1 24.9 1.0 CB A:SER105 4.3 23.1 1.0 CB A:HIS45 4.3 27.1 1.0 CG2 A:ILE102 4.4 22.2 1.0 CG A:HIS45 4.5 25.8 1.0 O A:ILE102 4.7 25.2 1.0 CA A:SER105 4.7 24.9 1.0 CA A:THR103 4.7 28.5 1.0 CD2 A:PHE109 4.7 22.8 1.0 O A:GLU104 4.7 24.9 1.0 N A:THR103 4.9 25.4 1.0 C A:ILE102 4.9 24.6 1.0

Iodine binding site 2 out of 4 in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A


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 Aminooxazoline Xanthene 11A within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:65.5 occ:1.00 N A:LYS107 3.5 23.6 1.0 O A:HOH521 3.6 21.6 1.0 O A:HOH656 3.6 43.6 1.0 O A:HOH659 3.9 30.3 0.5 NE2 A:HIS45 4.0 26.6 1.0 CA A:ASP106 4.3 24.3 1.0 CA A:LYS107 4.3 26.1 1.0 OD2 A:ASP106 4.4 26.9 0.5 C A:ASP106 4.4 23.2 1.0 CE2 A:PHE47 4.5 44.0 1.0 O A:SER105 4.5 28.5 1.0 CE1 A:HIS45 4.5 26.3 1.0 O A:HOH658 4.8 51.0 1.0

Iodine binding site 3 out of 4 in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A


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 Aminooxazoline Xanthene 11A within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:51.5 occ:0.50 O A:HOH565 3.4 31.2 1.0 CE2 A:TYR222 3.7 37.6 1.0 CD2 A:TYR222 4.3 36.5 1.0 NZ A:LYS239 4.6 50.3 1.0 CE A:LYS239 4.7 54.1 1.0 CZ A:TYR222 4.7 39.0 1.0 OH A:TYR222 4.8 41.4 1.0

Iodine binding site 4 out of 4 in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 11A within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:67.0 occ:1.00 O A:HOH724 3.5 38.3 1.0 NE A:ARG349 3.6 36.2 1.0 O A:HOH596 3.6 28.3 1.0 NH2 A:ARG349 3.7 42.2 1.0 NH2 A:ARG351 3.9 24.8 1.0 CZ A:ARG349 4.1 38.9 1.0 OD2 A:ASP346 4.3 26.6 1.0 CD A:ARG349 4.7 34.0 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