Iodine in PDB 4rce: Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene Inhibitor 2

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

The structure of Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene Inhibitor 2, PDB code: 4rce 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 / 2.40
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.217, 102.217, 170.426, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 24.8

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene Inhibitor 2 (pdb code 4rce). 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 Aminooxazoline Xanthene Inhibitor 2, PDB code: 4rce:
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 Aminooxazoline Xanthene 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 Aminooxazoline Xanthene Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:34.4 occ:1.00 O A:HOH622 3.2 28.5 1.0 OG A:SER105 3.5 20.7 1.0 CA A:GLU104 3.9 27.2 1.0 N A:GLU104 3.9 26.3 1.0 N A:SER105 3.9 22.7 1.0 CD2 A:HIS45 3.9 20.4 1.0 C A:THR103 4.0 24.1 1.0 C A:GLU104 4.1 24.3 1.0 O A:THR103 4.1 23.9 1.0 CE2 A:PHE109 4.2 20.8 1.0 CB A:SER105 4.3 21.7 1.0 CG2 A:ILE102 4.4 18.9 1.0 CB A:HIS45 4.4 21.3 1.0 CG A:HIS45 4.5 21.0 1.0 O A:ILE102 4.6 21.3 1.0 CA A:THR103 4.7 23.2 1.0 CD2 A:PHE109 4.7 20.5 1.0 CA A:SER105 4.7 22.1 1.0 O A:GLU104 4.9 23.5 1.0 C A:ILE102 4.9 20.4 1.0 N A:THR103 4.9 21.3 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 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 Aminooxazoline Xanthene Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I503 b:64.5 occ:1.00 O A:HOH747 3.1 25.3 0.5 O A:HOH709 3.2 21.9 1.0 O A:HOH711 3.5 41.4 1.0 O A:HOH617 3.6 15.4 1.0 N A:LYS107 3.7 21.6 1.0 NE2 A:HIS45 4.1 19.4 1.0 OD1 A:ASP106 4.3 23.1 0.5 CA A:ASP106 4.4 22.5 1.0 CA A:LYS107 4.5 23.8 1.0 CE2 A:PHE47 4.5 37.2 1.0 C A:ASP106 4.6 22.1 1.0 O A:SER105 4.6 23.9 1.0 CE1 A:HIS45 4.6 19.9 1.0 CG A:ASP106 5.0 22.9 0.5 CZ A:PHE47 5.0 38.3 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 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 Aminooxazoline Xanthene Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I504 b:73.2 occ:0.50 O A:HOH744 3.3 20.3 1.0 CE A:LYS239 3.9 48.8 1.0 CE2 A:TYR222 4.0 32.5 1.0 CD2 A:TYR222 4.5 32.5 1.0 CD A:LYS239 4.7 48.5 1.0 CB A:LYS238 4.8 42.4 1.0

O.Epstein, M.C.Bryan, A.C.Cheng, K.Derakhchan, T.A.Dineen, D.Hickman, Z.Hua, J.B.Human, C.Kreiman, I.E.Marx, M.M.Weiss, R.C.Wahl, P.H.Wen, D.A.Whittington, S.Wood, X.M.Zheng, R.T.Fremeau, R.D.White, V.F.Patel. Lead Optimization and Modulation of Herg Activity in A Series of Aminooxazoline Xanthene Beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25389560
DOI: 10.1021/JM501266W