Iodine in PDB 4rcd: Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor

All present enzymatic activity of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor:
3.4.23.46;

The structure of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor, PDB code: 4rcd 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 / 1.90
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.607, 102.607, 170.671, 90.00, 90.00, 120.00
R / Rfree (%)	21.4 / 25.1

The structure of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor 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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor (pdb code 4rcd). 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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor, PDB code: 4rcd:
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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor


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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:27.5 occ:1.00 O A:HOH771 3.4 37.5 1.0 O A:HOH636 3.5 27.6 1.0 OG A:SER105 3.5 25.3 1.0 CA A:GLU104 3.9 27.4 1.0 N A:SER105 3.9 23.2 1.0 N A:GLU104 3.9 27.2 1.0 C A:THR103 4.0 28.7 1.0 CD2 A:HIS45 4.0 20.8 1.0 C A:GLU104 4.0 24.3 1.0 O A:THR103 4.1 27.7 1.0 CE2 A:PHE109 4.1 22.0 1.0 CB A:SER105 4.2 24.7 1.0 CB A:HIS45 4.4 21.9 1.0 CG2 A:ILE102 4.4 22.1 1.0 O A:ILE102 4.5 23.5 1.0 CG A:HIS45 4.5 21.6 1.0 CA A:THR103 4.7 27.0 1.0 CA A:SER105 4.7 25.2 1.0 O A:GLU104 4.7 23.6 1.0 CD2 A:PHE109 4.8 23.0 1.0 C A:ILE102 4.8 23.4 1.0 N A:THR103 4.9 25.8 1.0 CB A:ALA43 4.9 18.9 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor


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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I503 b:43.1 occ:1.00 O A:HOH743 3.0 29.7 0.5 N A:LYS107 3.6 24.1 1.0 O A:HOH611 3.6 23.7 1.0 O A:HOH684 3.7 33.7 1.0 NE2 A:HIS45 3.9 22.1 1.0 CA A:ASP106 4.2 25.2 1.0 OD1 A:ASP106 4.4 25.2 0.5 C A:ASP106 4.4 23.5 1.0 CA A:LYS107 4.4 24.9 1.0 CE1 A:HIS45 4.5 21.3 1.0 O A:SER105 4.5 23.0 1.0 CE2 A:PHE47 4.6 43.3 1.0 N A:ASP106 4.9 23.9 1.0 CZ A:PHE47 5.0 41.0 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor


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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I504 b:45.1 occ:1.00 N A:GLN55 3.9 26.2 1.0 CA A:GLN55 4.0 26.5 1.0 CB A:GLN55 4.1 25.1 1.0 CB A:ARG54 4.2 24.9 1.0 C A:ARG54 4.3 26.7 1.0 O A:ARG54 4.8 24.8 1.0 O A:HOH760 4.8 34.2 1.0 CA A:ARG54 4.8 24.7 1.0 OE1 A:GLN55 4.9 23.5 1.0

T.A.Dineen, K.Chen, A.C.Cheng, K.Derakhchan, O.Epstein, J.Esmay, D.Hickman, C.E.Kreiman, I.E.Marx, R.C.Wahl, P.H.Wen, M.M.Weiss, D.A.Whittington, S.Wood, R.T.Fremeau, R.D.White, V.F.Patel. Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-Yl)-3-((3-Methyloxetan-3-Yl) Ethynyl)-5'H-Spiro[Chromeno[2,3-B]Pyridine-5,4'-Oxazol]-2'- Amine (Amg-8718). J.Med.Chem. V. 57 9811 2014.
ISSN: ISSN 0022-2623
PubMed: 25363711
DOI: 10.1021/JM5012676