Iodine in PDB 3msk: Fragment Based Discovery and Optimisation of Bace-1 Inhibitors

All present enzymatic activity of Fragment Based Discovery and Optimisation of Bace-1 Inhibitors:
3.4.23.46;

The structure of Fragment Based Discovery and Optimisation of Bace-1 Inhibitors, PDB code: 3msk was solved by M.A.Smith, J.M.Madden, J.Barker, R.Godemann, J.Kraemer, D.Hallett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.09 / 2.00
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.510, 102.510, 170.528, 90.00, 90.00, 120.00
R / Rfree (%)	22.3 / 26.4

The structure of Fragment Based Discovery and Optimisation of Bace-1 Inhibitors also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iodine atom in the Fragment Based Discovery and Optimisation of Bace-1 Inhibitors (pdb code 3msk). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Fragment Based Discovery and Optimisation of Bace-1 Inhibitors, PDB code: 3msk:

Iodine binding site 1 out of 1 in the Fragment Based Discovery and Optimisation of Bace-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Fragment Based Discovery and Optimisation of Bace-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:I393 b:38.1 occ:1.00 O A:HOH434 3.3 22.7 1.0 O A:HOH424 3.5 30.8 1.0 OG A:SER105 3.5 25.1 1.0 CA A:GLU104 3.8 25.4 1.0 C A:THR103 3.9 23.9 1.0 N A:SER105 3.9 23.9 1.0 N A:GLU104 3.9 24.1 1.0 CD2 A:HIS45 3.9 28.4 1.0 O A:THR103 4.0 24.7 1.0 C A:GLU104 4.0 24.9 1.0 CB A:HIS45 4.2 22.6 1.0 CE2 A:PHE109 4.2 26.3 1.0 CB A:SER105 4.4 20.9 1.0 CG A:HIS45 4.4 26.8 1.0 CG2 A:ILE102 4.4 17.4 1.0 O A:ILE102 4.6 20.4 1.0 CA A:THR103 4.6 23.2 1.0 CA A:SER105 4.7 24.6 1.0 CD2 A:PHE109 4.8 23.7 1.0 O A:GLU104 4.8 21.3 1.0 N A:THR103 4.9 20.3 1.0 C A:ILE102 4.9 18.8 1.0 CB A:ALA43 5.0 18.9 1.0

J.Madden, J.R.Dod, R.Godemann, J.Kraemer, M.Smith, M.Biniszkiewicz, D.J.Hallett, J.Barker, J.D.Dyekjaer, T.Hesterkamp. Fragment-Based Discovery and Optimization of BACE1 Inhibitors. Bioorg.Med.Chem.Lett. V. 20 5329 2010.
ISSN: ISSN 0960-894X
PubMed: 20656487
DOI: 10.1016/J.BMCL.2010.06.089