Iodine in PDB 3s2o: 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: 3s2o was solved by J.Madden, R.Godemann, M.A.Smith, D.Hallett, J.Barker, J.Kraemer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.72 / 2.60
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.880, 101.880, 170.181, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 26.1

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 3s2o). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Fragment Based Discovery and Optimisation of Bace-1 Inhibitors, PDB code: 3s2o:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 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:I394 b:57.1 occ:1.00 OG A:SER105 3.6 25.3 1.0 CA A:GLU104 3.8 28.2 1.0 N A:SER105 3.8 25.8 1.0 N A:GLU104 3.9 27.1 1.0 CD2 A:HIS45 3.9 33.4 1.0 C A:THR103 4.0 26.6 1.0 C A:GLU104 4.0 26.8 1.0 O A:THR103 4.2 26.6 1.0 CE2 A:PHE109 4.2 26.7 1.0 CB A:HIS45 4.2 30.8 1.0 CG A:HIS45 4.4 32.5 1.0 CG2 A:ILE102 4.4 26.9 1.0 CB A:SER105 4.4 24.8 1.0 O A:ILE102 4.6 26.2 1.0 CA A:THR103 4.7 25.9 1.0 O A:GLU104 4.7 26.8 1.0 CA A:SER105 4.8 25.4 1.0 CD2 A:PHE109 4.9 29.0 1.0 N A:THR103 4.9 26.3 1.0 C A:ILE102 4.9 26.3 1.0

Iodine binding site 2 out of 2 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 2 of Fragment Based Discovery and Optimisation of Bace-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:I395 b:0.0 occ:1.00 N A:LYS107 3.4 26.0 1.0 O A:HOH401 3.5 23.8 1.0 NE2 A:HIS45 4.1 30.2 1.0 CA A:ASP106 4.2 26.3 0.5 OD1 A:ASP106 4.2 28.3 0.0 CA A:LYS107 4.2 25.5 1.0 CA A:ASP106 4.2 26.3 0.5 C A:ASP106 4.3 26.4 0.5 C A:ASP106 4.4 26.4 0.5 CE2 A:PHE47 4.5 39.2 1.0 CE1 A:HIS45 4.6 31.9 1.0 O A:SER105 4.6 27.2 1.0 OD1 A:ASP106 4.8 27.6 0.5 CG A:ASP106 4.8 29.5 0.0 CG A:LYS107 4.9 25.1 1.0 N A:PHE108 4.9 24.1 1.0 N A:ASP106 5.0 26.2 0.5

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