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

Resolution Low / High (Å)	50.10 / 2.40
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	100.190, 100.190, 172.840, 90.00, 90.00, 120.00
R / Rfree (%)	22.8 / 23.5

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 3msl). 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: 3msl:
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:I393 b:0.4 occ:1.00 O A:HOH503 2.4 34.1 1.0 OG A:SER105 3.2 24.0 1.0 O A:HOH502 3.4 26.1 1.0 N A:SER105 3.6 25.1 1.0 CD2 A:HIS45 3.8 24.1 1.0 CA A:GLU104 3.9 25.8 1.0 CB A:HIS45 3.9 23.9 1.0 C A:GLU104 3.9 25.3 1.0 CE2 A:PHE109 3.9 22.7 1.0 N A:GLU104 4.1 25.5 1.0 CB A:SER105 4.1 24.1 1.0 CG A:HIS45 4.2 24.0 1.0 CG2 A:ILE102 4.2 23.6 1.0 C A:THR103 4.3 25.6 1.0 O A:THR103 4.4 26.0 1.0 CA A:SER105 4.4 24.7 1.0 CD2 A:PHE109 4.5 22.8 1.0 O A:ILE102 4.7 24.4 1.0 O A:GLU104 4.8 25.1 1.0 O A:SER105 4.9 25.3 1.0 CA A:HIS45 5.0 24.4 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:I394 b:0.3 occ:1.00 O A:HOH489 3.3 16.4 1.0 O A:HOH465 3.3 41.0 1.0 O A:HOH444 3.4 32.9 1.0 N A:LYS107 3.5 24.4 1.0 NE2 A:HIS45 3.5 24.2 1.0 CE1 A:HIS45 4.1 24.1 1.0 O A:SER105 4.2 25.3 1.0 CA A:LYS107 4.2 24.0 1.0 CA A:ASP106 4.3 25.1 1.0 C A:ASP106 4.4 24.6 1.0 CE2 A:PHE47 4.4 24.9 1.0 CD2 A:HIS45 4.6 24.1 1.0 N A:PHE108 4.8 23.0 1.0 C A:SER105 4.9 25.0 1.0 CZ A:PHE47 4.9 25.5 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