Chlorine in PDB 4djx: Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One

All present enzymatic activity of Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One:
3.4.23.46;

The structure of Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One, PDB code: 4djx was solved by C.Strickland, J.Cumming, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.91 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.471, 89.462, 131.225, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 20.1

The binding sites of Chlorine atom in the Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One (pdb code 4djx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One, PDB code: 4djx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:14.4 occ:1.00 CL1 A:0KQ501 0.0 14.4 1.0 C19 A:0KQ501 1.7 13.3 1.0 C16 A:0KQ501 2.7 13.1 1.0 C15 A:0KQ501 2.7 15.2 1.0 O A:SER290 3.6 11.1 1.0 C A:GLY291 3.6 12.0 1.0 CA A:GLY74 3.7 12.5 1.0 O A:SER71 3.7 12.2 1.0 C A:THR292 3.8 11.2 1.0 N A:THR292 3.8 9.9 1.0 O A:GLY291 3.8 13.0 1.0 CA A:GLY291 3.9 10.1 1.0 N A:THR293 3.9 9.0 1.0 N A:GLY74 3.9 12.4 1.0 OG1 A:THR293 3.9 12.6 1.0 N5 A:0KQ501 4.0 18.0 1.0 C12 A:0KQ501 4.0 15.2 1.0 O A:THR292 4.1 11.2 1.0 CA A:THR292 4.2 10.0 1.0 CA A:THR293 4.3 8.8 1.0 O A:HOH1047 4.3 14.6 1.0 C13 A:0KQ501 4.4 17.8 1.0 C A:SER290 4.4 10.2 1.0 N A:GLY291 4.6 9.5 1.0 C A:GLN73 4.6 15.2 1.0 CB A:THR293 4.8 11.6 1.0 C A:SER71 4.8 11.9 1.0 CB A:ALA396 4.8 12.2 1.0 CD1 A:LEU91 4.9 19.5 1.0

Chlorine binding site 2 out of 2 in the Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Bace Bound to 5-(3-(5-Chloropyridin-3-Yl)Phenyl)-5- Cyclopropyl-2-Imino-3-Methylimidazolidin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:13.5 occ:1.00 CL1 B:0KQ501 0.0 13.5 1.0 C19 B:0KQ501 1.7 13.3 1.0 C16 B:0KQ501 2.7 13.2 1.0 C15 B:0KQ501 2.7 14.9 1.0 O B:SER290 3.5 12.8 1.0 C B:GLY291 3.6 12.2 1.0 CA B:GLY74 3.7 12.5 1.0 O B:SER71 3.7 13.4 1.0 O B:GLY291 3.8 13.2 1.0 N B:THR292 3.8 10.6 1.0 C B:THR292 3.8 12.2 1.0 CA B:GLY291 3.9 10.6 1.0 N B:THR293 3.9 10.8 1.0 N B:GLY74 3.9 13.4 1.0 OG1 B:THR293 3.9 12.6 1.0 N5 B:0KQ501 4.0 17.4 1.0 C12 B:0KQ501 4.0 14.0 1.0 O B:THR292 4.1 12.1 1.0 CA B:THR292 4.2 10.1 1.0 CA B:THR293 4.3 10.0 1.0 C B:SER290 4.4 11.6 1.0 O B:HOH993 4.4 14.7 1.0 C13 B:0KQ501 4.4 16.4 1.0 N B:GLY291 4.6 10.7 1.0 C B:GLN73 4.6 15.8 1.0 CD1 B:LEU91 4.8 15.4 1.0 CB B:THR293 4.8 11.9 1.0 C B:SER71 4.8 13.5 1.0 CB B:ALA396 4.9 11.6 1.0 O B:HOH1003 5.0 20.2 1.0

J.N.Cumming, E.M.Smith, L.Wang, J.Misiaszek, J.Durkin, J.Pan, U.Iserloh, Y.Wu, Z.Zhu, C.Strickland, J.Voigt, X.Chen, M.E.Kennedy, R.Kuvelkar, L.A.Hyde, K.Cox, L.Favreau, M.F.Czarniecki, W.J.Greenlee, B.A.Mckittrick, E.M.Parker, A.W.Stamford. Structure Based Design of Iminohydantoin BACE1 Inhibitors: Identification of An Orally Available, Centrally Active BACE1 Inhibitor. Bioorg.Med.Chem.Lett. V. 22 2444 2012.
ISSN: ISSN 0960-894X
PubMed: 22390835
DOI: 10.1016/J.BMCL.2012.02.013