Chlorine in PDB 5clm: 1,4-Oxazine BACE1 Inhibitors

All present enzymatic activity of 1,4-Oxazine BACE1 Inhibitors:
3.4.23.46;

The structure of 1,4-Oxazine BACE1 Inhibitors, PDB code: 5clm was solved by F.Rombouts, G.Tresadern, O.Delgado, C.Martinez Lamenca, M.Van Gool, A.Garcia-Molina, S.Alonso De Diego, D.Oehlrich, H.Prokopcova, J.M.Alonso, N.Austin, H.Borghys, S.Van Brandt, M.Surkyn, M.De Cleyn, A.Vos, R.Alexander, G.Macdonald, D.Moechars, A.Trabanco, H.Gijsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.32 / 2.61
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	100.824, 100.824, 170.104, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 25

The structure of 1,4-Oxazine BACE1 Inhibitors also contains other interesting chemical elements:

Iodine

(I)

3 atoms

The binding sites of Chlorine atom in the 1,4-Oxazine BACE1 Inhibitors (pdb code 5clm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1,4-Oxazine BACE1 Inhibitors, PDB code: 5clm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 1,4-Oxazine BACE1 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1,4-Oxazine BACE1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:46.1 occ:1.00 CL A:52K401 0.0 46.1 1.0 C23 A:52K401 1.7 37.2 1.0 C21 A:52K401 2.7 38.1 1.0 C22 A:52K401 2.7 34.6 1.0 CB A:ALA335 3.5 37.6 1.0 O A:HOH570 3.8 54.2 1.0 OG1 A:THR232 3.8 57.0 1.0 CA A:GLY13 3.8 38.9 1.0 N19 A:52K401 4.0 39.1 1.0 N A:GLY13 4.0 38.7 1.0 CA A:THR232 4.0 44.5 1.0 C20 A:52K401 4.0 39.7 1.0 CB A:THR232 4.3 50.0 1.0 CE1 A:TYR14 4.4 36.3 1.0 O A:THR231 4.4 42.2 1.0 N A:THR232 4.4 42.4 1.0 CG2 A:THR232 4.4 39.1 1.0 C18 A:52K401 4.5 40.9 1.0 O A:SER229 4.5 35.9 1.0 C A:THR231 4.5 41.2 1.0 CD1 A:TYR14 4.6 31.5 1.0 CA A:ALA335 4.9 39.4 1.0 C A:GLY13 4.9 34.8 1.0 O A:HOH524 4.9 40.2 1.0

Chlorine binding site 2 out of 2 in the 1,4-Oxazine BACE1 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1,4-Oxazine BACE1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:63.9 occ:1.00 CA A:GLN55 4.0 43.3 1.0 CB A:GLN55 4.2 46.2 1.0 N A:GLN55 4.5 46.0 1.0 C A:ARG54 5.0 42.9 1.0

F.J.Rombouts, G.Tresadern, O.Delgado, C.Martinez-Lamenca, M.Van Gool, A.Garcia-Molina, S.A.Alonso De Diego, D.Oehlrich, H.Prokopcova, J.M.Alonso, N.Austin, H.Borghys, S.Van Brandt, M.Surkyn, M.De Cleyn, A.Vos, R.Alexander, G.Macdonald, D.Moechars, H.Gijsen, A.A.Trabanco. 1,4-Oxazine Beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads. J.Med.Chem. V. 58 8216 2015.
ISSN: ISSN 0022-2623
PubMed: 26378740
DOI: 10.1021/ACS.JMEDCHEM.5B01101