Iodine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Iodine atom in the 1,4-Oxazine BACE1 Inhibitors (pdb code 5clm). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the 1,4-Oxazine BACE1 Inhibitors, PDB code: 5clm:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the 1,4-Oxazine BACE1 Inhibitors


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of 1,4-Oxazine BACE1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:90.5 occ:0.50 N A:TYR51 3.9 43.0 1.0 O A:TYR51 4.0 37.6 1.0 CE1 A:TYR51 4.0 44.1 1.0 CD1 A:TYR51 4.1 41.8 1.0 CA A:ARG50 4.2 42.7 1.0 OE1 A:GLN53 4.4 57.3 1.0 C A:ARG50 4.5 45.2 1.0 CZ A:TYR51 4.6 50.2 1.0 CB A:ARG50 4.6 44.1 1.0 CG A:TYR51 4.6 47.6 1.0 CD A:GLN53 4.7 50.5 1.0 O A:HIS49 4.8 42.0 1.0 CA A:TYR51 4.8 38.0 1.0 C A:TYR51 4.8 36.4 1.0 CG A:ARG50 5.0 41.2 1.0

Iodine binding site 2 out of 3 in the 1,4-Oxazine BACE1 Inhibitors


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of 1,4-Oxazine BACE1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:84.7 occ:0.40 O A:ARG96 3.4 49.5 1.0 OE1 A:GLU134 3.9 54.1 1.0 NE2 A:GLN143 4.3 35.1 1.0 OG A:SER139 4.4 40.9 1.0 C A:ARG96 4.4 45.6 1.0 CG A:ARG96 4.5 51.6 1.0 OD1 A:ASN98 4.6 47.2 1.0 ND2 A:ASN98 4.8 32.2 1.0 CB A:ARG96 4.8 50.2 1.0 CG A:ASN98 4.9 47.6 1.0 CG2 A:THR82 4.9 33.5 1.0 N A:ASN98 5.0 44.0 1.0

Iodine binding site 3 out of 3 in the 1,4-Oxazine BACE1 Inhibitors


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of 1,4-Oxazine BACE1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:61.3 occ:0.25 CG A:LYS239 4.0 66.9 1.0 CD A:LYS239 4.0 76.5 1.0 O A:HOH566 4.2 53.8 1.0 CE A:LYS239 4.3 81.4 1.0 CE2 A:TYR222 4.3 54.8 1.0 CB A:LYS239 4.6 60.6 1.0 CD2 A:TYR222 4.7 46.9 1.0 N A:LYS239 4.7 47.3 1.0 CB A:LYS238 4.8 56.9 1.0 NZ A:LYS239 4.9 86.0 1.0 OE1 A:GLU219 5.0 70.6 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