Iodine in PDB 6pz4: Co-Crystal Structure of Bace with Inhibitor Am-6494

All present enzymatic activity of Co-Crystal Structure of Bace with Inhibitor Am-6494:
3.4.23.46;

The structure of Co-Crystal Structure of Bace with Inhibitor Am-6494, PDB code: 6pz4 was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.85
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.186, 102.186, 171.466, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 22.5

The structure of Co-Crystal Structure of Bace with Inhibitor Am-6494 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Iodine atom in the Co-Crystal Structure of Bace with Inhibitor Am-6494 (pdb code 6pz4). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Co-Crystal Structure of Bace with Inhibitor Am-6494, PDB code: 6pz4:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Co-Crystal Structure of Bace with Inhibitor Am-6494


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Co-Crystal Structure of Bace with Inhibitor Am-6494 within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:21.6 occ:1.00 O A:HOH853 3.2 22.0 1.0 O A:HOH839 3.2 21.2 1.0 OG A:SER166 3.5 17.0 1.0 N A:SER166 3.8 15.4 1.0 CA A:GLU165 3.8 16.8 1.0 C A:GLU165 3.9 15.2 1.0 N A:GLU165 3.9 14.9 1.0 C A:THR164 4.0 15.6 1.0 CD2 A:HIS106 4.0 17.0 1.0 CB A:HIS106 4.1 15.2 1.0 O A:THR164 4.1 15.0 1.0 CB A:SER166 4.1 15.4 1.0 CG2 A:ILE163 4.2 9.8 1.0 CE2 A:PHE170 4.3 14.8 1.0 CG A:HIS106 4.4 15.8 1.0 O A:GLU165 4.5 13.4 1.0 O A:ILE163 4.5 10.7 1.0 CA A:SER166 4.6 15.9 1.0 CA A:THR164 4.7 14.1 1.0 C A:ILE163 4.9 11.8 1.0 CD2 A:PHE170 4.9 15.1 1.0 N A:THR164 4.9 13.1 1.0 CB A:ALA104 5.0 10.6 1.0

Iodine binding site 2 out of 3 in the Co-Crystal Structure of Bace with Inhibitor Am-6494


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Co-Crystal Structure of Bace with Inhibitor Am-6494 within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:35.9 occ:1.00 O A:HOH601 3.3 33.4 1.0 N A:LYS168 3.4 17.4 1.0 O A:HOH664 3.6 31.7 1.0 O A:HOH679 3.7 12.9 1.0 NE2 A:HIS106 3.9 18.2 1.0 CA A:ASP167 4.0 20.6 1.0 C A:ASP167 4.2 19.2 1.0 O A:SER166 4.3 17.9 1.0 CA A:LYS168 4.3 16.8 1.0 OD1 A:ASP167 4.3 41.6 1.0 CE1 A:HIS106 4.5 17.3 1.0 CE2 A:PHE108 4.6 29.7 1.0 N A:ASP167 4.8 18.1 1.0 C A:SER166 4.8 17.8 1.0 CZ A:PHE108 5.0 29.7 1.0

Iodine binding site 3 out of 3 in the Co-Crystal Structure of Bace with Inhibitor Am-6494


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Co-Crystal Structure of Bace with Inhibitor Am-6494 within 5.0Å range: probe atom residue distance (Å) B Occ A:I503 b:41.8 occ:0.50 O A:HOH876 2.8 20.6 1.0 O A:HOH725 3.6 34.2 1.0 CG A:LYS300 4.2 38.0 1.0 CE A:LYS300 4.4 43.1 1.0 CE2 A:TYR283 4.4 27.3 1.0 CD A:LYS300 4.6 42.7 1.0 CB A:LYS299 4.6 28.9 1.0 N A:LYS300 4.7 26.4 1.0 CB A:LYS300 4.7 32.8 1.0 CD2 A:TYR283 4.8 26.0 1.0

L.H.Pettus, M.P.Bourbeau, J.Bradley, M.D.Bartberger, K.Chen, D.Hickman, M.Johnson, Q.Liu, J.R.Manning, A.Nanez, A.C.Siegmund, P.H.Wen, D.A.Whittington, J.R.Allen, S.Wood. Discovery of Am-6494: A Potent and Orally Efficacious Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity Over BACE2. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31589043
DOI: 10.1021/ACS.JMEDCHEM.9B01034