Fluorine 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:

Iodine

(I)

3 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Co-Crystal Structure of Bace with Inhibitor Am-6494, PDB code: 6pz4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Co-Crystal Structure of Bace with Inhibitor Am-6494


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F506 b:18.8 occ:1.00 F1 A:P6J506 0.0 18.8 1.0 C7 A:P6J506 1.3 18.1 1.0 C6 A:P6J506 2.3 19.6 1.0 C2 A:P6J506 2.4 16.3 1.0 F2 A:P6J506 2.7 22.1 1.0 C1 A:P6J506 2.9 15.9 1.0 C11 A:P6J506 3.0 15.7 1.0 C8 A:P6J506 3.0 16.5 1.0 C14 A:P6J506 3.1 18.4 1.0 CE2 A:TYR132 3.2 24.2 1.0 CE1 A:PHE169 3.4 12.9 1.0 CD1 A:PHE169 3.5 14.2 1.0 CD2 A:TYR132 3.5 23.0 1.0 C5 A:P6J506 3.6 18.1 1.0 C3 A:P6J506 3.6 15.5 1.0 CZ A:TYR132 3.8 23.2 1.0 C4 A:P6J506 4.1 16.9 1.0 C9 A:P6J506 4.2 17.6 1.0 OH A:TYR132 4.3 25.3 1.0 CG A:TYR132 4.3 23.2 1.0 N1 A:P6J506 4.3 15.1 1.0 CE1 A:TYR132 4.6 23.6 1.0 CZ A:PHE169 4.6 13.5 1.0 CD1 A:TYR132 4.8 23.4 1.0 CG A:PHE169 4.8 13.9 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F506 b:22.1 occ:1.00 F2 A:P6J506 0.0 22.1 1.0 C6 A:P6J506 1.4 19.6 1.0 C7 A:P6J506 2.3 18.1 1.0 C5 A:P6J506 2.4 18.1 1.0 F1 A:P6J506 2.7 18.8 1.0 O A:PHE169 3.2 16.3 1.0 CD1 A:PHE169 3.5 14.2 1.0 C2 A:P6J506 3.6 16.3 1.0 C4 A:P6J506 3.7 16.9 1.0 CE1 A:PHE169 3.9 12.9 1.0 C A:PHE169 4.0 15.6 1.0 CA A:PHE169 4.1 14.9 1.0 C3 A:P6J506 4.1 15.5 1.0 CH2 A:TRP176 4.4 15.0 1.0 CG A:PHE169 4.4 13.9 1.0 O A:LYS168 4.7 15.8 1.0 O2 A:P6J506 4.8 16.8 1.0 N3 A:P6J506 4.8 15.9 1.0 CB A:PHE169 4.8 14.4 1.0 CZ2 A:TRP176 4.8 14.7 1.0 C14 A:P6J506 4.9 18.4 1.0 C1 A:P6J506 4.9 15.9 1.0 CZ A:PHE169 4.9 13.5 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