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Atomistry » Fluorine » PDB 7e5i-7f80 » 7f1g | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Fluorine » PDB 7e5i-7f80 » 7f1g » |
Fluorine in PDB 7f1g: BACE2 Xaperone Complex with N-{3-[(4R,5R,6R)-2-Amino-5-Fluoro-4,6- Dimethyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-2H,3H-[1, 4]Dioxino[2,3-C]Pyridine-7-CarboxamideEnzymatic activity of BACE2 Xaperone Complex with N-{3-[(4R,5R,6R)-2-Amino-5-Fluoro-4,6- Dimethyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-2H,3H-[1, 4]Dioxino[2,3-C]Pyridine-7-Carboxamide
All present enzymatic activity of BACE2 Xaperone Complex with N-{3-[(4R,5R,6R)-2-Amino-5-Fluoro-4,6- Dimethyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-2H,3H-[1, 4]Dioxino[2,3-C]Pyridine-7-Carboxamide:
3.4.23.45; Protein crystallography data
The structure of BACE2 Xaperone Complex with N-{3-[(4R,5R,6R)-2-Amino-5-Fluoro-4,6- Dimethyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-2H,3H-[1, 4]Dioxino[2,3-C]Pyridine-7-Carboxamide, PDB code: 7f1g
was solved by
T.Ueno,
E.Matsuoka,
N.Asada,
S.Yamamoto,
N.Kanegawa,
M.Ito,
H.Ito,
D.Moechars,
F.J.R.Rombouts,
H.J.M.Gijsen,
K.I.Kusakabe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the BACE2 Xaperone Complex with N-{3-[(4R,5R,6R)-2-Amino-5-Fluoro-4,6- Dimethyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-2H,3H-[1, 4]Dioxino[2,3-C]Pyridine-7-Carboxamide
(pdb code 7f1g). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the BACE2 Xaperone Complex with N-{3-[(4R,5R,6R)-2-Amino-5-Fluoro-4,6- Dimethyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-2H,3H-[1, 4]Dioxino[2,3-C]Pyridine-7-Carboxamide, PDB code: 7f1g: Jump to Fluorine binding site number: 1; 2; Fluorine binding site 1 out of 2 in 7f1gGo back to Fluorine Binding Sites List in 7f1g
Fluorine binding site 1 out
of 2 in the BACE2 Xaperone Complex with N-{3-[(4R,5R,6R)-2-Amino-5-Fluoro-4,6- Dimethyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-2H,3H-[1, 4]Dioxino[2,3-C]Pyridine-7-Carboxamide
Mono view Stereo pair view
Fluorine binding site 2 out of 2 in 7f1gGo back to Fluorine Binding Sites List in 7f1g
Fluorine binding site 2 out
of 2 in the BACE2 Xaperone Complex with N-{3-[(4R,5R,6R)-2-Amino-5-Fluoro-4,6- Dimethyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-2H,3H-[1, 4]Dioxino[2,3-C]Pyridine-7-Carboxamide
Mono view Stereo pair view
Reference:
T.Ueno,
E.Matsuoka,
N.Asada,
S.Yamamoto,
N.Kanegawa,
M.Ito,
H.Ito,
D.Moechars,
F.J.R.Rombouts,
H.J.M.Gijsen,
K.I.Kusakabe.
Discovery of Extremely Selective Fused Pyridine-Derived Beta-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High in Vivo Efficacy Through 10S Loop Interactions. J.Med.Chem. V. 64 14165 2021.
Page generated: Fri Aug 2 06:49:00 2024
ISSN: ISSN 0022-2623 PubMed: 34553947 DOI: 10.1021/ACS.JMEDCHEM.1C00359 |
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