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Fluorine in PDB 6jt3: Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Enzymatic activity of Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide
All present enzymatic activity of Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide:
3.4.23.46;
3.4.23.46;
Protein crystallography data
The structure of Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide, PDB code: 6jt3
was solved by
G.Tadano,
K.Komano,
S.Yoshida,
S.Suzuki,
K.Nakahara,
K.Fuchino,
K.Fujimoto,
E.Matsuoka,
T.Yamamoto,
N.Asada,
H.Ito,
G.Sakaguchi,
N.Kanegawa,
Y.Kido,
S.Ando,
T.Fukushima,
A.Teisman,
V.Urmaliya,
D.Dhuyvetter,
H.Borghys,
A.V.D.Bergh,
N.Austin,
H.J.M.Gijsen,
Y.Yamano,
Y.Iso,
K.I.Kusakabe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 20.00 / 2.40 |
| Space group | P 61 2 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 101.210, 101.210, 171.351, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 18.7 / 24.3 |
Other elements in 6jt3:
The structure of Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide also contains other interesting chemical elements:
| Iodine | (I) | 2 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide
(pdb code 6jt3). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide, PDB code: 6jt3:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 binding sites of Fluorine where determined in the Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide, PDB code: 6jt3:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 6jt3
Go back to
Fluorine Binding Sites List in 6jt3
Fluorine binding site 1 out
of 3 in the Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide within 5.0Å range:
|
Fluorine binding site 2 out of 3 in 6jt3
Go back to
Fluorine Binding Sites List in 6jt3
Fluorine binding site 2 out
of 3 in the Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide within 5.0Å range:
|
Fluorine binding site 3 out of 3 in 6jt3
Go back to
Fluorine Binding Sites List in 6jt3
Fluorine binding site 3 out
of 3 in the Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of BACE1 in 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}- 5-(Fluoromethoxy)Pyrazine-2-Carboxamide within 5.0Å range:
|
Reference:
G.Tadano,
K.Komano,
S.Yoshida,
S.Suzuki,
K.Nakahara,
K.Fuchino,
K.Fujimoto,
E.Matsuoka,
T.Yamamoto,
N.Asada,
H.Ito,
G.Sakaguchi,
N.Kanegawa,
Y.Kido,
S.Ando,
T.Fukushima,
A.Teisman,
V.Urmaliya,
D.Dhuyvetter,
H.Borghys,
A.Van Den Bergh,
N.Austin,
H.J.M.Gijsen,
Y.Yamano,
Y.Iso,
K.I.Kusakabe.
Discovery of An Extremely Potent Thiazine-Based Beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at A Low Projected Human Dose. J.Med.Chem. V. 62 9331 2019.
ISSN: ISSN 0022-2623
PubMed: 31549838
DOI: 10.1021/ACS.JMEDCHEM.9B01140
Page generated: Thu Aug 1 21:42:26 2024
ISSN: ISSN 0022-2623
PubMed: 31549838
DOI: 10.1021/ACS.JMEDCHEM.9B01140
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