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Atomistry » Iodine » PDB 6eql-6k60 » 6jt3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Iodine » PDB 6eql-6k60 » 6jt3 » |
Iodine 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-CarboxamideEnzymatic 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; 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:
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 Binding Sites:
The binding sites of Iodine 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 Iodine atom.
In total 2 binding sites of Iodine 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 Iodine binding site number: 1; 2; Iodine binding site 1 out of 2 in 6jt3Go back to![]() ![]()
Iodine binding site 1 out
of 2 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
Iodine binding site 2 out of 2 in 6jt3Go back to![]() ![]()
Iodine binding site 2 out
of 2 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
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.
Page generated: Fri Aug 8 21:31:16 2025
ISSN: ISSN 0022-2623 PubMed: 31549838 DOI: 10.1021/ACS.JMEDCHEM.9B01140 |
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