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Fluorine in PDB 6jt4: Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-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-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-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-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-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-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide, PDB code: 6jt4
was solved by
K.Anan,
Y.Iso,
T.Oguma,
K.Nakahara,
S.Suzuki,
T.Yamamoto,
E.Matsuoka,
H.Ito,
G.Sakaguchi,
S.Ando,
K.Morimoto,
N.Kanegawa,
Y.Kido,
T.Kawachi,
T.Fukushima,
A.Teisman,
V.Urmaliya,
D.Dhuyvetter,
H.Borghys,
N.Austin,
A.V.D.Bergh,
P.Verboven,
F.Bischoff,
H.J.M.Gijsen,
Y.Yamano,
K.I.Kusakabe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 6jt4:
The structure of Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide
(pdb code 6jt4). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide, PDB code: 6jt4: Jump to Fluorine binding site number: 1; 2; 3; 4; 5; Fluorine binding site 1 out of 5 in 6jt4Go back to Fluorine Binding Sites List in 6jt4
Fluorine binding site 1 out
of 5 in the Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Mono view Stereo pair view
Fluorine binding site 2 out of 5 in 6jt4Go back to Fluorine Binding Sites List in 6jt4
Fluorine binding site 2 out
of 5 in the Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Mono view Stereo pair view
Fluorine binding site 3 out of 5 in 6jt4Go back to Fluorine Binding Sites List in 6jt4
Fluorine binding site 3 out
of 5 in the Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Mono view Stereo pair view
Fluorine binding site 4 out of 5 in 6jt4Go back to Fluorine Binding Sites List in 6jt4
Fluorine binding site 4 out
of 5 in the Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Mono view Stereo pair view
Fluorine binding site 5 out of 5 in 6jt4Go back to Fluorine Binding Sites List in 6jt4
Fluorine binding site 5 out
of 5 in the Crystal Structure of BACE1 in Complex with N-{3-[(4S,6S)-2-Amino-4- Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-(Fluoromethoxy)Pyrazine-2-Carboxamide
Mono view Stereo pair view
Reference:
K.Anan,
Y.Iso,
T.Oguma,
K.Nakahara,
S.Suzuki,
T.Yamamoto,
E.Matsuoka,
H.Ito,
G.Sakaguchi,
S.Ando,
K.Morimoto,
N.Kanegawa,
Y.Kido,
T.Kawachi,
T.Fukushima,
A.Teisman,
V.Urmaliya,
D.Dhuyvetter,
H.Borghys,
N.Austin,
A.Van Den Bergh,
P.Verboven,
F.Bischoff,
H.J.M.Gijsen,
Y.Yamano,
K.Kusakabe.
Trifluoromethyl Dihydrothiazine-Based Beta-Secretase (BACE1) Inhibitors with Robust Central Beta-Amyloid Reduction and Minimal Covalent Binding Burden. Chemmedchem V. 14 1894 2019.
Page generated: Sun Dec 13 12:54:44 2020
ISSN: ESSN 1860-7187 PubMed: 31657130 DOI: 10.1002/CMDC.201900478 |
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