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Atomistry » Iodine » PDB 6eql-6k60 » 6jt4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Iodine » PDB 6eql-6k60 » 6jt4 » |
Iodine 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:
Iodine Binding Sites:
The binding sites of Iodine 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 Iodine atom.
In total 3 binding sites of Iodine 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 Iodine binding site number: 1; 2; 3; Iodine binding site 1 out of 3 in 6jt4Go back to Iodine Binding Sites List in 6jt4
Iodine binding site 1 out
of 3 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
Iodine binding site 2 out of 3 in 6jt4Go back to Iodine Binding Sites List in 6jt4
Iodine binding site 2 out
of 3 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
Iodine binding site 3 out of 3 in 6jt4Go back to Iodine Binding Sites List in 6jt4
Iodine binding site 3 out
of 3 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 19:44:22 2020
ISSN: ESSN 1860-7187 PubMed: 31657130 DOI: 10.1002/CMDC.201900478 |
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