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Fluorine in PDB 7dcz: Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-2- Carboxamide
Enzymatic activity of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-2- Carboxamide
All present enzymatic activity of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-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-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-2- Carboxamide, PDB code: 7dcz
was solved by
Y.Koriyama,
A.Hori,
H.Ito,
S.Yonezawa,
Y.Baba,
N.Tanimoto,
T.Ueno,
S.Yamamoto,
T.Yamamoto,
N.Asada,
K.Morimoto,
S.Einaru,
K.Sakai,
T.Kanazu,
A.Matsuda,
Y.Yamaguchi,
T.Oguma,
M.Timmers,
L.Tritsmans,
K.I.Kusakabe,
A.Kato,
G.Sakaguchi,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 20.00 / 2.30 |
| Space group | P 61 2 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 101.958, 101.958, 171.653, 90, 90, 120 |
| R / Rfree (%) | 21.3 / 25.5 |
Other elements in 7dcz:
The structure of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-2- Carboxamide also contains other interesting chemical elements:
| Iodine | (I) | 4 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-2- Carboxamide
(pdb code 7dcz). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-2- Carboxamide, PDB code: 7dcz:
In total only one binding site of Fluorine was determined in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-2- Carboxamide, PDB code: 7dcz:
Fluorine binding site 1 out of 1 in 7dcz
Go back to
Fluorine Binding Sites List in 7dcz
Fluorine binding site 1 out
of 1 in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-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-[(4S)-2-Amino-4- Methyl-4H-1,3-Thiazin-4-Yl]-4- Fluorophenyl}-5-Cyanopyridine-2- Carboxamide within 5.0Å range:
|
Reference:
Y.Koriyama,
A.Hori,
H.Ito,
S.Yonezawa,
Y.Baba,
N.Tanimoto,
T.Ueno,
S.Yamamoto,
T.Yamamoto,
N.Asada,
K.Morimoto,
S.Einaru,
K.Sakai,
T.Kanazu,
A.Matsuda,
Y.Yamaguchi,
T.Oguma,
M.Timmers,
L.Tritsmans,
K.I.Kusakabe,
A.Kato,
G.Sakaguchi.
Discovery of Atabecestat (Jnj-54861911): A Thiazine-Based Beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2B/3 Early Clinical Trial. J.Med.Chem. V. 64 1873 2021.
ISSN: ISSN 0022-2623
PubMed: 33588527
DOI: 10.1021/ACS.JMEDCHEM.0C01917
Page generated: Fri Aug 2 06:27:00 2024
ISSN: ISSN 0022-2623
PubMed: 33588527
DOI: 10.1021/ACS.JMEDCHEM.0C01917
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