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Sodium in PDB 6jsg: Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide
Enzymatic activity of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide
All present enzymatic activity of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-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-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide, PDB code: 6jsg
was solved by
K.Fujimoto,
E.Matsuoka,
N.Asada,
G.Tadano,
T.Yamamoto,
K.Nakahara,
K.Fuchino,
H.Ito,
N.Kanegawa,
D.Moechars,
H.J.M.Gijsen,
K.I.Kusakabe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 20.00 / 2.30 |
| Space group | P 61 2 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 101.972, 101.972, 169.792, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 19.2 / 22.9 |
Other elements in 6jsg:
The structure of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide also contains other interesting chemical elements:
| Fluorine | (F) | 1 atom |
| Iodine | (I) | 3 atoms |
| Chlorine | (Cl) | 1 atom |
Sodium Binding Sites:
The binding sites of Sodium atom in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide
(pdb code 6jsg). This binding sites where shown within
5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide, PDB code: 6jsg:
In total only one binding site of Sodium was determined in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide, PDB code: 6jsg:
Sodium binding site 1 out of 1 in 6jsg
Go back to
Sodium Binding Sites List in 6jsg
Sodium binding site 1 out
of 1 in the Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Sodium with other atoms in the Na binding
site number 1 of Crystal Structure of BACE1 in Complex with N-{3-[(4S)-2-Amino-4- Methyl-5,6-Dihydro-4H-1,3-Thiazin-4-Yl]-4-Fluorophenyl}-5- Chloropyridine-2-Carboxamide within 5.0Å range:
|
Reference:
K.Fujimoto,
E.Matsuoka,
N.Asada,
G.Tadano,
T.Yamamoto,
K.Nakahara,
K.Fuchino,
H.Ito,
N.Kanegawa,
D.Moechars,
H.J.M.Gijsen,
K.I.Kusakabe.
Structure-Based Design of Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity Over BACE2. J.Med.Chem. V. 62 5080 2019.
ISSN: ISSN 0022-2623
PubMed: 31021626
DOI: 10.1021/ACS.JMEDCHEM.9B00309
Page generated: Tue Oct 8 11:28:17 2024
ISSN: ISSN 0022-2623
PubMed: 31021626
DOI: 10.1021/ACS.JMEDCHEM.9B00309
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