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Chlorine in PDB 7d5b: BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide
Enzymatic activity of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide
All present enzymatic activity of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide:
3.4.23.45;
3.4.23.45;
Protein crystallography data
The structure of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide, PDB code: 7d5b
was solved by
K.Fujimoto,
S.Yoshida,
G.Tadano,
N.Asada,
K.Fuchino,
S.Suzuki,
E.Matsuoka,
T.Yamamoto,
S.Yamamoto,
S.Ando,
N.Kanegawa,
Y.Tonomura,
H.Ito,
D.Moechars,
F.J.R.Rombouts,
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) | 61.70 / 1.31 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 63.807, 74.396, 110.408, 90, 90, 90 |
| R / Rfree (%) | 19.5 / 22.2 |
Other elements in 7d5b:
The structure of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide also contains other interesting chemical elements:
| Sodium | (Na) | 2 atoms |
| Fluorine | (F) | 2 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide
(pdb code 7d5b). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide, PDB code: 7d5b:
In total only one binding site of Chlorine was determined in the BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide, PDB code: 7d5b:
Chlorine binding site 1 out of 1 in 7d5b
Go back to
Chlorine Binding Sites List in 7d5b
Chlorine binding site 1 out
of 1 in the BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-2,5-Dimethyl-1,1-Dioxo- 5,6-Dihydro-2H-1LAMBDA6,2,4-Thiadiazin-5-Yl]-4-Fluorophenyl}-5- Fluoropyridine-2-Carboxamide within 5.0Å range:
|
Reference:
K.Fujimoto,
S.Yoshida,
G.Tadano,
N.Asada,
K.Fuchino,
S.Suzuki,
E.Matsuoka,
T.Yamamoto,
S.Yamamoto,
S.Ando,
N.Kanegawa,
Y.Tonomura,
H.Ito,
D.Moechars,
F.J.R.Rombouts,
H.J.M.Gijsen,
K.I.Kusakabe.
Structure-Based Approaches to Improving Selectivity Through Utilizing Explicit Water Molecules: Discovery of Selective Beta-Secretase (BACE1) Inhibitors Over BACE2. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33719429
DOI: 10.1021/ACS.JMEDCHEM.0C01858
Page generated: Mon Jul 29 19:59:20 2024
ISSN: ISSN 0022-2623
PubMed: 33719429
DOI: 10.1021/ACS.JMEDCHEM.0C01858
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