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Fluorine in PDB 2zjk: Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide
Enzymatic activity of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide
All present enzymatic activity of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide:
3.4.23.46;
3.4.23.46;
Protein crystallography data
The structure of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide, PDB code: 2zjk
was solved by
M.Randal,
M.B.Lam,
W.Lu,
M.J.Romanowski,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 20.00 / 3.00 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 233.149, 108.546, 64.091, 90.00, 103.34, 90.00 |
| R / Rfree (%) | 24.7 / 29.3 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide
(pdb code 2zjk). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide, PDB code: 2zjk:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide, PDB code: 2zjk:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 2zjk
Go back to
Fluorine Binding Sites List in 2zjk
Fluorine binding site 1 out
of 3 in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide
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 the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide within 5.0Å range:
|
Fluorine binding site 2 out of 3 in 2zjk
Go back to
Fluorine Binding Sites List in 2zjk
Fluorine binding site 2 out
of 3 in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide
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 2 of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide within 5.0Å range:
|
Fluorine binding site 3 out of 3 in 2zjk
Go back to
Fluorine Binding Sites List in 2zjk
Fluorine binding site 3 out
of 3 in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide
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 3 of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid(3-Mercapto-Propyl)-Amide within 5.0Å range:
|
Reference:
W.Yang,
R.V.Fucini,
B.T.Fahr,
M.Randal,
K.E.Lind,
M.B.Lam,
W.Lu,
Y.Lu,
D.R.Cary,
M.J.Romanowski.
Fragment-Based Discovery of Novel BACE1 Inhibitors Using Tethering Technology To Be Published.
Page generated: Mon Jul 14 15:06:21 2025
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