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Fluorine in PDB 2zjj: Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid (2-Mercapto-Ethyl)- Amide

Enzymatic activity of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid (2-Mercapto-Ethyl)- 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 (2-Mercapto-Ethyl)- Amide:
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 (2-Mercapto-Ethyl)- Amide, PDB code: 2zjj was solved by M.Randal, M.B.Lam, M.J.Romanowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 47.210, 93.289, 100.329, 90.00, 90.00, 90.00
R / Rfree (%) 22.9 / 26.9

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 (2-Mercapto-Ethyl)- Amide (pdb code 2zjj). 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 the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid (2-Mercapto-Ethyl)- Amide, PDB code: 2zjj:

Fluorine binding site 1 out of 1 in 2zjj

Go back to Fluorine Binding Sites List in 2zjj
Fluorine binding site 1 out of 1 in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with 4-(4-Fluoro-Benzyl)-Piperazine-2-Carboxylic Acid (2-Mercapto-Ethyl)- Amide


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 (2-Mercapto-Ethyl)- Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F449

b:33.3
occ:1.00
 F14 A:F1J449 0.0 33.3 1.0
C11 A:F1J449 1.3 33.1 1.0
C10 A:F1J449 2.4 33.4 1.0
C12 A:F1J449 2.4 32.8 1.0
OG1 A:THR232 3.1 32.5 1.0
N A:GLY13 3.4 39.0 1.0
CA A:GLY13 3.4 36.0 1.0
C9 A:F1J449 3.6 33.8 1.0
C13 A:F1J449 3.6 32.7 1.0
O A:HOH492 3.9 32.9 1.0
N A:THR232 4.0 29.6 1.0
C A:GLN12 4.0 41.2 1.0
CA A:THR232 4.1 30.2 1.0
C8 A:F1J449 4.1 33.2 1.0
CB A:THR232 4.2 31.4 1.0
C A:GLY11 4.2 42.6 1.0
C A:CYS231 4.2 29.9 1.0
N A:GLN12 4.2 42.2 1.0
O A:GLY11 4.4 42.2 1.0
O A:SER229 4.5 31.5 1.0
O A:GLN12 4.5 41.4 1.0
O A:CYS231 4.5 29.2 1.0
CA A:GLN12 4.6 42.4 1.0
C A:GLY13 4.6 33.9 1.0
CA A:GLY11 4.7 42.8 1.0
N A:CYS231 4.7 31.5 1.0
CA A:CYS231 4.8 30.9 1.0
C A:GLY230 4.8 30.9 1.0
O A:HOH521 4.9 32.8 1.0
N A:TYR14 5.0 31.9 1.0

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: Wed Jul 31 16:59:05 2024

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