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Bromine in PDB 2zjl: Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide

Enzymatic activity of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide

All present enzymatic activity of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide, PDB code: 2zjl 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 / 2.10
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 104.091, 104.091, 167.980, 90.00, 90.00, 120.00
R / Rfree (%) 25.8 / 29.1

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide (pdb code 2zjl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide, PDB code: 2zjl:

Bromine binding site 1 out of 1 in 2zjl

Go back to Bromine Binding Sites List in 2zjl
Bromine binding site 1 out of 1 in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Bromo-2,3-Dimethoxy-Benzyl)-Piperidin- 4-Yl]-4-Mercapto-Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br449

b:36.0
occ:1.00
 BR29 A:F1L449 0.0 36.0 1.0
C21 A:F1L449 1.9 37.1 1.0
C22 A:F1L449 2.9 36.7 1.0
C20 A:F1L449 2.9 36.7 1.0
O A:HOH457 3.2 19.7 1.0
O A:VAL31 3.5 20.2 1.0
CA A:GLY230 3.5 30.0 1.0
CB A:LEU30 3.8 19.4 1.0
CB A:ASP32 4.1 22.0 1.0
C A:VAL31 4.1 20.0 1.0
CD2 A:LEU30 4.1 19.9 1.0
C23 A:F1L449 4.2 36.6 1.0
O A:SER229 4.2 23.2 1.0
C19 A:F1L449 4.2 37.8 1.0
CA A:GLY13 4.2 34.6 1.0
N A:VAL31 4.3 19.5 1.0
N A:GLY230 4.3 26.1 1.0
CG A:LEU30 4.3 20.6 1.0
O A:HOH506 4.3 34.7 1.0
CA A:ASP32 4.4 20.7 1.0
CD1 A:LEU30 4.4 19.1 1.0
O A:GLY230 4.4 34.0 1.0
CG A:ASP32 4.5 23.8 1.0
C A:GLY230 4.5 31.9 1.0
N A:ASP32 4.5 16.7 1.0
N A:TYR14 4.5 26.4 1.0
C A:SER229 4.6 23.5 1.0
O A:TYR14 4.6 18.7 1.0
C A:LEU30 4.6 19.0 1.0
OD1 A:ASP32 4.6 24.0 1.0
CA A:LEU30 4.6 18.8 1.0
C24 A:F1L449 4.7 37.6 1.0
C A:GLY13 4.8 30.0 1.0
O A:GLN12 4.8 41.2 1.0
CA A:VAL31 4.9 20.1 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 10 19:03:18 2024

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