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Chlorine in PDB 2zjn: Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(2-Methyl-4-Sulfamoyl-Phenoxy)-Acetamide

Enzymatic activity of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(2-Methyl-4-Sulfamoyl-Phenoxy)-Acetamide

All present enzymatic activity of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(2-Methyl-4-Sulfamoyl-Phenoxy)-Acetamide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(2-Methyl-4-Sulfamoyl-Phenoxy)-Acetamide, PDB code: 2zjn was solved by M.Randal, M.B.Lam, B.T.Fahr, M.J.Romanowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.70
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 103.989, 103.989, 167.081, 90.00, 90.00, 120.00
R / Rfree (%) 22.2 / 26

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(2-Methyl-4-Sulfamoyl-Phenoxy)-Acetamide (pdb code 2zjn). 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 Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(2-Methyl-4-Sulfamoyl-Phenoxy)-Acetamide, PDB code: 2zjn:

Chlorine binding site 1 out of 1 in 2zjn

Go back to Chlorine Binding Sites List in 2zjn
Chlorine binding site 1 out of 1 in the Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(2-Methyl-4-Sulfamoyl-Phenoxy)-Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(2-Methyl-4-Sulfamoyl-Phenoxy)-Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl449

b:36.5
occ:1.00
 CL36 A:F1N449 0.0 36.5 1.0
C26 A:F1N449 1.8 36.8 1.0
C25 A:F1N449 2.8 36.9 1.0
C27 A:F1N449 2.8 36.8 1.0
O A:VAL31 3.3 21.1 1.0
CA A:GLY230 3.6 26.1 1.0
CB A:LEU30 3.8 25.0 1.0
C A:VAL31 3.9 21.8 1.0
CB A:ASP32 3.9 21.4 1.0
O A:SER229 4.0 25.7 1.0
C24 A:F1N449 4.1 36.8 1.0
C28 A:F1N449 4.1 36.9 1.0
N A:VAL31 4.2 22.9 1.0
CD2 A:LEU30 4.2 27.6 1.0
CA A:ASP32 4.2 21.8 1.0
N A:GLY230 4.3 25.7 1.0
N A:ASP32 4.4 22.0 1.0
CG A:ASP32 4.4 21.4 1.0
CG A:LEU30 4.4 26.5 1.0
CA A:GLY13 4.4 37.5 1.0
C A:SER229 4.4 25.7 1.0
CD1 A:LEU30 4.5 26.6 1.0
C A:GLY230 4.6 26.4 1.0
C29 A:F1N449 4.6 36.8 1.0
C A:LEU30 4.6 23.0 1.0
O A:TYR14 4.6 28.6 1.0
OD1 A:ASP32 4.7 21.6 1.0
O A:GLY230 4.7 26.4 1.0
N A:TYR14 4.7 32.6 1.0
CA A:LEU30 4.7 23.8 1.0
CA A:VAL31 4.7 22.0 1.0
OD2 A:ASP32 4.9 20.6 1.0
C A:GLY13 5.0 35.4 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: Sat Jul 20 15:33:49 2024

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