Atomistry » Chlorine » PDB 2zhp-3a34 » 2zjm
Atomistry »
  Chlorine »
    PDB 2zhp-3a34 »
      2zjm »

Chlorine in PDB 2zjm: Crystal Structure of the Human BACE1 Catalytic Domain in Complex with N-[1-(5-Chloro-2-Isopropoxy-3-Methoxy-Benzyl)- Piperidin-4-Yl]-2-(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-(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-(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-(4-Sulfamoyl-Phenoxy)-Acetamide, PDB code: 2zjm was solved by T.J.Allison, P.Pham, M.J.Romanowski, S.K.Munshi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 6.00 / 1.90
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 103.645, 127.836, 76.561, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

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-(4-Sulfamoyl-Phenoxy)-Acetamide (pdb code 2zjm). 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-(4-Sulfamoyl-Phenoxy)-Acetamide, PDB code: 2zjm:

Chlorine binding site 1 out of 1 in 2zjm

Go back to Chlorine Binding Sites List in 2zjm
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-(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-(4-Sulfamoyl-Phenoxy)-Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl395

b:36.1
occ:1.00
 CL A:F1M395 0.0 36.1 1.0
C11 A:F1M395 1.7 37.2 1.0
C8 A:F1M395 2.6 38.3 1.0
C5 A:F1M395 2.7 37.5 1.0
O A:HOH463 3.1 22.7 1.0
O A:VAL31 3.3 18.1 1.0
CA A:GLY230 3.5 23.5 1.0
C A:VAL31 3.9 17.7 1.0
CB A:LEU30 3.9 14.7 1.0
CB A:ASP32 3.9 16.4 1.0
C A:F1M395 3.9 39.5 1.0
C2 A:F1M395 4.0 39.3 1.0
O A:SER229 4.0 23.3 1.0
CA A:ASP32 4.1 16.1 1.0
N A:GLY230 4.2 22.1 1.0
CD2 A:LEU30 4.2 20.5 1.0
N A:ASP32 4.3 15.9 1.0
N A:VAL31 4.3 15.3 1.0
CG A:ASP32 4.4 15.3 1.0
C A:SER229 4.4 23.2 1.0
C A:GLY230 4.4 23.3 1.0
C1 A:F1M395 4.5 40.0 1.0
O A:GLY230 4.5 23.1 1.0
CG A:LEU30 4.5 19.9 1.0
CA A:GLY13 4.5 31.3 1.0
CD1 A:LEU30 4.6 20.5 1.0
C A:LEU30 4.6 16.0 1.0
OD1 A:ASP32 4.6 17.9 1.0
O A:TYR14 4.7 19.0 1.0
CA A:LEU30 4.7 15.1 1.0
O A:HOH611 4.7 33.1 1.0
CA A:VAL31 4.8 17.4 1.0
N A:TYR14 4.8 23.5 1.0
O A:HOH624 4.8 43.7 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

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy