Atomistry » Chlorine » PDB 4fmg-4fv2 » 4frj
Atomistry »
  Chlorine »
    PDB 4fmg-4fv2 »
      4frj »

Chlorine in PDB 4frj: Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 9L

Enzymatic activity of Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 9L

All present enzymatic activity of Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 9L:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 9L, PDB code: 4frj was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.95
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.544, 101.544, 168.457, 90.00, 90.00, 120.00
R / Rfree (%) 18.6 / 21.9

Other elements in 4frj:

The structure of Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 9L also contains other interesting chemical elements:

Fluorine (F) 1 atom
Iodine (I) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 9L (pdb code 4frj). 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 BACE1 in Complex with Aminooxazoline Xanthene 9L, PDB code: 4frj:

Chlorine binding site 1 out of 1 in 4frj

Go back to Chlorine Binding Sites List in 4frj
Chlorine binding site 1 out of 1 in the Crystal Structure of BACE1 in Complex with Aminooxazoline Xanthene 9L


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 BACE1 in Complex with Aminooxazoline Xanthene 9L within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:26.2
occ:1.00
 CL2 A:DWB403 0.0 26.2 1.0
C23 A:DWB403 1.7 24.1 1.0
C22 A:DWB403 2.7 26.0 1.0
C24 A:DWB403 2.7 23.6 1.0
O3 A:GOL404 3.0 34.6 1.0
O A:HOH639 3.3 23.7 1.0
C A:GLY230 3.4 19.8 1.0
CA A:GLY13 3.6 22.8 1.0
O A:SER229 3.6 17.1 1.0
O A:GLY230 3.6 19.8 1.0
CA A:GLY230 3.7 19.0 1.0
N A:THR231 3.8 18.5 1.0
C21 A:DWB403 4.0 25.9 1.0
C14 A:DWB403 4.0 24.2 1.0
O2 A:GOL404 4.0 36.0 1.0
N A:GLY13 4.1 22.0 1.0
O A:HOH577 4.1 18.9 1.0
C A:THR231 4.1 19.3 1.0
OG1 A:THR232 4.2 21.1 1.0
CA A:THR231 4.2 18.8 1.0
C3 A:GOL404 4.3 37.2 1.0
N A:THR232 4.3 18.6 1.0
C A:SER229 4.4 17.5 1.0
O A:THR231 4.4 18.9 1.0
C20 A:DWB403 4.5 26.8 1.0
N A:GLY230 4.5 17.9 1.0
CD1 A:LEU30 4.8 18.1 1.0
C2 A:GOL404 4.8 39.6 1.0
C A:GLY13 4.9 21.2 1.0
C A:GLN12 4.9 26.1 1.0
CA A:THR232 4.9 19.6 1.0
O A:HOH637 5.0 34.5 1.0

Reference:

H.Huang, D.S.La, A.C.Cheng, D.A.Whittington, V.F.Patel, K.Chen, T.A.Dineen, O.Epstein, R.Graceffa, D.Hickman, Y.H.Kiang, S.Louie, Y.Luo, R.C.Wahl, P.H.Wen, S.Wood, R.T.Fremeau. Structure- and Property-Based Design of Aminooxazoline Xanthenes As Selective, Orally Efficacious, and Cns Penetrable Bace Inhibitors For the Treatment of Alzheimer'S Disease. J.Med.Chem. V. 55 9156 2012.
ISSN: ISSN 0022-2623
PubMed: 22928914
DOI: 10.1021/JM300598E
Page generated: Fri Jul 11 15:20:49 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy