Chlorine in PDB 3uqx: Crystal Structure of BACE1 with Its Inhibitor

All present enzymatic activity of Crystal Structure of BACE1 with Its Inhibitor:
3.4.23.46;

The structure of Crystal Structure of BACE1 with Its Inhibitor, PDB code: 3uqx was solved by T.T.Chen, W.Y.Chen, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.80 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.549, 128.280, 76.386, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.6

The structure of Crystal Structure of BACE1 with Its Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of BACE1 with Its Inhibitor (pdb code 3uqx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of BACE1 with Its Inhibitor, PDB code: 3uqx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of BACE1 with Its Inhibitor


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 with Its Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:7.5 occ:0.70 OG A:SER22 3.0 10.4 1.0 O A:HOH590 3.1 17.1 1.0 CA A:PRO23 3.5 9.5 1.0 CB A:SER22 3.7 9.5 1.0 CA A:SER22 3.8 7.3 1.0 CD A:PRO24 3.8 8.0 1.0 N A:PRO24 4.2 7.1 1.0 C A:PRO23 4.2 7.9 1.0 N A:PRO23 4.3 8.2 1.0 CG A:PRO24 4.3 7.8 1.0 C A:SER22 4.4 8.8 1.0 CB A:PRO23 4.5 11.0 1.0 O A:GLY21 4.7 8.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of BACE1 with Its Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of BACE1 with Its Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:15.8 occ:0.70 OG1 A:THR72 2.8 16.0 0.5 O A:HOH647 2.9 19.2 1.0 OG1 A:THR231 2.9 10.8 1.0 NH1 A:ARG235 3.2 15.6 1.0 OG1 A:THR72 3.3 10.9 0.5 CD A:ARG235 3.7 9.6 1.0 CAW A:ZPZ401 3.7 8.7 1.0 CB A:THR72 3.7 10.9 0.5 CG2 A:THR231 3.7 9.1 1.0 CB A:THR72 3.8 13.9 0.5 CB A:THR231 3.9 8.0 1.0 CG2 A:THR72 3.9 14.3 0.5 CG2 A:THR72 4.1 10.2 0.5 CAZ A:ZPZ401 4.1 10.3 1.0 CZ A:ARG235 4.1 12.7 1.0 OAF A:ZPZ401 4.1 8.3 1.0 CBF A:ZPZ401 4.2 8.1 1.0 OD2 A:ASP228 4.2 22.3 1.0 NE A:ARG235 4.2 10.3 1.0 CG2 A:VAL332 4.2 8.5 1.0 CBJ A:ZPZ401 4.3 7.7 1.0 CG1 A:VAL332 4.4 8.9 1.0 CAC A:ZPZ401 4.4 12.3 1.0 CBL A:ZPZ401 4.6 9.4 1.0 CB A:VAL332 4.6 9.2 1.0 NBR A:ZPZ401 4.6 10.1 1.0 NBB A:ZPZ401 4.7 11.6 1.0 NBD A:ZPZ401 4.7 7.2 1.0 N1 A:URE409 4.8 21.9 1.0 NBS A:ZPZ401 4.8 11.7 1.0 N2 A:URE409 5.0 25.7 1.0

Y.C.Xu, W.Y.Chen, T.T.Chen. Flexibility of the Flap in the Active Site of BACE1 As Revealed By Crystal Structures and Md Simulations To Be Published.