Chlorine in PDB 3tpj: Apo Structure of BACE1

All present enzymatic activity of Apo Structure of BACE1:
3.4.23.46;

The structure of Apo Structure of BACE1, PDB code: 3tpj was solved by Y.C.Xu, M.J.Li, H.Greenblatt, T.T.Chen, I.Silman, J.L.Sussman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.09 / 1.61
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.428, 128.690, 76.662, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 19.6

The binding sites of Chlorine atom in the Apo Structure of BACE1 (pdb code 3tpj). 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 Apo Structure of BACE1, PDB code: 3tpj:

Chlorine binding site 1 out of 1 in the Apo Structure of BACE1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Apo Structure of BACE1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:12.4 occ:0.85 O A:HOH509 3.1 18.4 1.0 N A:ASN92 3.2 9.3 1.0 CA A:PRO91 3.4 9.7 1.0 CB A:PRO91 3.6 9.7 1.0 C A:PRO91 3.8 9.1 1.0 CE A:MET2 4.0 11.0 1.0 CA A:ASN92 4.3 9.2 1.0 CB A:ASN92 4.3 8.5 1.0 NE2 A:HIS145 4.6 14.1 1.0 N A:PRO91 4.6 9.4 1.0 CG2 A:VAL146 4.9 11.3 1.0 C A:ASN92 4.9 9.5 1.0 O A:GLY90 5.0 9.5 1.0

Y.C.Xu, M.J.Li, H.Greenblatt, W.Y.Chen, A.Paz, O.Dym, Y.Peleg, T.T.Chen, X.Shen, J.H.He, H.L.Jiang, I.Silman, J.L.Sussman. Flexibility of the Flap in the Active Site of BACE1 As Revealed By Crystal Structures and Molecular Dynamics Simulations Acta Crystallogr.,Sect.D V. 68 13 2012.
ISSN: ISSN 0907-4449
PubMed: 22194329
DOI: 10.1107/S0907444911047251