Chlorine in PDB 3tpr: Crystal Structure of BACE1 Complexed with An Inhibitor

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

The structure of Crystal Structure of BACE1 Complexed with An Inhibitor, PDB code: 3tpr 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)	45.12 / 2.55
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	104.195, 104.195, 169.647, 90.00, 90.00, 120.00
R / Rfree (%)	22.9 / 27.3

The binding sites of Chlorine atom in the Crystal Structure of BACE1 Complexed with An Inhibitor (pdb code 3tpr). 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 Complexed with An Inhibitor, PDB code: 3tpr:

Chlorine binding site 1 out of 1 in the Crystal Structure of BACE1 Complexed with An 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 Complexed with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl394 b:62.2 occ:1.00 O A:ARG96 3.5 36.0 1.0 OE1 A:GLU134 3.8 50.0 1.0 NE2 A:GLN143 4.0 38.1 1.0 O A:HOH414 4.2 40.3 1.0 CG A:ARG96 4.2 36.9 1.0 C A:ARG96 4.4 36.2 1.0 OG A:SER139 4.5 32.5 1.0 CA A:ALA97 4.7 33.2 1.0 CD A:GLU134 4.8 50.3 1.0 N A:ASN98 4.9 32.8 1.0 CB A:ARG96 4.9 37.8 1.0 N A:ALA97 4.9 34.8 1.0 C A:ALA97 5.0 33.4 1.0 CB A:SER139 5.0 34.0 1.0 ND2 A:ASN98 5.0 35.1 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