Chlorine in PDB 2ntr: Crystal Structure of Human Bace-1 Bound to Inhibitor

All present enzymatic activity of Crystal Structure of Human Bace-1 Bound to Inhibitor:
3.4.23.46;

The structure of Crystal Structure of Human Bace-1 Bound to Inhibitor, PDB code: 2ntr was solved by S.Munshi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	103.922, 128.176, 76.461, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Crystal Structure of Human Bace-1 Bound to Inhibitor (pdb code 2ntr). 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 Human Bace-1 Bound to Inhibitor, PDB code: 2ntr:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Bace-1 Bound to 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 Human Bace-1 Bound to Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:30.4 occ:1.00 CL A:L00401 0.0 30.4 1.0 C12 A:L00401 1.7 21.5 1.0 C13 A:L00401 2.7 22.7 1.0 C11 A:L00401 2.7 20.3 1.0 N2 A:L00401 3.0 24.2 1.0 O A:HOH438 3.0 24.4 1.0 C29 A:L00401 3.2 18.0 1.0 N4 A:L00401 3.2 18.3 1.0 C16 A:L00401 3.3 25.1 1.0 CG2 A:THR72 3.6 24.1 1.0 NH1 A:ARG235 3.6 21.3 1.0 CZ A:ARG235 3.8 21.6 1.0 CB A:THR72 3.9 24.0 1.0 CD A:ARG235 3.9 17.7 1.0 NE A:ARG235 3.9 20.5 1.0 N1 A:L00401 3.9 20.1 1.0 C10 A:L00401 4.0 17.9 1.0 CG2 A:THR231 4.2 18.5 1.0 OG1 A:THR231 4.2 20.1 1.0 S1 A:L00401 4.3 24.9 1.0 O4 A:L00401 4.4 17.6 1.0 N3 A:L00401 4.4 19.6 1.0 O2 A:L00401 4.5 23.6 1.0 C9 A:L00401 4.5 20.4 1.0 NH2 A:ARG235 4.5 20.1 1.0 CB A:GLN73 4.5 22.1 1.0 O3 A:L00401 4.7 24.0 1.0 OG1 A:THR72 4.7 23.3 1.0 N A:GLN73 4.8 22.3 1.0 CB A:THR231 4.9 18.7 1.0 C A:THR72 4.9 22.8 1.0 C30 A:L00401 4.9 18.2 1.0

G.B.Mcgaughey, D.Colussi, S.L.Graham, M.T.Lai, S.K.Munshi, P.G.Nantermet, B.Pietrak, H.A.Rajapakse, H.G.Selnick, S.R.Stauffer, M.K.Holloway. Beta-Secretase (Bace-1) Inhibitors: Accounting For 10S Loop Flexibility Using Rigid Active Sites. Bioorg.Med.Chem.Lett. V. 17 1117 2007.
ISSN: ISSN 0960-894X
PubMed: 17112725
DOI: 10.1016/J.BMCL.2006.11.003