Chlorine in PDB 3l59: Structure of Bace Bound to SCH710413

All present enzymatic activity of Structure of Bace Bound to SCH710413:
3.4.23.46;

The structure of Structure of Bace Bound to SCH710413, PDB code: 3l59 was solved by C.Strickland, Z.Zhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.22 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.304, 89.220, 131.012, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23.2

The binding sites of Chlorine atom in the Structure of Bace Bound to SCH710413 (pdb code 3l59). 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 Structure of Bace Bound to SCH710413, PDB code: 3l59:

Chlorine binding site 1 out of 1 in the Structure of Bace Bound to SCH710413


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Bace Bound to SCH710413 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:62.2 occ:1.00 CL1 A:BDJ1 0.0 62.2 1.0 C11 A:BDJ1 1.7 56.9 1.0 C10 A:BDJ1 2.7 57.1 1.0 C12 A:BDJ1 2.7 55.1 1.0 CD2 A:LEU91 3.4 19.1 1.0 C9 A:BDJ1 4.0 56.7 1.0 C7 A:BDJ1 4.1 53.5 1.0 O A:GLY291 4.2 16.2 1.0 CZ2 A:TRP176 4.3 22.7 1.0 CH2 A:TRP176 4.4 23.9 1.0 C8 A:BDJ1 4.6 54.9 1.0 CG A:LEU91 4.8 15.9 1.0 CE1 A:PHE169 5.0 23.8 1.0 CD1 A:ILE179 5.0 19.1 1.0

Z.Zhu, Z.Y.Sun, Y.Ye, J.Voigt, C.Strickland, E.M.Smith, J.Cumming, L.Wang, J.Wong, Y.S.Wang, D.F.Wyss, X.Chen, R.Kuvelkar, M.E.Kennedy, L.Favreau, E.Parker, B.A.Mckittrick, A.Stamford, M.Czarniecki, W.Greenlee, J.C.Hunter. Discovery of Cyclic Acylguanidines As Highly Potent and Selective Beta-Site Amyloid Cleaving Enzyme (Bace) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem. V. 53 951 2010.
ISSN: ISSN 0022-2623
PubMed: 20043696
DOI: 10.1021/JM901408P