Chlorine in PDB 3l5b: Structure of Bace Bound to SCH713601

All present enzymatic activity of Structure of Bace Bound to SCH713601:
3.4.23.46;

The structure of Structure of Bace Bound to SCH713601, PDB code: 3l5b 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)	45.04 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.169, 89.433, 130.949, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.1

The binding sites of Chlorine atom in the Structure of Bace Bound to SCH713601 (pdb code 3l5b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Bace Bound to SCH713601, PDB code: 3l5b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Bace Bound to SCH713601


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 SCH713601 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:80.2 occ:1.00 CL1 A:BDO1 0.0 80.2 1.0 C11 A:BDO1 1.7 73.9 1.0 C12 A:BDO1 2.7 69.4 1.0 C10 A:BDO1 2.7 72.8 1.0 C7 A:BDO1 4.1 64.1 1.0 C9 A:BDO1 4.1 69.8 1.0 C8 A:BDO1 4.6 66.5 1.0 O1 A:BDO1 4.9 53.0 1.0 CA A:TYR132 4.9 42.7 1.0

Chlorine binding site 2 out of 2 in the Structure of Bace Bound to SCH713601


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Bace Bound to SCH713601 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl455 b:68.3 occ:1.00 CL1 B:BDO455 0.0 68.3 1.0 C11 B:BDO455 1.7 64.5 1.0 C12 B:BDO455 2.7 61.1 1.0 C10 B:BDO455 2.7 63.0 1.0 O B:HOH838 3.5 26.5 1.0 C9 B:BDO455 4.1 60.3 1.0 C7 B:BDO455 4.1 57.8 1.0 OH B:TYR259 4.2 24.3 1.0 O B:HOH839 4.3 21.7 1.0 O B:HOH849 4.4 43.0 1.0 C8 B:BDO455 4.6 59.8 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