Chlorine in PDB 3kmx: Structure of Bace Bound to SCH346572

All present enzymatic activity of Structure of Bace Bound to SCH346572:
3.4.23.46;

The structure of Structure of Bace Bound to SCH346572, PDB code: 3kmx was solved by C.Strickland, Y.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.395, 89.335, 131.218, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Structure of Bace Bound to SCH346572 (pdb code 3kmx). 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 SCH346572, PDB code: 3kmx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Bace Bound to SCH346572


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 SCH346572 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:29.1 occ:1.00 CL1 A:G00501 0.0 29.1 1.0 C6 A:G00501 1.7 24.4 1.0 C1 A:G00501 2.7 24.5 1.0 C5 A:G00501 2.8 23.7 1.0 O1 A:G00501 2.9 26.4 1.0 O A:GLN134 3.6 44.0 1.0 O A:HOH45 3.7 31.4 1.0 OE1 A:GLN134 3.7 46.0 1.0 CA A:GLY135 3.9 39.0 1.0 CD1 A:PHE169 3.9 22.1 1.0 C2 A:G00501 4.0 22.6 1.0 CG A:GLN134 4.1 42.9 1.0 C4 A:G00501 4.1 23.8 1.0 O A:HOH996 4.1 40.6 1.0 C A:GLN134 4.1 42.3 1.0 CD A:GLN134 4.2 44.2 1.0 CD2 A:TYR132 4.2 32.6 1.0 N A:GLY135 4.3 40.9 1.0 CE1 A:PHE169 4.3 23.1 1.0 C7 A:G00501 4.3 26.7 1.0 C A:GLY135 4.6 36.4 1.0 C3 A:G00501 4.6 23.0 1.0 O A:LYS168 4.6 25.3 1.0 CB A:TYR132 4.7 34.5 1.0 CG A:TYR132 4.8 33.1 1.0 O A:GLY135 4.8 38.4 1.0 CA A:PHE169 4.8 21.1 1.0 CE2 A:TYR132 4.9 32.4 1.0 O A:HOH988 4.9 37.8 1.0

Chlorine binding site 2 out of 2 in the Structure of Bace Bound to SCH346572


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 SCH346572 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:22.7 occ:1.00 CL1 B:G00501 0.0 22.7 1.0 C6 B:G00501 1.7 18.2 1.0 C1 B:G00501 2.7 19.4 1.0 C5 B:G00501 2.8 17.8 1.0 O1 B:G00501 2.9 18.2 1.0 O B:GLN134 3.1 30.7 1.0 O B:HOH909 3.4 26.5 1.0 CA B:GLY135 3.5 26.6 1.0 C B:GLN134 3.6 30.1 1.0 CG B:GLN134 3.8 32.3 1.0 N B:GLY135 3.8 28.0 1.0 CD1 B:PHE169 3.8 18.2 1.0 C2 B:G00501 4.0 16.8 1.0 C4 B:G00501 4.1 17.0 1.0 C B:GLY135 4.1 23.8 1.0 O B:GLY135 4.3 22.5 1.0 O B:HOH918 4.3 34.3 1.0 CE1 B:PHE169 4.3 18.7 1.0 CD B:GLN134 4.3 32.0 1.0 C7 B:G00501 4.3 17.8 1.0 OE1 B:GLN134 4.3 33.8 1.0 CD2 B:TYR132 4.4 25.0 1.0 O B:LYS168 4.5 18.5 1.0 CB B:GLN134 4.6 30.7 1.0 C3 B:G00501 4.6 17.1 1.0 CA B:PHE169 4.6 16.9 1.0 CA B:GLN134 4.6 30.3 1.0 CB B:TYR132 4.7 26.2 1.0 O B:PHE169 4.8 19.2 1.0 CG B:TYR132 4.9 26.6 1.0 CG B:PHE169 4.9 17.3 1.0

Y.S.Wang, C.Strickland, J.H.Voigt, M.E.Kennedy, B.M.Beyer, M.M.Senior, E.M.Smith, T.L.Nechuta, V.S.Madison, M.Czarniecki, B.A.Mckittrick, A.W.Stamford, E.M.Parker, J.C.Hunter, W.J.Greenlee, D.F.Wyss. Application of Fragment-Based uc(Nmr) Screening, X-Ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel Mum Leads For the Development of Nm Bace-1 (Beta-Site App Cleaving Enzyme 1) Inhibitors. J.Med.Chem. V. 53 942 2010.
ISSN: ISSN 0022-2623
PubMed: 20043700
DOI: 10.1021/JM901472U