Chlorine in PDB 3msj: Structure of Bace (Beta Secretase) in Complex with Inhibitor

All present enzymatic activity of Structure of Bace (Beta Secretase) in Complex with Inhibitor:
3.4.23.46;

The structure of Structure of Bace (Beta Secretase) in Complex with Inhibitor, PDB code: 3msj was solved by J.Madden, J.Kramer, M.A.Smith, J.Barker, R.Godemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	111.80 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	229.196, 98.829, 63.132, 90.00, 103.36, 90.00
R / Rfree (%)	17.7 / 20.8

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

Chlorine binding site 1 out of 3 in the Structure of Bace (Beta Secretase) in Complex with Inhibitor


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 (Beta Secretase) in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl393 b:36.2 occ:1.00 CL15 A:EV3393 0.0 36.2 1.0 C1 A:EV3393 1.7 34.1 1.0 C3 A:EV3393 2.7 30.8 1.0 C2 A:EV3393 2.7 33.2 1.0 NE1 A:TRP76 3.3 22.1 1.0 O A:HOH447 3.4 8.7 1.0 CD1 A:TRP76 3.5 20.7 1.0 CD1 A:TYR71 3.5 25.7 1.0 CE1 A:TYR71 3.6 26.3 1.0 CG1 A:VAL69 3.7 19.1 1.0 C5 A:EV3393 3.9 32.2 1.0 C4 A:EV3393 4.0 33.4 1.0 CG A:TYR71 4.2 25.8 1.0 CE1 A:PHE108 4.3 21.5 1.0 CZ A:TYR71 4.3 27.5 1.0 C6 A:EV3393 4.5 31.7 1.0 CD1 A:PHE108 4.5 18.6 1.0 CE2 A:TRP76 4.6 17.8 1.0 O2 A:GOL398 4.7 52.3 1.0 O A:VAL69 4.7 18.7 1.0 C2 A:GOL398 4.7 54.5 1.0 CB A:VAL69 4.7 19.2 1.0 CG A:TRP76 4.8 19.0 1.0 CD2 A:TYR71 4.9 26.9 1.0 CB A:TYR71 4.9 28.2 1.0 CE2 A:TYR71 4.9 28.2 1.0 OH A:TYR71 5.0 28.9 1.0 O3 A:GOL398 5.0 50.8 1.0

Chlorine binding site 2 out of 3 in the Structure of Bace (Beta Secretase) in Complex with Inhibitor


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 (Beta Secretase) in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl393 b:42.7 occ:1.00 CL15 B:EV3393 0.0 42.7 1.0 C1 B:EV3393 1.7 43.6 1.0 C3 B:EV3393 2.7 42.0 1.0 C2 B:EV3393 2.7 42.8 1.0 CD1 B:TYR71 3.4 51.0 1.0 O B:HOH587 3.4 8.7 1.0 CE1 B:TYR71 3.5 45.5 1.0 NE1 B:TRP76 3.5 30.0 1.0 CD1 B:TRP76 3.6 30.2 1.0 CG2 B:VAL69 3.8 40.5 1.0 C5 B:EV3393 4.0 42.1 1.0 C4 B:EV3393 4.0 42.6 1.0 CE1 B:PHE108 4.1 27.2 1.0 CG B:TYR71 4.1 50.1 1.0 CZ B:TYR71 4.2 52.8 1.0 CD1 B:PHE108 4.3 26.3 1.0 C6 B:EV3393 4.5 44.7 1.0 C2 B:GOL401 4.5 54.8 1.0 CD2 B:TYR71 4.7 52.5 1.0 CE2 B:TYR71 4.7 55.7 1.0 CE2 B:TRP76 4.8 24.0 1.0 CB B:TYR71 4.8 58.5 1.0 OH B:TYR71 4.9 52.8 1.0 C1 B:GOL401 4.9 56.8 1.0 CG B:TRP76 4.9 22.7 1.0

Chlorine binding site 3 out of 3 in the Structure of Bace (Beta Secretase) in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Bace (Beta Secretase) in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl393 b:72.1 occ:1.00 CL15 C:EV3393 0.0 72.1 1.0 C1 C:EV3393 1.7 72.7 1.0 C3 C:EV3393 2.7 72.4 1.0 C2 C:EV3393 2.7 72.5 1.0 CE1 C:TYR71 3.3 21.8 1.0 CE1 C:PHE108 3.4 23.2 1.0 CD1 C:TRP76 3.5 22.2 1.0 NE1 C:TRP76 3.6 21.4 1.0 CD1 C:TYR71 3.6 21.5 1.0 CD1 C:PHE108 3.7 26.0 1.0 CZ C:TYR71 3.8 22.6 1.0 C5 C:EV3393 4.0 72.0 1.0 C4 C:EV3393 4.0 72.6 1.0 O C:HOH587 4.2 16.6 1.0 OH C:TYR71 4.3 24.2 1.0 CG C:TYR71 4.3 23.4 1.0 C6 C:EV3393 4.5 73.0 1.0 CE2 C:TYR71 4.5 23.9 1.0 CZ C:PHE108 4.6 24.4 1.0 CD2 C:TYR71 4.7 26.1 1.0 CG1 C:VAL69 4.8 19.2 1.0 CG C:TRP76 4.8 22.9 1.0 CE2 C:TRP76 4.9 23.8 1.0 CG C:PHE108 5.0 27.9 1.0

J.Madden, J.R.Dod, R.Godemann, J.Kraemer, M.Smith, M.Biniszkiewicz, D.J.Hallett, J.Barker, J.D.Dyekjaer, T.Hesterkamp. Fragment-Based Discovery and Optimization of BACE1 Inhibitors. Bioorg.Med.Chem.Lett. V. 20 5329 2010.
ISSN: ISSN 0960-894X
PubMed: 20656487
DOI: 10.1016/J.BMCL.2010.06.089