Chlorine in PDB 5t1w: Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality

All present enzymatic activity of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality:
3.4.23.46;

The structure of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality, PDB code: 5t1w was solved by K.D.Parris, F.Vajdos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.65 / 2.96
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.460, 101.460, 170.660, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 25

The structure of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Iodine	(I)	3 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality (pdb code 5t1w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality, PDB code: 5t1w:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:36.2 occ:1.00 NE2 A:HIS181 3.2 15.7 1.0 N A:GLY-3 3.3 36.0 1.0 CA A:GLY-3 3.4 35.6 1.0 CD2 A:HIS181 4.0 15.7 1.0 CE1 A:HIS181 4.3 15.6 1.0 C A:GLY-3 4.8 39.5 1.0

Chlorine binding site 2 out of 2 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:25.3 occ:1.00 CD1 A:TYR222 3.8 13.0 1.0 CG A:TYR222 4.0 11.7 1.0 CE1 A:TYR384 4.2 24.3 1.0 CD1 A:TYR384 4.2 23.7 1.0 CB A:TYR222 4.2 11.5 1.0 CE1 A:TYR222 4.3 12.1 1.0 CD A:LYS218 4.5 24.6 1.0 OE1 A:GLU219 4.5 41.4 1.0 CG A:LYS218 4.6 22.5 1.0 O A:LYS218 4.6 11.4 1.0 OE2 A:GLU219 4.6 32.9 1.0 CD A:GLU219 4.6 40.1 1.0 CD2 A:TYR222 4.7 12.0 1.0 CB A:LYS218 4.7 10.0 1.0 C A:LYS218 4.8 12.6 1.0 CZ A:TYR222 4.9 13.2 1.0

C.R.Butler, K.Ogilvie, L.Martinez-Alsina, G.Barreiro, E.M.Beck, C.E.Nolan, K.Atchison, E.Benvenuti, L.Buzon, S.Doran, C.Gonzales, C.J.Helal, X.Hou, M.H.Hsu, E.F.Johnson, K.Lapham, L.Lanyon, K.Parris, B.T.O'neill, D.Riddell, A.Robshaw, F.Vajdos, M.A.Brodney. Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality. J. Med. Chem. V. 60 386 2017.
ISSN: ISSN 1520-4804
PubMed: 27997172
DOI: 10.1021/ACS.JMEDCHEM.6B01451