Sodium 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
Chlorine	(Cl)	2 atoms

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

Sodium 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 Sodium with other atoms in the Na 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:Na405 b:34.8 occ:1.00 OG A:SER328 3.4 32.0 1.0 CB A:SER328 4.4 18.3 1.0 N A:SER328 4.9 13.5 1.0

Sodium 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 Sodium with other atoms in the Na 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:Na406 b:40.6 occ:1.00 O A:HIS181 2.9 10.7 1.0 O A:TYR184 3.1 14.3 1.0 CB A:HIS181 3.6 10.2 1.0 CE2 A:TYR184 3.7 7.7 1.0 C A:HIS181 3.7 10.4 1.0 CZ A:TYR184 3.8 10.5 1.0 CA A:HIS181 3.9 8.6 1.0 CD2 A:TYR184 4.1 8.4 1.0 OH A:TYR184 4.1 8.1 1.0 CE1 A:TYR184 4.2 10.5 1.0 C A:TYR184 4.3 14.0 1.0 CG A:HIS181 4.4 14.0 1.0 CG A:TYR184 4.5 9.3 1.0 ND1 A:HIS181 4.5 16.0 1.0 CD1 A:TYR184 4.5 10.9 1.0 O A:GLY186 4.6 15.1 1.0 N A:SER182 4.9 5.5 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