Sodium in PDB 4bek: Crystal Structure of Bace-1 in Complex with Chemical Ligand

All present enzymatic activity of Crystal Structure of Bace-1 in Complex with Chemical Ligand:
3.4.23.46;

The structure of Crystal Structure of Bace-1 in Complex with Chemical Ligand, PDB code: 4bek was solved by D.W.Banner, J.Benz, M.Stihle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.86 / 2.39
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	103.592, 103.592, 166.710, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 23.9

The binding sites of Sodium atom in the Crystal Structure of Bace-1 in Complex with Chemical Ligand (pdb code 4bek). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of Bace-1 in Complex with Chemical Ligand, PDB code: 4bek:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of Bace-1 in Complex with Chemical Ligand


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Bace-1 in Complex with Chemical Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1448 b:41.7 occ:1.00 O A:HOH2086 2.2 48.7 1.0 O A:TYR245 2.2 38.9 1.0 O A:HIS242 2.3 40.6 1.0 O A:HOH2087 2.3 55.4 1.0 C A:TYR245 3.4 38.1 1.0 C A:HIS242 3.4 40.1 1.0 CD2 A:TYR245 3.8 31.6 1.0 CE2 A:TYR245 3.8 29.2 1.0 CZ A:TYR245 4.0 32.2 1.0 CG A:TYR245 4.0 33.9 1.0 CA A:HIS242 4.1 40.4 1.0 CB A:HIS242 4.2 40.5 1.0 CD1 A:TYR245 4.2 32.9 1.0 CE1 A:TYR245 4.2 34.6 1.0 N A:THR246 4.2 37.8 1.0 CA A:THR246 4.2 38.2 1.0 N A:TYR245 4.3 37.9 1.0 CA A:TYR245 4.3 37.3 1.0 N A:SER243 4.4 40.4 1.0 OH A:TYR245 4.7 37.1 1.0 CA A:SER243 4.7 40.7 1.0 CB A:TYR245 4.8 35.7 1.0 O A:GLY247 4.8 36.1 1.0 C A:THR246 4.8 38.2 1.0 C A:SER243 5.0 40.6 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of Bace-1 in Complex with Chemical Ligand


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Bace-1 in Complex with Chemical Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1449 b:50.8 occ:1.00 O A:VAL202 2.2 48.9 1.0 O A:HOH2075 2.4 65.6 1.0 O A:THR205 2.4 45.9 1.0 C A:VAL202 3.4 48.2 1.0 C A:THR205 3.7 46.5 1.0 CG1 A:VAL202 4.3 46.8 1.0 CA A:VAL202 4.3 47.5 1.0 N A:LYS203 4.4 48.4 1.0 CA A:HIS206 4.4 47.8 1.0 N A:THR205 4.4 46.2 1.0 C A:LYS203 4.4 48.2 1.0 N A:HIS206 4.5 47.0 1.0 CA A:LYS203 4.5 48.6 1.0 O A:LYS203 4.5 49.3 1.0 O A:VAL207 4.6 39.8 1.0 CA A:THR205 4.7 46.6 1.0 N A:GLN204 4.9 46.8 1.0 CB A:VAL202 4.9 47.3 1.0 ND1 A:HIS206 5.0 58.1 1.0 N A:VAL207 5.0 44.9 1.0 C A:HIS206 5.0 46.4 1.0

T.J.Woltering, W.Wostl, H.Hilpert, M.Rogers-Evans, E.Pinard, A.Mayweg, M.Gobel, D.W.Banner, J.Benz, M.Travagli, M.Pollastrini, G.Marconi, E.Gabellieri, W.Guba, H.Mauser, M.Andreini, H.Jacobsen, E.Power, R.Narquizian. BACE1 Inhibitors: A Head Group Scan on A Series of Amides. Bioorg.Med.Chem.Lett. V. 23 4239 2013.
ISSN: ISSN 0960-894X
PubMed: 23735744
DOI: 10.1016/J.BMCL.2013.05.003