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Sodium in PDB 4azy: Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10)

Enzymatic activity of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10)

All present enzymatic activity of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10):
3.4.23.46;

Protein crystallography data

The structure of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10), PDB code: 4azy was solved by B.M.Swahn, K.Kolmodin, S.Karlstrom, S.Von Berg, P.Soderman, J.Holenz, S.Berg, J.Lindstrom, M.Sundstrom, D.Turek, J.Kihlstrom, C.Slivo, L.Andersson, D.Pyring, L.Ohberg, A.Kers, K.Bogar, M.Bergh, L.L.Olsson, J.Janson, S.Eketjall, B.Georgievska, F.Jeppsson, J.Falting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.87 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 47.540, 76.390, 104.340, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 21.1

Other elements in 4azy:

The structure of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10) also contains other interesting chemical elements:

Fluorine (F) 5 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10) (pdb code 4azy). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10), PDB code: 4azy:

Sodium binding site 1 out of 1 in 4azy

Go back to Sodium Binding Sites List in 4azy
Sodium binding site 1 out of 1 in the Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na1506

b:46.9
occ:1.00
 O A:HOH2353 2.3 34.6 1.0
O A:HOH2023 2.4 56.5 1.0
OE1 A:GLU339 2.6 28.7 1.0
O A:HOH2381 2.7 39.3 1.0
CD A:GLU339 3.6 39.7 1.0
OE2 A:GLU339 3.7 29.3 1.0
CG A:ARG307 4.3 23.7 1.0
CD A:PRO308 4.3 22.2 1.0
CA A:GLY156 4.5 52.1 1.0
O A:HOH2156 4.5 52.9 1.0
CG1 A:VAL336 4.5 24.5 1.0
O A:GLN304 4.7 17.2 1.0
CB A:ARG307 4.7 17.4 1.0
OG A:SER10 4.7 36.8 1.0
CA A:ARG307 4.8 15.2 1.0
CD A:ARG307 4.9 25.4 1.0
CG A:GLU339 5.0 23.6 1.0
O A:GLN303 5.0 15.7 1.0

Reference:

B.M.Swahn, K.Kolmodin, S.Karlstrom, S.Von Berg, P.Soderman, J.Holenz, S.Berg, J.Lindstrom, M.Sundstrom, D.Turek, J.Kihlstrom, C.Slivo, L.Andersson, D.Pyring, D.Rotticci, L.Ohberg, A.Kers, K.Bogar, F.Von Kieseritzky, M.Bergh, L.L.Olsson, J.Janson, S.Eketjall, B.Georgievska, F.Jeppsson, J.Falting. Design and Synthesis of Beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides. J. Med. Chem. V. 55 9346 2012.
ISSN: ISSN 1520-4804
PubMed: 22924815
DOI: 10.1021/JM3009025
Page generated: Mon Oct 7 14:26:19 2024

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