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Bromine in PDB 4joo: Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

Enzymatic activity of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

All present enzymatic activity of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors:
3.4.23.46;

Protein crystallography data

The structure of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4joo was solved by G.P.A.Vigers, D.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.18 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.400, 103.940, 99.620, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 21.8

Other elements in 4joo:

The structure of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors also contains other interesting chemical elements:

Nickel (Ni) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors (pdb code 4joo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4joo:

Bromine binding site 1 out of 1 in 4joo

Go back to Bromine Binding Sites List in 4joo
Bromine binding site 1 out of 1 in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br503

b:27.8
occ:1.00
 BR1 A:1M4503 0.0 27.8 1.0
C5 A:1M4503 1.9 24.1 1.0
C6 A:1M4503 2.9 21.9 1.0
C4 A:1M4503 2.9 23.1 1.0
O A:HOH740 3.6 38.7 1.0
CD1 A:ILE158 4.0 25.7 1.0
CD2 A:LEU78 4.0 16.3 1.0
O A:GLY278 4.0 13.8 1.0
CZ2 A:TRP163 4.2 18.2 1.0
C3 A:1M4503 4.2 22.7 1.0
C1 A:1M4503 4.2 20.4 1.0
O A:HOH826 4.5 24.8 1.0
O A:GLN60 4.5 22.4 1.0
CD1 A:LEU78 4.6 16.3 1.0
C2 A:1M4503 4.7 21.3 1.0
O A:HOH855 4.9 37.6 1.0
CH2 A:TRP163 4.9 18.5 1.0
C A:GLY278 4.9 13.8 1.0
CG A:LEU78 5.0 15.5 1.0
C A:GLN60 5.0 21.1 1.0

Reference:

K.W.Hunt, A.W.Cook, R.J.Watts, C.T.Clark, G.Vigers, D.Smith, A.T.Metcalf, I.W.Gunawardana, M.Burkard, A.A.Cox, M.K.Geck Do, D.Dutcher, A.A.Thomas, S.Rana, N.C.Kallan, R.K.Delisle, J.P.Rizzi, K.Regal, D.Sammond, R.Groneberg, M.Siu, H.Purkey, J.P.Lyssikatos, A.Marlow, X.Liu, T.P.Tang. Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: From Hit to Lowering of Cerebrospinal Fluid (Csf) Amyloid Beta in A Higher Species. J.Med.Chem. V. 56 3379 2013.
ISSN: ISSN 0022-2623
PubMed: 23537249
DOI: 10.1021/JM4002154
Page generated: Wed Jul 10 21:40:08 2024

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