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Nickel in PDB 4jpe: 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: 4jpe 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) 26.67 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.160, 103.940, 100.560, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 22.1

Nickel Binding Sites:

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

Nickel binding site 1 out of 1 in 4jpe

Go back to Nickel Binding Sites List in 4jpe
Nickel 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 Nickel with other atoms in the Ni 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:Ni501

b:34.9
occ:1.00
ND1 A:HIS444 2.1 47.5 1.0
NE2 A:HIS446 2.3 46.2 1.0
CE1 A:HIS444 3.1 47.6 1.0
CG A:HIS444 3.2 48.9 1.0
CE1 A:HIS446 3.2 46.9 1.0
CD2 A:HIS446 3.4 47.0 1.0
CB A:HIS444 3.5 49.1 1.0
NE2 A:HIS444 4.2 47.5 1.0
CD2 A:HIS444 4.3 47.7 1.0
ND1 A:HIS446 4.4 47.0 1.0
CG A:HIS446 4.5 48.3 1.0
CA A:HIS444 5.0 49.9 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 Oct 9 18:17:24 2024

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