Nickel in PDB 4joo: 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;

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

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

Bromine

(Br)

1 atom

The binding sites of Nickel 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 Nickel atom.
In total 2 binding sites of Nickel where determined in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4joo:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 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:25.3 occ:1.00 ND1 A:HIS444 2.1 26.5 1.0 NE2 A:HIS446 2.1 29.6 1.0 CE1 A:HIS444 3.0 26.8 1.0 CE1 A:HIS446 3.1 29.9 1.0 CG A:HIS444 3.1 27.3 1.0 CD2 A:HIS446 3.1 29.9 1.0 CB A:HIS444 3.5 27.6 1.0 NE2 A:HIS444 4.2 27.1 1.0 ND1 A:HIS446 4.2 30.4 1.0 CD2 A:HIS444 4.2 27.1 1.0 CG A:HIS446 4.3 30.7 1.0 CA A:HIS444 5.0 29.0 1.0

Nickel binding site 2 out of 2 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 2 of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni502 b:33.6 occ:1.00 NE2 A:HIS137 2.2 25.6 1.0 O A:HOH915 2.2 33.4 1.0 OE1 A:GLU65 2.9 30.8 1.0 CD2 A:HIS137 3.0 25.7 1.0 CE1 A:HIS137 3.2 25.7 1.0 CD A:GLU65 3.5 28.3 1.0 OE2 A:GLU65 3.7 29.1 1.0 CG A:HIS137 4.2 25.1 1.0 ND1 A:HIS137 4.3 24.9 1.0 CG A:GLU65 4.6 26.3 1.0 CB A:GLU65 4.7 22.6 1.0 CB A:PRO136 4.9 24.0 1.0 CG A:PRO136 5.0 24.4 1.0

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