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Nickel in PDB 4jp9: 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: 4jp9 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) 29.25 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 75.295, 103.943, 99.996, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.1

Other elements in 4jp9:

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

Chlorine (Cl) 1 atom

Nickel Binding Sites:

The binding sites of Nickel atom in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors (pdb code 4jp9). 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: 4jp9:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in 4jp9

Go back to Nickel Binding Sites List in 4jp9
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:13.8
occ:1.00
ND1 A:HIS444 2.0 18.4 1.0
NE2 A:HIS446 2.1 19.3 1.0
CE1 A:HIS444 3.0 18.6 1.0
CE1 A:HIS446 3.0 19.6 1.0
CG A:HIS444 3.1 18.9 1.0
CD2 A:HIS446 3.1 19.8 1.0
CB A:HIS444 3.4 19.3 1.0
NE2 A:HIS444 4.1 18.6 1.0
ND1 A:HIS446 4.2 19.8 1.0
CD2 A:HIS444 4.2 19.0 1.0
CG A:HIS446 4.2 19.9 1.0
CA A:HIS444 4.9 20.0 1.0

Nickel binding site 2 out of 2 in 4jp9

Go back to Nickel Binding Sites List in 4jp9
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:0.2
occ:1.00
OE1 A:GLU65 2.8 22.8 1.0
CD A:GLU65 3.7 19.7 1.0
NE2 A:HIS137 3.7 16.8 1.0
OE2 A:GLU65 3.8 20.6 1.0
CE1 A:HIS137 4.4 16.5 1.0
CD2 A:HIS137 4.6 16.2 1.0
O A:HOH776 4.7 18.9 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 Dec 16 01:31:17 2020

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