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Nickel in PDB 4rrs: 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

Enzymatic activity of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

All present enzymatic activity of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors:
3.4.23.46;

Protein crystallography data

The structure of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4rrs was solved by A.A.Thomas, K.W.Hunt, B.Newhouse, R.J.Watts, X.Liu, G.P.A.Vigers, D.Smith, S.P.Rhodes, K.D.Brown, J.N.Otten, M.Burkard, A.A.Cox, M.K.Geck Do, D.Dutcher, S.Rana, R.K.Delisle, K.Regal, A.D.Wright, R.Groneberg, J.Liao, K.Scearce-Levie, M.Siu, H.E.Purkey, J.P.Lyssikatos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.99 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 74.970, 103.910, 99.860, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 23.7

Other elements in 4rrs:

The structure of 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors also contains other interesting chemical elements:

Fluorine (F) 1 atom

Nickel Binding Sites:

The binding sites of Nickel atom in the 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors (pdb code 4rrs). 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 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4rrs:

Nickel binding site 1 out of 1 in 4rrs

Go back to Nickel Binding Sites List in 4rrs
Nickel binding site 1 out of 1 in the 8-Tetrahydropyran-2-Yl Chromans: Highly Selective 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 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni501

b:35.9
occ:1.00
 ND1 A:HIS457 2.1 42.0 1.0
NE2 A:HIS459 2.1 40.5 1.0
CE1 A:HIS457 3.1 44.3 1.0
CE1 A:HIS459 3.1 40.3 1.0
CG A:HIS457 3.1 44.7 1.0
CD2 A:HIS459 3.2 41.1 1.0
CB A:HIS457 3.4 45.0 1.0
NE2 A:HIS457 4.2 43.3 1.0
ND1 A:HIS459 4.2 40.0 1.0
CD2 A:HIS457 4.3 44.0 1.0
CG A:HIS459 4.3 41.2 1.0
CA A:HIS457 4.9 46.6 1.0

Reference:

A.A.Thomas, K.W.Hunt, B.Newhouse, R.J.Watts, X.Liu, G.P.Vigers, D.Smith, S.P.Rhodes, K.D.Brown, J.N.Otten, M.Burkard, A.A.Cox, M.K.Geck Do, D.Dutcher, S.Rana, R.K.Delisle, K.Regal, A.D.Wright, R.Groneberg, J.Liao, K.Scearce-Levie, M.Siu, H.E.Purkey, J.P.Lyssikatos. 8-Tetrahydropyran-2-Yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25411915
DOI: 10.1021/JM5015132
Page generated: Wed Dec 16 01:35:10 2020

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