Atomistry » Nickel » PDB 4rrs-4v2w » 4rrs
Atomistry »
  Nickel »
    PDB 4rrs-4v2w »
      4rrs »

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 Oct 9 19:10:01 2024

Last articles

Mn in 6H2M
Mn in 6H1M
Mn in 6H0B
Mn in 6H08
Mn in 6GXC
Mn in 6H07
Mn in 6GYX
Mn in 6GIU
Mn in 6GX1
Mn in 6GX4
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy