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 Dec 16 01:35:10 2020

Last articles

Cl in 6COG
Cl in 6CST
Cl in 6CTW
Cl in 6CTZ
Cl in 6CTT
Cl in 6CSP
Cl in 6CU9
Cl in 6CTX
Cl in 6CTU
Cl in 6CTP
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy