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Fluorine in PDB 4n00: Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns

Enzymatic activity of Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns

All present enzymatic activity of Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns:
3.4.23.46;

Protein crystallography data

The structure of Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns, PDB code: 4n00 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) 28.14 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 74.990, 103.910, 100.420, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 23.5

Other elements in 4n00:

The structure of Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns also contains other interesting chemical elements:

Nickel (Ni) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns (pdb code 4n00). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns, PDB code: 4n00:

Fluorine binding site 1 out of 1 in 4n00

Go back to Fluorine Binding Sites List in 4n00
Fluorine binding site 1 out of 1 in the Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of 7-Thp Chromans: BACE1 Inhibitors That Reduce A-Beta in the Cns within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:18.4
occ:1.00
 F28 A:2EX502 0.0 18.4 1.0
C6 A:2EX502 1.3 17.9 1.0
N5 A:2EX502 2.3 18.3 1.0
C1 A:2EX502 2.4 18.0 1.0
C7 A:2EX502 2.9 17.4 1.0
O A:GLY291 3.0 14.6 1.0
C12 A:2EX502 3.0 17.0 1.0
CA A:GLY291 3.1 14.4 1.0
C A:GLY291 3.3 14.3 1.0
CD2 A:LEU91 3.3 16.6 1.0
CD1 A:LEU91 3.4 16.3 1.0
C4 A:2EX502 3.5 18.9 1.0
C2 A:2EX502 3.7 18.7 1.0
CG A:LEU91 3.8 16.2 1.0
O A:HOH697 3.9 20.2 1.0
C8 A:2EX502 4.1 17.5 1.0
C3 A:2EX502 4.1 18.9 1.0
C11 A:2EX502 4.2 16.3 1.0
N A:GLY291 4.4 13.7 1.0
N A:THR292 4.4 14.2 1.0
O A:SER290 4.5 13.5 1.0
CA A:GLY74 4.5 19.0 1.0
N21 A:2EX502 4.6 15.3 1.0
O A:HOH635 4.6 19.2 1.0
O A:HOH636 4.8 18.1 1.0
C A:SER290 4.9 13.3 1.0
C22 A:2EX502 4.9 15.3 1.0

Reference:

A.A.Thomas, K.W.Hunt, M.Volgraf, R.J.Watts, X.Liu, G.Vigers, D.Smith, D.Sammond, T.P.Tang, S.P.Rhodes, A.T.Metcalf, K.D.Brown, J.N.Otten, M.Burkard, A.A.Cox, M.K.Do, D.Dutcher, S.Rana, R.K.Delisle, K.Regal, A.D.Wright, R.Groneberg, K.Scearce-Levie, M.Siu, H.E.Purkey, J.P.Lyssikatos, I.W.Gunawardana. Discovery of 7-Tetrahydropyran-2-Yl Chromans: Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors That Reduce Amyloid Beta-Protein (A Beta ) in the Central Nervous System. J.Med.Chem. V. 57 878 2014.
ISSN: ISSN 0022-2623
PubMed: 24397738
DOI: 10.1021/JM401635N
Page generated: Sun Dec 13 12:08:37 2020

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