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Fluorine in PDB 4dus: Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide

Enzymatic activity of Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide

All present enzymatic activity of Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide:
3.4.23.46;

Protein crystallography data

The structure of Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide, PDB code: 4dus was solved by E.A.Sickmier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.50
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.309, 102.309, 169.758, 90.00, 90.00, 120.00
R / Rfree (%) 22.1 / 28.9

Other elements in 4dus:

The structure of Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide also contains other interesting chemical elements:

Iodine (I) 7 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide (pdb code 4dus). 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 Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide, PDB code: 4dus:

Fluorine binding site 1 out of 1 in 4dus

Go back to Fluorine Binding Sites List in 4dus
Fluorine binding site 1 out of 1 in the Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Bace-1 (Beta-Secretase) in Complex with N-((2S,3R)-1-(4- Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'- Dihydrospiro[Cyclobutane-1,2'-Pyrano[2,3-B]Pyridin]-4'-Yl)Amino) Butan-2-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F410

b:30.0
occ:1.00
 F32 A:0MP410 0.0 30.0 1.0
C22 A:0MP410 1.3 25.4 1.0
C23 A:0MP410 2.3 24.2 1.0
C21 A:0MP410 2.4 24.9 1.0
O A:PHE108 3.1 17.9 1.0
C24 A:0MP410 3.6 23.7 1.0
C20 A:0MP410 3.6 23.0 1.0
CZ2 A:TRP115 3.7 13.5 1.0
CH2 A:TRP115 3.8 13.2 1.0
CD1 A:ILE110 4.0 17.6 1.0
CG1 A:ILE110 4.0 17.8 1.0
C19 A:0MP410 4.1 23.6 1.0
C A:PHE108 4.3 18.1 1.0
CD1 A:PHE108 4.7 17.3 1.0
CE1 A:PHE108 4.8 16.1 1.0
CA A:PHE108 4.9 18.4 1.0

Reference:

M.R.Kaller, S.S.Harried, B.Albrecht, P.Amarante, S.Babu-Khan, M.D.Bartberger, J.Brown, R.Brown, K.Chen, Y.Cheng, M.Citron, M.D.Croghan, R.Graceffa, D.Hickman, T.Judd, C.Kriemen, D.La, V.Li, P.Lopez, Y.Luo, C.Masse, H.Monenschein, T.Nguyen, L.D.Pennington, T.S.Miguel, E.A.Sickmier, R.C.Wahl, M.M.Weiss, P.H.Wen, T.Williamson, S.Wood, M.Xue, B.Yang, J.Zhang, V.Patel, W.Zhong, S.Hitchcock. A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of Beta-Secretase. Acs Med Chem Lett V. 3 886 2012.
ISSN: ISSN 1948-5875
PubMed: 24900403
DOI: 10.1021/ML3000148
Page generated: Sun Dec 13 12:01:36 2020

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