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Fluorine in PDB 4zpf: BACE1 in Complex with 8-(3-((1-Aminopropan-2-Yl)Oxy)Benzyl)-4- (Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]Dec-3-En- 2-One

Enzymatic activity of BACE1 in Complex with 8-(3-((1-Aminopropan-2-Yl)Oxy)Benzyl)-4- (Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]Dec-3-En- 2-One

All present enzymatic activity of BACE1 in Complex with 8-(3-((1-Aminopropan-2-Yl)Oxy)Benzyl)-4- (Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]Dec-3-En- 2-One:
3.4.23.46;

Protein crystallography data

The structure of BACE1 in Complex with 8-(3-((1-Aminopropan-2-Yl)Oxy)Benzyl)-4- (Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]Dec-3-En- 2-One, PDB code: 4zpf was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.35 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 103.720, 127.403, 77.024, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 20.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the BACE1 in Complex with 8-(3-((1-Aminopropan-2-Yl)Oxy)Benzyl)-4- (Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]Dec-3-En- 2-One (pdb code 4zpf). 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 BACE1 in Complex with 8-(3-((1-Aminopropan-2-Yl)Oxy)Benzyl)-4- (Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]Dec-3-En- 2-One, PDB code: 4zpf:

Fluorine binding site 1 out of 1 in 4zpf

Go back to Fluorine Binding Sites List in 4zpf
Fluorine binding site 1 out of 1 in the BACE1 in Complex with 8-(3-((1-Aminopropan-2-Yl)Oxy)Benzyl)-4- (Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]Dec-3-En- 2-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BACE1 in Complex with 8-(3-((1-Aminopropan-2-Yl)Oxy)Benzyl)-4- (Cyclohexylamino)-1-(3-Fluorophenyl)-1,3,8-Triazaspiro[4.5]Dec-3-En- 2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:35.8
occ:1.00
 F25 A:4QD501 0.0 35.8 1.0
C23 A:4QD501 1.3 30.3 1.0
C22 A:4QD501 2.3 29.7 1.0
C24 A:4QD501 2.3 28.9 1.0
CA A:GLY74 3.4 29.1 1.0
CD1 A:PHE108 3.4 30.9 1.0
N A:GLY74 3.6 29.5 1.0
C21 A:4QD501 3.6 28.3 1.0
C13 A:4QD501 3.6 27.6 1.0
O A:LYS107 3.6 29.7 1.0
C A:GLY74 3.7 30.5 1.0
C29 A:4QD501 3.8 28.6 1.0
CA A:PHE108 3.9 26.6 1.0
C A:GLN73 4.0 33.3 1.0
C20 A:4QD501 4.1 27.9 1.0
O A:GLY74 4.1 28.2 1.0
CE1 A:PHE108 4.2 30.9 1.0
CD2 A:TYR71 4.3 27.6 1.0
C28 A:4QD501 4.3 26.9 1.0
CG A:PHE108 4.3 28.1 1.0
O A:GLN73 4.3 32.9 1.0
N A:ALA75 4.3 26.4 1.0
O A:HOH712 4.4 32.0 1.0
CB A:PHE108 4.4 27.3 1.0
C30 A:4QD501 4.4 28.4 1.0
C A:LYS107 4.4 31.9 1.0
N A:PHE108 4.6 26.9 1.0
O A:PHE108 4.6 29.0 1.0
CB A:GLN73 4.7 30.1 1.0
N2 A:4QD501 4.8 28.0 1.0
CB A:TYR71 4.8 26.4 1.0
O A:HOH698 4.8 47.4 1.0
C A:PHE108 4.8 29.1 1.0
CA A:GLN73 4.9 28.2 1.0
CG A:TYR71 4.9 26.8 1.0

Reference:

M.Egbertson, G.B.Mcgaughey, S.M.Pitzenberger, S.R.Stauffer, C.A.Coburn, S.J.Stachel, W.Yang, J.C.Barrow, L.A.Neilson, M.Mcwherter, D.Perlow, B.Fahr, S.Munshi, T.J.Allison, K.Holloway, H.G.Selnick, Z.Yang, J.Swestock, A.J.Simon, S.Sankaranarayanan, D.Colussi, K.Tugusheva, M.T.Lai, B.Pietrak, S.Haugabook, L.Jin, I.W.Chen, M.Holahan, M.Stranieri-Michener, J.J.Cook, J.Vacca, S.L.Graham. Methyl-Substitution of An Iminohydantoin Spiropiperidine Beta-Secretase (Bace-1) Inhibitor Has A Profound Effect on Its Potency. Bioorg.Med.Chem.Lett. V. 25 4812 2015.
ISSN: ESSN 1464-3405
PubMed: 26195137
DOI: 10.1016/J.BMCL.2015.06.082
Page generated: Thu Aug 1 07:24:24 2024

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