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Fluorine in PDB 3fkt: Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor

Enzymatic activity of Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor

All present enzymatic activity of Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor, PDB code: 3fkt was solved by S.Munshi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.99 / 1.90
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 103.743, 128.042, 76.768, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor (pdb code 3fkt). 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 Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor, PDB code: 3fkt:

Fluorine binding site 1 out of 1 in 3fkt

Go back to Fluorine Binding Sites List in 3fkt
Fluorine binding site 1 out of 1 in the Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:36.3
occ:1.00
 F1 A:SII406 0.0 36.3 1.0
C15 A:SII406 1.3 36.6 1.0
C10 A:SII406 2.3 38.0 1.0
C14 A:SII406 2.4 37.1 1.0
CA A:GLY94 3.1 32.4 1.0
C A:GLY94 3.4 30.7 1.0
N A:GLY94 3.4 34.6 1.0
O A:LYS127 3.5 26.2 1.0
C11 A:SII406 3.6 38.3 1.0
C13 A:SII406 3.6 37.6 1.0
O A:GLY94 3.6 29.7 1.0
CD1 A:PHE128 3.7 29.8 1.0
C1 A:SII406 3.8 34.9 1.0
C A:GLN93 3.9 36.9 1.0
N A:ALA95 4.0 28.4 1.0
CA A:PHE128 4.0 27.6 1.0
C12 A:SII406 4.1 37.6 1.0
CD2 A:TYR91 4.1 36.9 1.0
O A:GLN93 4.3 37.2 1.0
C6 A:SII406 4.3 36.0 1.0
C A:LYS127 4.3 28.4 1.0
CE1 A:PHE128 4.4 27.2 1.0
C2 A:SII406 4.4 36.4 1.0
O A:HOH541 4.5 40.7 1.0
N1 A:SII406 4.5 37.1 1.0
CB A:PHE128 4.5 27.2 1.0
CG A:PHE128 4.5 27.4 1.0
CB A:GLN93 4.5 39.2 1.0
N A:PHE128 4.6 27.8 1.0
N3 A:SII406 4.6 36.6 1.0
CB A:TYR91 4.7 36.3 1.0
CA A:GLN93 4.8 37.9 1.0
CG A:TYR91 4.8 35.2 1.0
CE2 A:TYR91 4.8 35.6 1.0
O A:PHE128 4.8 28.2 1.0
O A:ASP126 4.9 27.8 1.0
C A:PHE128 5.0 27.6 1.0

Reference:

J.C.Barrow, S.R.Stauffer, K.E.Rittle, P.L.Ngo, M.S.Yang, S.Graham, G.Mcgaughey, K.Holloway, S.K.Tugusheva, M.Lai, A.S.Espeseth, M.Xu, Q.Huang, P.Zuck, D.A.Levorse, D.Hazuda, J.P.Vacca. Discovery and X-Ray Crystallographic Analysis of A Iminohydantoin Inhibitor of Beta-Secretase J.Med.Chem. V. 51 6259 2008.
ISSN: ISSN 0022-2623
PubMed: 18811140
DOI: 10.1021/JM800914N
Page generated: Sun Dec 13 11:46:06 2020

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