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Fluorine in PDB 3nsh: Bace-1 in Complex with ELN475957

Enzymatic activity of Bace-1 in Complex with ELN475957

All present enzymatic activity of Bace-1 in Complex with ELN475957:
3.4.23.46;

Protein crystallography data

The structure of Bace-1 in Complex with ELN475957, PDB code: 3nsh was solved by G.D.Probst, S.Bowers, J.M.Sealy, E.Brecht, N.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 82.155, 104.592, 100.155, 90.00, 104.50, 90.00
R / Rfree (%) 23.1 / 27.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Bace-1 in Complex with ELN475957 (pdb code 3nsh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Bace-1 in Complex with ELN475957, PDB code: 3nsh:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3nsh

Go back to Fluorine Binding Sites List in 3nsh
Fluorine binding site 1 out of 6 in the Bace-1 in Complex with ELN475957


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bace-1 in Complex with ELN475957 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:42.2
occ:1.00
 F27 A:957407 0.0 42.2 1.0
C23 A:957407 1.4 46.8 1.0
C24 A:957407 2.4 50.4 1.0
C22 A:957407 2.5 47.0 1.0
CZ2 A:TRP121 3.3 41.8 1.0
CD1 A:ILE116 3.7 57.3 1.0
C25 A:957407 3.7 48.1 1.0
CH2 A:TRP121 3.7 38.5 1.0
C21 A:957407 3.8 46.3 1.0
CD1 A:LEU36 3.8 49.5 1.0
O A:HOH468 3.9 61.6 1.0
O A:HOH467 4.0 48.9 1.0
C26 A:957407 4.2 42.3 1.0
CE2 A:TRP121 4.5 39.8 1.0
O A:PHE114 4.5 47.7 1.0
CG1 A:ILE116 4.5 56.5 1.0
F28 A:957407 4.9 40.3 1.0
O A:GLN18 4.9 51.0 1.0
NE1 A:TRP121 5.0 40.6 1.0

Fluorine binding site 2 out of 6 in 3nsh

Go back to Fluorine Binding Sites List in 3nsh
Fluorine binding site 2 out of 6 in the Bace-1 in Complex with ELN475957


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bace-1 in Complex with ELN475957 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:40.3
occ:1.00
 F28 A:957407 0.0 40.3 1.0
C25 A:957407 1.5 48.1 1.0
C24 A:957407 2.5 50.4 1.0
C26 A:957407 2.6 42.3 1.0
CD1 A:PHE114 3.1 45.8 1.0
O A:HOH413 3.4 43.5 1.0
CA A:GLY80 3.5 48.9 1.0
CD2 A:TYR77 3.7 37.6 1.0
C23 A:957407 3.7 46.8 1.0
CA A:PHE114 3.8 48.3 1.0
CE1 A:PHE114 3.8 42.1 1.0
C A:GLY80 3.8 47.3 1.0
C21 A:957407 3.8 46.3 1.0
N A:GLY80 3.8 51.5 1.0
O A:LYS113 3.9 47.4 1.0
O A:GLY80 4.1 46.2 1.0
CB A:TYR77 4.1 44.4 1.0
CG A:PHE114 4.1 48.3 1.0
CG A:TYR77 4.2 42.6 1.0
O A:HOH492 4.3 55.9 1.0
CB A:PHE114 4.3 47.8 1.0
C22 A:957407 4.3 47.0 1.0
O A:PHE114 4.3 47.7 1.0
N A:LYS81 4.4 46.8 1.0
CE2 A:TYR77 4.5 35.4 1.0
C A:PHE114 4.5 48.5 1.0
N A:PHE114 4.6 48.0 1.0
C A:LYS113 4.6 48.5 1.0
F27 A:957407 4.9 42.2 1.0
O19 A:957407 5.0 45.8 1.0

Fluorine binding site 3 out of 6 in 3nsh

Go back to Fluorine Binding Sites List in 3nsh
Fluorine binding site 3 out of 6 in the Bace-1 in Complex with ELN475957


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Bace-1 in Complex with ELN475957 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F407

b:42.4
occ:1.00
 F27 B:957407 0.0 42.4 1.0
C23 B:957407 1.5 44.9 1.0
C24 B:957407 2.5 46.5 1.0
C22 B:957407 2.5 48.3 1.0
CZ2 B:TRP121 3.3 44.1 1.0
CD1 B:LEU36 3.5 50.1 1.0
O B:HOH467 3.6 61.6 1.0
O B:HOH473 3.6 54.6 1.0
C25 B:957407 3.7 44.7 1.0
CD1 B:ILE116 3.8 57.4 1.0
C21 B:957407 3.8 47.8 1.0
CH2 B:TRP121 3.9 43.1 1.0
CE2 B:TRP121 4.3 43.5 1.0
C26 B:957407 4.3 45.3 1.0
O B:HOH479 4.4 53.8 1.0
O B:GLN18 4.4 52.7 1.0
CG1 B:ILE116 4.6 58.3 1.0
NE1 B:TRP121 4.6 42.8 1.0
O B:PHE114 4.7 51.8 1.0
C B:GLN18 4.8 52.2 1.0
CG B:LEU36 4.9 46.3 1.0
F28 B:957407 4.9 38.1 1.0

Fluorine binding site 4 out of 6 in 3nsh

Go back to Fluorine Binding Sites List in 3nsh
Fluorine binding site 4 out of 6 in the Bace-1 in Complex with ELN475957


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Bace-1 in Complex with ELN475957 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F407

b:38.1
occ:1.00
 F28 B:957407 0.0 38.1 1.0
C25 B:957407 1.5 44.7 1.0
C24 B:957407 2.5 46.5 1.0
C26 B:957407 2.5 45.3 1.0
CD1 B:PHE114 3.2 49.2 1.0
CA B:GLY80 3.5 50.2 1.0
C23 B:957407 3.8 44.9 1.0
CD2 B:TYR77 3.8 39.4 1.0
CA B:PHE114 3.8 51.1 1.0
O B:LYS113 3.8 53.7 1.0
C21 B:957407 3.8 47.8 1.0
N B:GLY80 3.8 51.9 1.0
O B:HOH479 3.9 53.8 1.0
CE1 B:PHE114 3.9 47.4 1.0
C B:GLY80 4.0 49.9 1.0
CB B:TYR77 4.0 44.4 1.0
CG B:TYR77 4.1 41.8 1.0
CG B:PHE114 4.1 50.5 1.0
CB B:PHE114 4.2 50.4 1.0
C22 B:957407 4.3 48.3 1.0
O B:PHE114 4.3 51.8 1.0
O B:GLY80 4.4 48.8 1.0
C B:PHE114 4.5 51.5 1.0
CE2 B:TYR77 4.5 39.6 1.0
N B:LYS81 4.6 49.7 1.0
C B:LYS113 4.6 53.2 1.0
N B:PHE114 4.6 52.5 1.0
O19 B:957407 4.8 50.4 1.0
C2 B:957407 4.9 47.3 1.0
F27 B:957407 4.9 42.4 1.0

Fluorine binding site 5 out of 6 in 3nsh

Go back to Fluorine Binding Sites List in 3nsh
Fluorine binding site 5 out of 6 in the Bace-1 in Complex with ELN475957


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Bace-1 in Complex with ELN475957 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F407

b:42.1
occ:1.00
 F27 C:957407 0.0 42.1 1.0
C23 C:957407 1.5 39.4 1.0
C24 C:957407 2.4 40.8 1.0
C22 C:957407 2.5 36.9 1.0
CZ2 C:TRP121 3.2 43.1 1.0
CD1 C:ILE116 3.5 53.7 1.0
O C:HOH487 3.6 58.5 1.0
C25 C:957407 3.7 40.6 1.0
CD1 C:LEU36 3.7 51.9 1.0
C21 C:957407 3.8 38.9 1.0
CH2 C:TRP121 3.8 40.8 1.0
CE2 C:TRP121 4.2 42.0 1.0
C26 C:957407 4.3 36.3 1.0
CG1 C:ILE116 4.4 55.4 1.0
O C:GLN18 4.6 52.7 1.0
O C:PHE114 4.6 49.5 1.0
NE1 C:TRP121 4.7 45.2 1.0
F28 C:957407 4.9 37.2 1.0
C C:GLN18 4.9 52.0 1.0

Fluorine binding site 6 out of 6 in 3nsh

Go back to Fluorine Binding Sites List in 3nsh
Fluorine binding site 6 out of 6 in the Bace-1 in Complex with ELN475957


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Bace-1 in Complex with ELN475957 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F407

b:37.2
occ:1.00
 F28 C:957407 0.0 37.2 1.0
C25 C:957407 1.5 40.6 1.0
C24 C:957407 2.5 40.8 1.0
C26 C:957407 2.5 36.3 1.0
CD1 C:PHE114 3.2 45.8 1.0
O C:HOH518 3.3 49.5 1.0
CA C:GLY80 3.7 48.5 1.0
C23 C:957407 3.7 39.4 1.0
C21 C:957407 3.8 38.9 1.0
N C:GLY80 3.9 50.7 1.0
CA C:PHE114 3.9 47.8 1.0
CE1 C:PHE114 3.9 39.8 1.0
O C:LYS113 4.0 48.0 1.0
O C:HOH504 4.0 57.2 1.0
C C:GLY80 4.0 47.0 1.0
CD2 C:TYR77 4.0 35.6 1.0
O C:GLY80 4.2 45.4 1.0
O C:PHE114 4.2 49.5 1.0
CG C:PHE114 4.2 44.8 1.0
C22 C:957407 4.3 36.9 1.0
CB C:TYR77 4.4 42.6 1.0
CG C:TYR77 4.4 41.7 1.0
CB C:PHE114 4.4 46.1 1.0
O19 C:957407 4.5 38.4 1.0
C C:PHE114 4.6 48.0 1.0
N C:LYS81 4.7 45.5 1.0
CE2 C:TYR77 4.7 37.9 1.0
C C:LYS113 4.8 48.3 1.0
N C:PHE114 4.8 48.2 1.0
F27 C:957407 4.9 42.1 1.0

Reference:

G.D.Probst, S.Bowers, J.M.Sealy, B.Stupi, D.Dressen, B.M.Jagodzinska, J.Aquino, A.Gailunas, A.P.Truong, L.Tso, Y.Z.Xu, R.K.Hom, V.John, J.S.Tung, M.A.Pleiss, J.A.Tucker, A.W.Konradi, H.L.Sham, J.Jagodzinski, G.Toth, E.Brecht, N.Yao, H.Pan, M.Lin, D.R.Artis, L.Ruslim, M.P.Bova, S.Sinha, T.A.Yednock, S.Gauby, W.Zmolek, K.P.Quinn, J.M.Sauer. Design and Synthesis of Hydroxyethylamine (Hea) Bace-1 Inhibitors: Structure-Activity Relationship of the Aryl Region. Bioorg.Med.Chem.Lett. V. 20 6034 2010.
ISSN: ISSN 0960-894X
PubMed: 20822903
DOI: 10.1016/J.BMCL.2010.08.070
Page generated: Sun Dec 13 11:51:55 2020

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