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Fluorine in PDB 2p83: Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1

Enzymatic activity of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1

All present enzymatic activity of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1:
3.4.23.46;

Protein crystallography data

The structure of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1, PDB code: 2p83 was solved by T.E.Benson, D.B.Prince, A.G.Tomasselli, T.L.Emmons, D.J.Paddock, 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 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 81.960, 103.350, 101.010, 90.00, 104.12, 90.00
R / Rfree (%) 20.7 / 24.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1 (pdb code 2p83). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1, PDB code: 2p83:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2p83

Go back to Fluorine Binding Sites List in 2p83
Fluorine binding site 1 out of 6 in the Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:37.8
occ:1.00
 F30 A:MR0801 0.0 37.8 1.0
C30 A:MR0801 1.3 34.7 1.0
C31 A:MR0801 2.4 34.6 1.0
C29 A:MR0801 2.4 35.5 1.0
CZ2 A:TRP115 3.2 34.8 1.0
C10 A:MR0801 3.3 35.4 1.0
C11 A:MR0801 3.4 39.2 1.0
CH2 A:TRP115 3.4 34.0 1.0
C26 A:MR0801 3.7 36.6 1.0
C28 A:MR0801 3.7 35.4 1.0
CD1 A:ILE110 3.8 38.1 1.0
C12 A:MR0801 3.8 38.7 1.0
CD1 A:LEU30 3.8 44.2 1.0
O A:PHE108 4.1 37.3 1.0
C27 A:MR0801 4.2 33.7 1.0
N A:MR0801 4.2 35.8 1.0
CG1 A:ILE110 4.2 38.2 1.0
C13 A:MR0801 4.3 32.0 1.0
O A:HOH973 4.3 39.2 1.0
CE2 A:TRP115 4.4 34.0 1.0
C9 A:MR0801 4.4 38.6 1.0
CZ3 A:TRP115 4.8 33.7 1.0
F26 A:MR0801 4.8 36.5 1.0

Fluorine binding site 2 out of 6 in 2p83

Go back to Fluorine Binding Sites List in 2p83
Fluorine binding site 2 out of 6 in the Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:36.5
occ:1.00
 F26 A:MR0801 0.0 36.5 1.0
C26 A:MR0801 1.3 36.6 1.0
C31 A:MR0801 2.4 34.6 1.0
C27 A:MR0801 2.4 33.7 1.0
CD1 A:PHE108 3.2 36.4 1.0
N A:GLY74 3.3 44.6 1.0
CG A:GLN73 3.3 48.5 1.0
CB A:GLN73 3.5 45.3 1.0
CD2 A:TYR71 3.7 35.8 1.0
C30 A:MR0801 3.7 34.7 1.0
C28 A:MR0801 3.7 35.4 1.0
CA A:GLY74 3.8 41.2 1.0
CA A:PHE108 3.8 37.6 1.0
CE1 A:PHE108 3.9 33.0 1.0
O A:LYS107 3.9 40.9 1.0
C A:GLY74 4.0 40.9 1.0
CB A:TYR71 4.1 36.9 1.0
CG A:TYR71 4.2 37.0 1.0
CG A:PHE108 4.2 36.3 1.0
C A:GLN73 4.2 45.5 1.0
C29 A:MR0801 4.2 35.5 1.0
CB A:PHE108 4.3 35.7 1.0
O A:GLY74 4.3 40.1 1.0
O A:PHE108 4.4 37.3 1.0
CA A:GLN73 4.4 44.7 1.0
CE2 A:TYR71 4.5 34.8 1.0
N A:LYS75 4.5 37.9 1.0
O A:HOH973 4.5 39.2 1.0
C A:PHE108 4.6 38.1 1.0
N A:PHE108 4.7 39.0 1.0
C A:LYS107 4.7 41.7 1.0
CD A:GLN73 4.7 50.7 1.0
F30 A:MR0801 4.8 37.8 1.0
C17 A:MR0801 5.0 33.2 1.0

Fluorine binding site 3 out of 6 in 2p83

Go back to Fluorine Binding Sites List in 2p83
Fluorine binding site 3 out of 6 in the Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F802

b:45.3
occ:1.00
 F30 B:MR0802 0.0 45.3 1.0
C30 B:MR0802 1.3 45.1 1.0
C31 B:MR0802 2.4 44.5 1.0
C29 B:MR0802 2.4 45.4 1.0
CZ2 B:TRP115 3.1 34.0 1.0
CH2 B:TRP115 3.3 33.4 1.0
C11 B:MR0802 3.4 43.9 1.0
C10 B:MR0802 3.6 40.3 1.0
C26 B:MR0802 3.7 44.4 1.0
C28 B:MR0802 3.8 44.0 1.0
CD1 B:ILE110 3.9 47.3 1.0
CD1 B:LEU30 4.0 36.6 1.0
O B:HOH1031 4.0 32.6 1.0
C12 B:MR0802 4.0 42.8 1.0
O B:PHE108 4.1 43.0 1.0
C27 B:MR0802 4.2 43.3 1.0
CG1 B:ILE110 4.3 47.8 1.0
N B:MR0802 4.4 42.2 1.0
CE2 B:TRP115 4.4 32.4 1.0
C9 B:MR0802 4.5 43.0 1.0
CZ3 B:TRP115 4.6 32.4 1.0
F26 B:MR0802 4.8 44.0 1.0
C13 B:MR0802 4.8 40.6 1.0

Fluorine binding site 4 out of 6 in 2p83

Go back to Fluorine Binding Sites List in 2p83
Fluorine binding site 4 out of 6 in the Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F802

b:44.0
occ:1.00
 F26 B:MR0802 0.0 44.0 1.0
C26 B:MR0802 1.3 44.4 1.0
C27 B:MR0802 2.4 43.3 1.0
C31 B:MR0802 2.4 44.5 1.0
N B:GLY74 3.2 52.0 1.0
CD1 B:PHE108 3.3 42.7 1.0
CA B:GLY74 3.5 48.6 1.0
CD2 B:TYR71 3.6 34.4 1.0
C28 B:MR0802 3.7 44.0 1.0
C30 B:MR0802 3.7 45.1 1.0
O B:LYS107 3.9 48.7 1.0
CB B:GLN73 3.9 58.7 1.0
CA B:PHE108 3.9 45.1 1.0
CE1 B:PHE108 4.0 43.4 1.0
C B:GLY74 4.0 46.8 1.0
CB B:TYR71 4.0 40.7 1.0
CG B:TYR71 4.0 37.3 1.0
C29 B:MR0802 4.2 45.4 1.0
CG B:GLN73 4.2 63.6 1.0
CG B:PHE108 4.3 43.5 1.0
O B:GLY74 4.3 46.7 1.0
C B:GLN73 4.3 55.2 1.0
CE2 B:TYR71 4.4 33.0 1.0
CB B:PHE108 4.4 43.5 1.0
O B:HOH1031 4.4 32.6 1.0
O B:PHE108 4.5 43.0 1.0
N B:LYS75 4.6 46.3 1.0
C B:LYS107 4.6 48.6 1.0
CA B:GLN73 4.7 56.5 1.0
O1 B:MR0802 4.7 46.5 1.0
C B:PHE108 4.7 43.9 1.0
N B:PHE108 4.7 47.1 1.0
F30 B:MR0802 4.8 45.3 1.0
C17 B:MR0802 4.9 42.6 1.0
CD1 B:TYR71 5.0 38.0 1.0
C8 B:MR0802 5.0 43.8 1.0

Fluorine binding site 5 out of 6 in 2p83

Go back to Fluorine Binding Sites List in 2p83
Fluorine binding site 5 out of 6 in the Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:49.3
occ:1.00
 F30 C:MR0803 0.0 49.3 1.0
C30 C:MR0803 1.3 42.7 1.0
C31 C:MR0803 2.4 42.1 1.0
C29 C:MR0803 2.4 43.1 1.0
CZ2 C:TRP115 3.0 41.5 1.0
C11 C:MR0803 3.4 44.1 1.0
C10 C:MR0803 3.4 43.0 1.0
CD1 C:LEU30 3.4 45.7 1.0
CH2 C:TRP115 3.6 43.4 1.0
C26 C:MR0803 3.7 43.5 1.0
C28 C:MR0803 3.7 40.8 1.0
CD1 C:ILE110 3.8 41.5 1.0
C12 C:MR0803 3.8 48.3 1.0
CE2 C:TRP115 4.2 43.1 1.0
C27 C:MR0803 4.2 40.2 1.0
N C:MR0803 4.2 43.2 1.0
O C:PHE108 4.4 39.7 1.0
CG1 C:ILE110 4.4 41.6 1.0
C9 C:MR0803 4.4 44.0 1.0
C13 C:MR0803 4.5 41.8 1.0
NE1 C:TRP115 4.7 43.7 1.0
O C:GLN12 4.7 46.0 1.0
F26 C:MR0803 4.8 43.6 1.0
CG C:LEU30 4.9 43.3 1.0
CZ3 C:TRP115 4.9 43.4 1.0

Fluorine binding site 6 out of 6 in 2p83

Go back to Fluorine Binding Sites List in 2p83
Fluorine binding site 6 out of 6 in the Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Potent and Selective Isophthalamide S2 Hydroxyethylamine Inhibitor of BACE1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:43.6
occ:1.00
 F26 C:MR0803 0.0 43.6 1.0
C26 C:MR0803 1.3 43.5 1.0
C31 C:MR0803 2.4 42.1 1.0
C27 C:MR0803 2.4 40.2 1.0
CG C:GLN73 3.2 57.5 1.0
N C:GLY74 3.4 50.7 1.0
CD1 C:PHE108 3.4 38.3 1.0
CB C:GLN73 3.5 54.3 1.0
C28 C:MR0803 3.7 40.8 1.0
C30 C:MR0803 3.7 42.7 1.0
CA C:GLY74 4.0 46.0 1.0
CA C:PHE108 4.0 41.4 1.0
O C:LYS107 4.0 43.2 1.0
CE1 C:PHE108 4.0 38.2 1.0
O C:PHE108 4.1 39.7 1.0
CD2 C:TYR71 4.1 29.0 1.0
C29 C:MR0803 4.2 43.1 1.0
C C:GLY74 4.2 44.2 1.0
C C:GLN73 4.3 52.3 1.0
CB C:TYR71 4.4 34.4 1.0
CG C:PHE108 4.4 39.0 1.0
CG C:TYR71 4.4 31.0 1.0
CA C:GLN73 4.5 52.0 1.0
O C:GLY74 4.5 44.7 1.0
CB C:PHE108 4.5 40.5 1.0
C C:PHE108 4.5 40.4 1.0
CD C:GLN73 4.6 59.6 1.0
O1 C:MR0803 4.8 40.2 1.0
CE2 C:TYR71 4.8 27.3 1.0
F30 C:MR0803 4.8 49.3 1.0
N C:LYS75 4.8 42.3 1.0
C C:LYS107 4.9 42.9 1.0
N C:PHE108 4.9 42.7 1.0
C8 C:MR0803 4.9 39.1 1.0
N C:GLN73 5.0 48.4 1.0
C17 C:MR0803 5.0 38.7 1.0
NE2 C:GLN73 5.0 60.1 1.0

Reference:

S.W.Kortum, T.E.Benson, M.J.Bienkowski, T.L.Emmons, D.B.Prince, D.J.Paddock, A.G.Tomasselli, J.B.Moon, A.Laborde, R.E.Tenbrink. Potent and Selective Isophthalamide S(2) Hydroxyethylamine Inhibitors of BACE1. Bioorg.Med.Chem.Lett. V. 17 3378 2007.
ISSN: ISSN 0960-894X
PubMed: 17434734
DOI: 10.1016/J.BMCL.2007.03.096
Page generated: Wed Jul 31 15:28:49 2024

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