Fluorine in PDB 3n4l: Bace-1 in Complex with ELN380842

All present enzymatic activity of Bace-1 in Complex with ELN380842:
3.4.23.46;

The structure of Bace-1 in Complex with ELN380842, PDB code: 3n4l was solved by N.H.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.00 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	83.047, 105.582, 101.575, 90.00, 104.63, 90.00
R / Rfree (%)	22.3 / 28.3

The binding sites of Fluorine atom in the Bace-1 in Complex with ELN380842 (pdb code 3n4l). 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 ELN380842, PDB code: 3n4l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Bace-1 in Complex with ELN380842


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 ELN380842 within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:64.0 occ:1.00 F33 A:842407 0.0 64.0 1.0 C29 A:842407 1.3 61.9 1.0 C30 A:842407 2.3 61.2 1.0 C28 A:842407 2.4 60.4 1.0 O A:HOH415 3.5 51.8 1.0 C31 A:842407 3.6 60.3 1.0 C27 A:842407 3.6 59.2 1.0 CZ2 A:TRP121 3.7 56.4 1.0 CD1 A:LEU36 3.7 48.2 1.0 CD1 A:ILE116 4.0 65.3 1.0 C32 A:842407 4.1 60.1 1.0 CH2 A:TRP121 4.3 55.8 1.0 O A:GLN18 4.4 62.5 1.0 F34 A:842407 4.6 61.5 1.0 CE2 A:TRP121 4.6 55.1 1.0 C A:GLN18 4.8 62.8 1.0 O A:GLY236 4.9 52.9 1.0 C26 A:842407 4.9 56.0 1.0 NE1 A:TRP121 4.9 52.6 1.0

Fluorine binding site 2 out of 6 in the Bace-1 in Complex with ELN380842


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 ELN380842 within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:61.5 occ:1.00 F34 A:842407 0.0 61.5 1.0 C31 A:842407 1.3 60.3 1.0 C30 A:842407 2.3 61.2 1.0 C32 A:842407 2.3 60.1 1.0 CD1 A:PHE114 3.1 64.6 1.0 CE1 A:PHE114 3.5 63.4 1.0 C29 A:842407 3.5 61.9 1.0 C27 A:842407 3.6 59.2 1.0 CA A:GLY80 4.0 62.1 1.0 C28 A:842407 4.1 60.4 1.0 CA A:PHE114 4.1 67.2 1.0 CB A:TYR77 4.1 59.7 1.0 N A:GLY80 4.2 63.5 1.0 CG A:PHE114 4.3 66.3 1.0 CG A:TYR77 4.3 58.6 1.0 CD2 A:TYR77 4.3 56.9 1.0 O A:LYS113 4.3 67.9 1.0 C A:GLY80 4.3 61.6 1.0 O A:PHE114 4.4 67.2 1.0 O A:GLY80 4.4 60.9 1.0 F33 A:842407 4.6 64.0 1.0 CB A:PHE114 4.6 66.9 1.0 O25 A:842407 4.7 57.7 1.0 C A:PHE114 4.7 67.1 1.0 CZ A:PHE114 4.9 63.8 1.0 C26 A:842407 4.9 56.0 1.0 C2 A:842407 5.0 54.7 1.0

Fluorine binding site 3 out of 6 in the Bace-1 in Complex with ELN380842


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 ELN380842 within 5.0Å range: probe atom residue distance (Å) B Occ B:F407 b:63.8 occ:1.00 F33 B:842407 0.0 63.8 1.0 C29 B:842407 1.3 63.7 1.0 C30 B:842407 2.4 63.3 1.0 C28 B:842407 2.4 62.7 1.0 CD1 B:PHE114 2.9 65.3 1.0 CE1 B:PHE114 3.5 64.7 1.0 C31 B:842407 3.6 63.6 1.0 C27 B:842407 3.7 60.6 1.0 CD2 B:TYR77 3.7 59.5 1.0 CA B:GLY80 3.9 61.8 1.0 CB B:TYR77 3.9 60.1 1.0 CG B:TYR77 4.0 60.0 1.0 CA B:PHE114 4.0 66.8 1.0 CG B:PHE114 4.1 66.2 1.0 N B:GLY80 4.1 63.0 1.0 C32 B:842407 4.1 62.8 1.0 O B:LYS113 4.3 67.4 1.0 O25 B:842407 4.3 57.5 1.0 C B:GLY80 4.3 61.2 1.0 CB B:PHE114 4.4 66.6 1.0 O B:PHE114 4.4 67.0 1.0 CE2 B:TYR77 4.5 58.5 1.0 C B:PHE114 4.7 66.6 1.0 F34 B:842407 4.7 65.9 1.0 O B:GLY80 4.7 61.2 1.0 CZ B:PHE114 4.8 64.9 1.0 C2 B:842407 4.8 54.5 1.0 N B:LYS81 4.9 60.0 1.0 C26 B:842407 4.9 56.5 1.0 CD1 B:TYR77 5.0 58.2 1.0 N B:PHE114 5.0 67.5 1.0

Fluorine binding site 4 out of 6 in the Bace-1 in Complex with ELN380842


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 ELN380842 within 5.0Å range: probe atom residue distance (Å) B Occ B:F407 b:65.9 occ:1.00 F34 B:842407 0.0 65.9 1.0 C31 B:842407 1.3 63.6 1.0 C30 B:842407 2.3 63.3 1.0 C32 B:842407 2.4 62.8 1.0 CZ2 B:TRP121 3.3 58.9 1.0 CD1 B:LEU36 3.5 49.8 1.0 C29 B:842407 3.6 63.7 1.0 C27 B:842407 3.7 60.6 1.0 CH2 B:TRP121 3.9 58.9 1.0 C28 B:842407 4.1 62.7 1.0 CD1 B:ILE116 4.2 66.2 1.0 CE2 B:TRP121 4.3 57.5 1.0 O B:GLN18 4.5 64.4 1.0 NE1 B:TRP121 4.6 57.4 1.0 F33 B:842407 4.7 63.8 1.0 C B:GLN18 4.8 64.1 1.0 CG B:LEU36 4.9 49.6 1.0 O B:GLY236 4.9 52.1 1.0 C26 B:842407 4.9 56.5 1.0

Fluorine binding site 5 out of 6 in the Bace-1 in Complex with ELN380842


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 ELN380842 within 5.0Å range: probe atom residue distance (Å) B Occ C:F407 b:65.3 occ:1.00 F33 C:842407 0.0 65.3 1.0 C29 C:842407 1.3 63.5 1.0 C30 C:842407 2.3 62.5 1.0 C28 C:842407 2.4 61.7 1.0 CD1 C:PHE114 3.1 64.3 1.0 C31 C:842407 3.6 63.5 1.0 CE1 C:PHE114 3.6 63.4 1.0 C27 C:842407 3.7 59.1 1.0 CD2 C:TYR77 3.8 58.4 1.0 CB C:TYR77 3.9 59.0 1.0 CG C:TYR77 3.9 58.3 1.0 C32 C:842407 4.1 60.8 1.0 CA C:PHE114 4.2 65.5 1.0 N C:GLY80 4.2 62.6 1.0 CG C:PHE114 4.2 64.3 1.0 CA C:GLY80 4.2 61.4 1.0 O C:PHE114 4.3 66.2 1.0 O C:GLY80 4.3 60.5 1.0 C C:GLY80 4.3 60.9 1.0 O25 C:842407 4.4 56.1 1.0 O C:LYS113 4.5 66.0 1.0 CB C:PHE114 4.6 65.2 1.0 CE2 C:TYR77 4.6 57.5 1.0 F34 C:842407 4.6 66.9 1.0 C C:PHE114 4.7 65.6 1.0 CD1 C:TYR77 4.9 56.2 1.0 CZ C:PHE114 4.9 63.1 1.0 C26 C:842407 5.0 55.4 1.0

Fluorine binding site 6 out of 6 in the Bace-1 in Complex with ELN380842


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 ELN380842 within 5.0Å range: probe atom residue distance (Å) B Occ C:F407 b:66.9 occ:1.00 F34 C:842407 0.0 66.9 1.0 C31 C:842407 1.3 63.5 1.0 C30 C:842407 2.3 62.5 1.0 C32 C:842407 2.4 60.8 1.0 CD1 C:LEU36 3.3 49.0 1.0 CZ2 C:TRP121 3.3 55.6 1.0 C29 C:842407 3.6 63.5 1.0 C27 C:842407 3.7 59.1 1.0 CH2 C:TRP121 3.9 54.9 1.0 CD1 C:ILE116 3.9 68.7 1.0 C28 C:842407 4.1 61.7 1.0 CE2 C:TRP121 4.3 55.0 1.0 O C:GLN18 4.6 62.3 1.0 F33 C:842407 4.6 65.3 1.0 CG1 C:ILE116 4.7 69.2 1.0 NE1 C:TRP121 4.7 55.1 1.0 CG C:LEU36 4.8 50.6 1.0 C C:GLN18 5.0 62.6 1.0 C26 C:842407 5.0 55.4 1.0

A.P.Truong, G.D.Probst, J.Aquino, L.Fang, L.Brogley, J.M.Sealy, R.K.Hom, J.A.Tucker, V.John, J.S.Tung, M.A.Pleiss, A.W.Konradi, H.L.Sham, M.S.Dappen, G.Toth, N.Yao, E.Brecht, H.Pan, D.R.Artis, L.Ruslim, M.P.Bova, S.Sinha, T.A.Yednock, W.Zmolek, K.P.Quinn, J.M.Sauer. Improving the Permeability of the Hydroxyethylamine Bace-1 Inhibitors: Structure-Activity Relationship of P2' Substituents. Bioorg.Med.Chem.Lett. V. 20 4789 2010.
ISSN: ISSN 0960-894X
PubMed: 20634069
DOI: 10.1016/J.BMCL.2010.06.112