Fluorine in PDB 3h0b: Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class

All present enzymatic activity of Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class:
3.4.23.46;

The structure of Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class, PDB code: 3h0b was solved by T.J.Allison, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.25 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	221.178, 107.440, 65.084, 90.00, 99.47, 90.00
R / Rfree (%)	22 / 25.1

The binding sites of Fluorine atom in the Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class (pdb code 3h0b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class, PDB code: 3h0b:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class within 5.0Å range: probe atom residue distance (Å) B Occ A:F449 b:39.1 occ:1.00 F A:B35449 0.0 39.1 1.0 C A:B35449 1.3 38.7 1.0 C5 A:B35449 2.4 38.7 1.0 C1 A:B35449 2.4 38.4 1.0 O A:B35449 2.6 38.1 1.0 NE1 A:TRP76 3.3 62.4 1.0 CE1 A:PHE108 3.5 70.0 1.0 CG1 A:VAL69 3.5 67.0 1.0 CB A:TYR71 3.6 75.2 1.0 C2 A:B35449 3.6 38.4 1.0 CD1 A:TRP76 3.6 63.5 1.0 C4 A:B35449 3.6 38.8 1.0 CD1 A:TYR71 3.6 77.7 1.0 CG A:TYR71 3.8 76.5 1.0 C6 A:B35449 4.1 38.0 1.0 C3 A:B35449 4.1 38.5 1.0 CZ A:PHE108 4.3 69.8 1.0 CD1 A:PHE108 4.3 70.2 1.0 CE1 A:TYR71 4.5 78.5 1.0 CA A:TYR71 4.6 75.0 1.0 CE2 A:TRP76 4.6 62.1 1.0 CB A:VAL69 4.6 67.5 1.0 CD2 A:TYR71 4.8 77.6 1.0 C7 A:B35449 4.9 39.7 1.0 O A:PRO70 5.0 71.9 1.0 CG A:TRP76 5.0 64.7 1.0

Fluorine binding site 2 out of 3 in the Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class within 5.0Å range: probe atom residue distance (Å) B Occ B:F449 b:42.5 occ:1.00 F B:B35449 0.0 42.5 1.0 C B:B35449 1.3 42.3 1.0 C5 B:B35449 2.3 42.1 1.0 C1 B:B35449 2.4 42.4 1.0 O B:B35449 2.6 42.5 1.0 NE1 B:TRP76 3.1 62.5 1.0 CD1 B:TRP76 3.5 63.3 1.0 CG1 B:VAL69 3.5 67.1 1.0 C4 B:B35449 3.6 42.2 1.0 C2 B:B35449 3.6 42.1 1.0 CE1 B:PHE108 3.7 69.9 1.0 CB B:TYR71 3.7 75.1 1.0 CG B:TYR71 3.8 76.4 1.0 C6 B:B35449 4.1 42.7 1.0 C3 B:B35449 4.1 42.0 1.0 CD2 B:TYR71 4.1 77.6 1.0 CE2 B:TRP76 4.4 62.1 1.0 CZ B:PHE108 4.4 69.7 1.0 CB B:VAL69 4.5 67.5 1.0 CD1 B:PHE108 4.5 70.2 1.0 CD1 B:TYR71 4.5 77.5 1.0 CG B:TRP76 4.8 64.7 1.0 C7 B:B35449 4.9 42.3 1.0 CE2 B:TYR71 4.9 78.6 1.0 CA B:TYR71 4.9 74.9 1.0 O B:VAL69 4.9 68.3 1.0

Fluorine binding site 3 out of 3 in the Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class within 5.0Å range: probe atom residue distance (Å) B Occ C:F449 b:73.4 occ:1.00 F C:B35449 0.0 73.4 1.0 C C:B35449 1.3 73.2 1.0 C5 C:B35449 2.3 73.1 1.0 C1 C:B35449 2.4 73.3 1.0 O C:B35449 2.6 73.3 1.0 NE1 C:TRP76 2.7 63.2 1.0 CD1 C:TRP76 3.2 64.2 1.0 CE1 C:PHE108 3.4 71.1 1.0 C2 C:B35449 3.6 73.3 1.0 C4 C:B35449 3.6 73.0 1.0 CG1 C:VAL69 3.7 67.8 1.0 CZ C:PHE108 3.9 70.9 1.0 C6 C:B35449 4.0 73.3 1.0 CE2 C:TRP76 4.0 62.9 1.0 C3 C:B35449 4.1 73.2 1.0 CB C:TYR71 4.3 75.6 1.0 CG C:TYR71 4.3 77.0 1.0 CD1 C:TYR71 4.4 78.1 1.0 CD1 C:PHE108 4.4 71.2 1.0 CB C:VAL69 4.5 68.1 1.0 CG C:TRP76 4.6 65.5 1.0 CZ2 C:TRP76 4.7 62.3 1.0 C7 C:B35449 4.9 72.3 1.0 CD2 C:TRP76 4.9 63.5 1.0 CD2 C:TYR71 5.0 78.2 1.0 CE1 C:TYR71 5.0 79.1 1.0

S.J.Stachel, C.A.Coburn, D.Rush, K.L.Jones, H.Zhu, H.Rajapakse, S.L.Graham, A.Simon, M.Katharine Holloway, T.J.Allison, S.K.Munshi, A.S.Espeseth, P.Zuck, D.Colussi, A.Wolfe, B.L.Pietrak, M.T.Lai, J.P.Vacca. Discovery of Aminoheterocycles As A Novel Beta-Secretase Inhibitor Class: pH Dependence on Binding Activity Part 1. Bioorg.Med.Chem.Lett. V. 19 2977 2009.
ISSN: ISSN 0960-894X
PubMed: 19409780
DOI: 10.1016/J.BMCL.2009.04.033