Fluorine in PDB 7myu: Bace-1 in Complex with Compound #22

All present enzymatic activity of Bace-1 in Complex with Compound #22:
3.4.23.46;

The structure of Bace-1 in Complex with Compound #22, PDB code: 7myu was solved by J.Hendle, D.E.Timm, S.L.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.94
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.516, 90.54, 131.082, 90, 90, 90
R / Rfree (%)	18.7 / 22.6

The binding sites of Fluorine atom in the Bace-1 in Complex with Compound #22 (pdb code 7myu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Bace-1 in Complex with Compound #22, PDB code: 7myu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Bace-1 in Complex with Compound #22


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 Compound #22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:20.8 occ:1.00 F1 A:ZR7401 0.0 20.8 1.0 C11 A:ZR7401 1.3 17.6 1.0 C12 A:ZR7401 2.3 16.9 1.0 C10 A:ZR7401 2.4 16.8 1.0 C5 A:ZR7401 2.9 15.8 1.0 C2 A:ZR7401 2.9 15.3 1.0 CZ A:TYR71 3.1 22.5 1.0 OH A:TYR71 3.2 27.9 1.0 C3 A:ZR7401 3.3 15.8 1.0 CE1 A:PHE108 3.3 25.5 1.0 CE1 A:TYR71 3.4 21.3 1.0 CD1 A:PHE108 3.4 20.2 1.0 C13 A:ZR7401 3.6 19.1 1.0 CE2 A:TYR71 3.6 22.3 1.0 C15 A:ZR7401 3.6 14.7 1.0 N1 A:ZR7401 3.8 17.9 1.0 O A:HOH701 4.0 41.8 1.0 C14 A:ZR7401 4.1 17.4 1.0 CD1 A:TYR71 4.1 24.8 1.0 C4 A:ZR7401 4.2 16.4 1.0 CD2 A:TYR71 4.3 21.6 1.0 CD1 A:ILE118 4.3 12.0 1.0 N A:ZR7401 4.3 15.5 1.0 C A:ZR7401 4.4 16.4 1.0 O A:HOH594 4.4 19.2 1.0 CG A:TYR71 4.5 23.0 1.0 CZ A:PHE108 4.6 21.5 1.0 CG A:PHE108 4.7 22.9 1.0 C6 A:ZR7401 4.8 19.6 1.0 CD1 A:TRP76 4.9 24.1 1.0 N3 A:ZR7401 5.0 21.3 1.0

Fluorine binding site 2 out of 4 in the Bace-1 in Complex with Compound #22


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 Compound #22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:26.2 occ:1.00 F A:ZR7401 0.0 26.2 1.0 C8 A:ZR7401 1.3 24.2 1.0 C7 A:ZR7401 2.3 25.4 1.0 C9 A:ZR7401 2.4 23.7 1.0 O A:HOH646 3.1 33.8 1.0 CG A:ARG128 3.2 24.6 0.5 CG A:ARG128 3.2 26.1 0.5 NE A:ARG128 3.2 32.1 0.5 O A:HOH690 3.2 14.7 1.0 CZ A:ARG128 3.4 30.5 0.5 N2 A:ZR7401 3.5 23.5 1.0 NH2 A:ARG128 3.5 24.2 0.5 N3 A:ZR7401 3.6 21.3 1.0 O A:ILE126 3.6 14.9 1.0 CG1 A:VAL69 3.8 26.1 1.0 CD A:ARG128 3.8 28.1 0.5 C6 A:ZR7401 4.0 19.6 1.0 NH1 A:ARG128 4.0 31.5 0.5 CD A:ARG128 4.1 29.9 0.5 CB A:ARG128 4.4 23.5 0.5 CB A:ARG128 4.5 22.5 0.5 O A:HOH596 4.6 35.6 1.0 OD1 A:ASN37 4.6 18.4 1.0 N A:ARG128 4.6 20.6 1.0 C A:ILE126 4.9 17.2 1.0 CG2 A:VAL69 5.0 23.8 1.0

Fluorine binding site 3 out of 4 in the Bace-1 in Complex with Compound #22


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 Compound #22 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:22.6 occ:1.00 F1 B:ZR7401 0.0 22.6 1.0 C11 B:ZR7401 1.3 18.0 1.0 C12 B:ZR7401 2.3 17.7 1.0 C10 B:ZR7401 2.4 17.7 1.0 C5 B:ZR7401 2.9 16.3 1.0 C2 B:ZR7401 2.9 16.0 1.0 OH B:TYR71 3.2 26.9 1.0 CZ B:TYR71 3.2 23.3 1.0 C3 B:ZR7401 3.3 16.2 1.0 CE1 B:PHE108 3.4 20.9 1.0 CD1 B:PHE108 3.4 21.9 1.0 CE1 B:TYR71 3.4 21.0 1.0 C13 B:ZR7401 3.6 21.1 1.0 C15 B:ZR7401 3.6 15.4 1.0 CE2 B:TYR71 3.8 22.6 1.0 N1 B:ZR7401 3.8 18.8 1.0 C14 B:ZR7401 4.1 18.7 1.0 C4 B:ZR7401 4.1 19.1 1.0 O B:HOH627 4.2 36.3 1.0 CD1 B:TYR71 4.2 23.8 1.0 CD1 B:ILE118 4.2 16.6 1.0 N B:ZR7401 4.3 16.1 1.0 O B:HOH689 4.3 19.3 1.0 C B:ZR7401 4.4 16.6 1.0 CD2 B:TYR71 4.5 23.0 1.0 CD1 B:TRP76 4.7 22.0 1.0 CZ B:PHE108 4.7 21.1 1.0 CG B:TYR71 4.7 25.2 1.0 CG B:PHE108 4.7 21.1 1.0 C6 B:ZR7401 4.8 22.0 1.0 N3 B:ZR7401 4.9 24.6 1.0 NE1 B:TRP76 4.9 20.6 1.0

Fluorine binding site 4 out of 4 in the Bace-1 in Complex with Compound #22


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 Compound #22 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:33.4 occ:1.00 F B:ZR7401 0.0 33.4 1.0 C8 B:ZR7401 1.3 26.7 1.0 C9 B:ZR7401 2.3 25.9 1.0 C7 B:ZR7401 2.3 24.3 1.0 NE B:ARG128 3.1 53.6 1.0 CG B:ARG128 3.1 27.7 1.0 O B:HOH557 3.2 28.1 1.0 CZ B:ARG128 3.3 53.2 1.0 O B:HOH672 3.4 18.1 1.0 N2 B:ZR7401 3.5 24.2 1.0 NH2 B:ARG128 3.5 40.5 1.0 N3 B:ZR7401 3.5 24.6 1.0 CD B:ARG128 3.7 35.8 1.0 O B:ILE126 3.8 17.2 1.0 CG1 B:VAL69 3.8 23.9 1.0 C6 B:ZR7401 3.9 22.0 1.0 NH1 B:ARG128 4.0 54.6 1.0 O B:HOH588 4.3 37.1 1.0 CB B:ARG128 4.4 20.9 1.0 OD1 B:ASN37 4.8 16.9 1.0 CG2 B:VAL69 5.0 24.5 1.0 CB B:VAL69 5.0 22.8 1.0

D.L.Mckinzie, L.L.Winneroski, S.J.Green, E.J.Hembre, J.A.Erickson, B.A.Willis, S.A.Monk, C.D.Aluise, T.K.Baker, J.E.Lopez, J.Hendle, J.P.Beck, R.A.Brier, L.N.Boggs, A.R.Borders, P.J.Cocke, P.Garcia-Losada, S.L.Lowe, B.M.Mathes, P.C.May, W.J.Porter, S.L.Stout, D.E.Timm, B.M.Watson, Z.Yang, D.J.Mergott. Discovery and Early Clinical Development of LY3202626, A Low-Dose, Cns-Penetrant Bace Inhibitor. J.Med.Chem. V. 64 8076 2021.
ISSN: ISSN 0022-2623
PubMed: 34081466
DOI: 10.1021/ACS.JMEDCHEM.1C00489