Fluorine in PDB 7myr: Bace-1 in Complex with Compound #18

All present enzymatic activity of Bace-1 in Complex with Compound #18:
3.4.23.46;

The structure of Bace-1 in Complex with Compound #18, PDB code: 7myr 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 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.483, 89.739, 131.7, 90, 90, 90
R / Rfree (%)	17 / 19.6

The binding sites of Fluorine atom in the Bace-1 in Complex with Compound #18 (pdb code 7myr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Bace-1 in Complex with Compound #18, PDB code: 7myr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Bace-1 in Complex with Compound #18


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 #18 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:25.7 occ:1.00 F A:ZRD401 0.0 25.7 1.0 C A:ZRD401 1.3 22.5 1.0 C1 A:ZRD401 2.3 22.7 1.0 C12 A:ZRD401 2.4 17.6 1.0 O A:HOH649 3.0 25.4 1.0 CG A:ARG128 3.2 19.5 1.0 O A:HOH695 3.3 15.2 1.0 NE A:ARG128 3.3 43.4 1.0 CZ A:ARG128 3.3 45.9 1.0 NH2 A:ARG128 3.5 30.6 1.0 N A:ZRD401 3.6 20.2 1.0 N5 A:ZRD401 3.6 16.8 1.0 O A:ILE126 3.6 10.9 1.0 NH1 A:ARG128 3.9 49.8 1.0 CD A:ARG128 3.9 28.7 1.0 CG1 A:VAL69 4.0 18.6 1.0 C2 A:ZRD401 4.0 17.8 1.0 O A:HOH656 4.0 40.9 1.0 O A:HOH587 4.2 32.8 1.0 CB A:ARG128 4.4 15.6 1.0 OD1 A:ASN37 4.6 10.7 1.0 N A:ARG128 4.8 10.4 1.0 C A:ILE126 4.8 11.3 1.0

Fluorine binding site 2 out of 2 in the Bace-1 in Complex with Compound #18


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 #18 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:25.1 occ:1.00 F B:ZRD401 0.0 25.1 1.0 C B:ZRD401 1.3 21.1 1.0 C1 B:ZRD401 2.3 16.7 1.0 C12 B:ZRD401 2.3 20.9 1.0 NE B:ARG128 3.0 37.5 1.0 O B:HOH563 3.1 23.7 1.0 CG B:ARG128 3.1 17.9 1.0 CZ B:ARG128 3.2 40.0 1.0 NH2 B:ARG128 3.4 28.2 1.0 O B:HOH713 3.4 13.0 1.0 N5 B:ZRD401 3.5 17.9 1.0 N B:ZRD401 3.6 15.3 1.0 CD B:ARG128 3.7 25.1 1.0 O B:ILE126 3.8 11.2 1.0 CG1 B:VAL69 3.9 12.6 1.0 NH1 B:ARG128 4.0 43.3 1.0 C2 B:ZRD401 4.0 15.8 1.0 O B:HOH674 4.1 30.4 1.0 O B:HOH508 4.2 30.7 1.0 CB B:ARG128 4.5 15.1 1.0 OD1 B:ASN37 4.8 10.9 1.0 N B:ARG128 5.0 11.3 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