Fluorine in PDB 4wy1: Crystal Structure of Human Bace-1 Bound to Compound 24B

All present enzymatic activity of Crystal Structure of Human Bace-1 Bound to Compound 24B:
3.4.23.46;

The structure of Crystal Structure of Human Bace-1 Bound to Compound 24B, PDB code: 4wy1 was solved by F.F.Vajdos, K.Parris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.43 / 1.98
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	74.856, 103.719, 100.579, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 22

The binding sites of Fluorine atom in the Crystal Structure of Human Bace-1 Bound to Compound 24B (pdb code 4wy1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Bace-1 Bound to Compound 24B, PDB code: 4wy1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Bace-1 Bound to Compound 24B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Bace-1 Bound to Compound 24B within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:27.1 occ:1.00 F1 A:3VO4000 0.0 27.1 1.0 C7 A:3VO4000 1.3 23.9 1.0 C12 A:3VO4000 2.3 22.3 1.0 C4 A:3VO4000 2.5 23.5 1.0 CZ A:TYR71 3.0 37.6 1.0 C8 A:3VO4000 3.0 21.7 1.0 C3 A:3VO4000 3.1 19.6 1.0 OH A:TYR71 3.1 37.7 1.0 C9 A:3VO4000 3.2 21.6 1.0 CD1 A:PHE108 3.2 32.0 1.0 CE2 A:TYR71 3.3 32.0 1.0 CE1 A:TYR71 3.4 28.0 1.0 CE1 A:PHE108 3.4 31.8 1.0 C13 A:3VO4000 3.6 25.2 1.0 C5 A:3VO4000 3.7 24.6 1.0 C10 A:3VO4000 4.0 21.4 1.0 CD2 A:TYR71 4.0 30.6 1.0 CD1 A:TYR71 4.0 29.1 1.0 O1 A:3VO4000 4.1 24.3 1.0 C6 A:3VO4000 4.1 24.1 1.0 C1 A:3VO4000 4.2 25.0 1.0 C2 A:3VO4000 4.3 22.4 1.0 O A:HOH4417 4.3 66.7 1.0 CG A:TYR71 4.4 29.1 1.0 N1 A:3VO4000 4.5 18.4 1.0 CG A:PHE108 4.5 30.2 1.0 F2 A:3VO4000 4.6 27.5 1.0 CZ A:PHE108 4.7 29.9 1.0 CD1 A:TRP76 5.0 31.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Bace-1 Bound to Compound 24B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Bace-1 Bound to Compound 24B within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:27.5 occ:1.00 F2 A:3VO4000 0.0 27.5 1.0 C13 A:3VO4000 1.3 25.2 1.0 C6 A:3VO4000 2.4 24.1 1.0 C12 A:3VO4000 2.4 22.3 1.0 CZ2 A:TRP115 3.2 26.3 1.0 O A:HOH4316 3.4 35.9 1.0 CD1 A:ILE110 3.4 36.7 1.0 CH2 A:TRP115 3.5 25.7 1.0 C7 A:3VO4000 3.6 23.9 1.0 C5 A:3VO4000 3.6 24.6 1.0 O A:PHE108 3.9 34.4 1.0 CG1 A:ILE110 4.1 37.4 1.0 C4 A:3VO4000 4.2 23.5 1.0 CE2 A:TRP115 4.4 26.5 1.0 CD2 A:LEU30 4.5 29.7 1.0 O A:HOH4399 4.5 47.0 1.0 F1 A:3VO4000 4.6 27.1 1.0 O A:HOH4417 4.8 66.7 1.0 CZ3 A:TRP115 4.9 25.2 1.0 O A:HOH4264 4.9 37.9 1.0

C.R.Butler, M.A.Brodney, E.M.Beck, G.Barreiro, C.E.Nolan, F.Pan, F.F.Vajdos, K.Parris, A.H.Varghese, C.J.Helal, R.Lira, S.D.Doran, D.Riddell, L.M.Buzon, J.K.Dutra, L.A.Martinez-Alsina, K.Ogilvie, J.C.Murray, J.M.Young, K.Atchison, A.Robshaw, C.Gonzales, J.Wang, Y.Zhang, B.T.O'neill. Discovery of A Series of Efficient, Centrally Efficacious BACE1 Inhibitors Through Structure-Based Drug Design. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25695670
DOI: 10.1021/JM501833T