Fluorine in PDB 3zmg: Crystal Structure of Bace-1 in Complex with Chemical Ligand

All present enzymatic activity of Crystal Structure of Bace-1 in Complex with Chemical Ligand:
3.4.23.46;

The structure of Crystal Structure of Bace-1 in Complex with Chemical Ligand, PDB code: 3zmg was solved by D.W.Banner, A.Kuglstatter, J.Benz, M.Stihle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.12 / 1.74
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.519, 102.519, 171.805, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 20.3

The structure of Crystal Structure of Bace-1 in Complex with Chemical Ligand also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Bace-1 in Complex with Chemical Ligand (pdb code 3zmg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Bace-1 in Complex with Chemical Ligand, PDB code: 3zmg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Bace-1 in Complex with Chemical Ligand


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 Bace-1 in Complex with Chemical Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1448 b:21.2 occ:1.00 F18 A:6Z01448 0.0 21.2 1.0 C15 A:6Z01448 1.3 19.5 1.0 C14 A:6Z01448 2.4 18.7 1.0 C16 A:6Z01448 2.4 16.8 1.0 F27 A:6Z01448 2.7 21.6 1.0 C20 A:6Z01448 2.7 17.8 1.0 C5 A:6Z01448 2.8 18.5 1.0 CE2 A:TYR132 3.1 29.1 0.5 CZ A:TYR132 3.3 28.7 0.5 CE1 A:PHE169 3.3 18.2 1.0 C25 A:6Z01448 3.3 20.3 1.0 CD1 A:PHE169 3.6 19.1 1.0 CD2 A:TYR132 3.6 28.2 0.5 C17 A:6Z01448 3.6 16.9 1.0 CE2 A:TYR132 3.6 20.7 0.5 C13 A:6Z01448 3.6 18.2 1.0 OH A:TYR132 3.6 28.2 0.5 CD2 A:TYR132 3.7 21.5 0.5 CE1 A:TYR132 3.9 28.3 0.5 CD1 A:ILE179 4.1 14.0 0.3 C12 A:6Z01448 4.1 17.5 1.0 CG A:TYR132 4.2 28.6 0.5 CZ A:TYR132 4.2 20.1 0.5 N28 A:6Z01448 4.2 18.4 1.0 F26 A:6Z01448 4.2 20.9 1.0 CD1 A:TYR132 4.3 28.5 0.5 O A:HOH2184 4.3 41.9 1.0 CG A:TYR132 4.4 22.4 0.5 C60 A:6Z01448 4.4 21.1 1.0 CD1 A:ILE179 4.5 17.1 0.7 CZ A:PHE169 4.5 18.9 1.0 O A:HOH2135 4.7 15.2 0.5 OH A:TYR132 4.7 19.0 0.5 CE1 A:TYR132 4.8 20.5 0.5 CD1 A:TYR132 4.9 21.7 0.5 CG A:PHE169 4.9 18.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Bace-1 in Complex with Chemical Ligand


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 Bace-1 in Complex with Chemical Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1448 b:20.9 occ:1.00 F26 A:6Z01448 0.0 20.9 1.0 C25 A:6Z01448 1.4 20.3 1.0 F27 A:6Z01448 2.3 21.6 1.0 C60 A:6Z01448 2.4 21.1 1.0 C5 A:6Z01448 2.4 18.5 1.0 O22 A:6Z01448 2.8 20.3 1.0 C20 A:6Z01448 2.9 17.8 1.0 N28 A:6Z01448 2.9 18.4 1.0 C23 A:6Z01448 3.0 18.4 1.0 CE1 A:TYR132 3.4 20.5 0.5 CD1 A:TYR132 3.4 21.7 0.5 CD1 A:TYR132 3.7 28.5 0.5 C16 A:6Z01448 3.8 16.8 1.0 O A:HOH2137 3.8 28.5 0.5 CE1 A:TYR132 3.9 28.3 0.5 O A:HOH2066 3.9 38.8 1.0 CZ A:TYR132 4.1 20.1 0.5 CG A:TYR132 4.1 22.4 0.5 N24 A:6Z01448 4.1 17.9 1.0 O A:HOH2065 4.2 31.8 1.0 F18 A:6Z01448 4.2 21.2 1.0 C15 A:6Z01448 4.5 19.5 1.0 CG A:TYR132 4.5 28.6 0.5 C17 A:6Z01448 4.6 16.9 1.0 CE2 A:TYR132 4.6 20.7 0.5 CD2 A:TYR132 4.7 21.5 0.5 OH A:TYR132 4.7 19.0 0.5 CZ A:TYR132 4.7 28.7 0.5 O A:HOH2316 4.8 29.6 0.5 CB A:TYR132 4.9 25.0 0.5 O A:HOH2136 5.0 31.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Bace-1 in Complex with Chemical Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Bace-1 in Complex with Chemical Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1448 b:21.6 occ:1.00 F27 A:6Z01448 0.0 21.6 1.0 C25 A:6Z01448 1.4 20.3 1.0 F26 A:6Z01448 2.3 20.9 1.0 C60 A:6Z01448 2.4 21.1 1.0 C5 A:6Z01448 2.4 18.5 1.0 F18 A:6Z01448 2.7 21.2 1.0 C16 A:6Z01448 2.8 16.8 1.0 C15 A:6Z01448 3.0 19.5 1.0 C20 A:6Z01448 3.1 17.8 1.0 CD1 A:TYR132 3.5 28.5 0.5 O A:HOH2138 3.5 38.6 0.5 CG A:TYR132 3.5 22.4 0.5 CG A:TYR132 3.5 28.6 0.5 CD1 A:TYR132 3.6 21.7 0.5 O22 A:6Z01448 3.6 20.3 1.0 N28 A:6Z01448 3.7 18.4 1.0 CD2 A:TYR132 3.7 21.5 0.5 O A:HOH2137 3.8 28.5 0.5 CE1 A:TYR132 3.8 28.3 0.5 CD2 A:TYR132 3.9 28.2 0.5 C17 A:6Z01448 3.9 16.9 1.0 CB A:TYR132 3.9 25.0 0.5 CB A:TYR132 4.0 28.7 0.5 C23 A:6Z01448 4.0 18.4 1.0 CE1 A:TYR132 4.0 20.5 0.5 C14 A:6Z01448 4.1 18.7 1.0 CZ A:TYR132 4.1 28.7 0.5 CE2 A:TYR132 4.1 20.7 0.5 CE2 A:TYR132 4.2 29.1 0.5 CZ A:TYR132 4.3 20.1 0.5 O A:HOH2184 4.4 41.9 1.0 O A:HOH2100 4.8 26.4 0.5 C12 A:6Z01448 4.8 17.5 1.0 C13 A:6Z01448 4.9 18.2 1.0

H.Hilpert, W.Guba, T.J.Woltering, W.Wostl, E.Pinard, H.Mauser, A.V.Mayweg, M.Rogers-Evans, R.Humm, D.Krummenacher, T.Muser, C.Schnider, H.Jacobsen, L.Ozmen, A.Bergadano, D.W.Banner, R.Hochstrasser, A.Kuglstatter, P.David-Pierson, H.Fischer, A.Polara, R.Narquizian. Beta-Secretase (BACE1) Inhibitors with High in Vivo Efficacy Suitable For Clinical Evaluation in Alzheimer'S Disease. J.Med.Chem. V. 56 3980 2013.
ISSN: ISSN 0022-2623
PubMed: 23590342
DOI: 10.1021/JM400225M