Fluorine in PDB 3zlq: BACE2 Xaperone Complex

All present enzymatic activity of BACE2 Xaperone Complex:
3.4.23.45;

The structure of BACE2 Xaperone Complex, PDB code: 3zlq was solved by A.Kuglstatter, M.Stihle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.26 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.780, 210.983, 53.303, 90.00, 105.07, 90.00
R / Rfree (%)	23.825 / 29.601

The binding sites of Fluorine atom in the BACE2 Xaperone Complex (pdb code 3zlq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the BACE2 Xaperone Complex, PDB code: 3zlq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the BACE2 Xaperone Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BACE2 Xaperone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F1398 b:30.6 occ:1.00 F13 A:6T91398 0.0 30.6 1.0 C12 A:6T91398 1.4 26.1 1.0 C11 A:6T91398 2.4 26.0 1.0 C7 A:6T91398 2.4 25.9 1.0 F27 A:6T91398 2.5 27.6 1.0 C15 A:6T91398 2.8 24.9 1.0 C6 A:6T91398 2.9 25.1 1.0 C2 A:6T91398 3.2 25.3 1.0 CE1 A:PHE124 3.5 18.8 1.0 CE1 A:TYR87 3.6 35.2 1.0 C8 A:6T91398 3.6 26.0 1.0 C10 A:6T91398 3.6 26.8 1.0 CD1 A:TYR87 3.6 33.6 1.0 CD1 A:PHE124 4.0 18.9 1.0 CZ A:TYR87 4.0 36.5 1.0 F26 A:6T91398 4.1 27.5 1.0 C9 A:6T91398 4.1 26.8 1.0 CG A:TYR87 4.1 32.6 1.0 N5 A:6T91398 4.3 21.5 1.0 C1 A:6T91398 4.4 23.7 1.0 CE2 A:TYR87 4.4 39.6 1.0 CD2 A:TYR87 4.5 37.0 1.0 CZ A:PHE124 4.6 18.5 1.0 OH A:TYR87 4.6 43.7 1.0 CD1 A:TRP92 4.8 22.2 1.0 NE1 A:TRP92 4.8 22.6 1.0 CB A:TYR87 4.9 29.9 1.0

Fluorine binding site 2 out of 6 in the BACE2 Xaperone Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BACE2 Xaperone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F1398 b:27.5 occ:1.00 F26 A:6T91398 0.0 27.5 1.0 C2 A:6T91398 1.4 25.3 1.0 C6 A:6T91398 2.3 25.1 1.0 F27 A:6T91398 2.3 27.6 1.0 C1 A:6T91398 2.5 23.7 1.0 C15 A:6T91398 2.6 24.9 1.0 N5 A:6T91398 2.8 21.5 1.0 O3 A:6T91398 3.0 21.5 1.0 C4 A:6T91398 3.1 21.0 1.0 C7 A:6T91398 3.6 25.9 1.0 F13 A:6T91398 4.1 30.6 1.0 O A:HOH2006 4.1 32.2 1.0 N14 A:6T91398 4.2 19.1 1.0 C12 A:6T91398 4.3 26.1 1.0 C8 A:6T91398 4.5 26.0 1.0 CB A:TYR87 4.6 29.9 1.0 CB A:SER51 4.7 19.1 1.0 O A:GLY50 4.9 20.1 1.0 OD2 A:ASP48 4.9 17.9 1.0

Fluorine binding site 3 out of 6 in the BACE2 Xaperone Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BACE2 Xaperone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F1398 b:27.6 occ:1.00 F27 A:6T91398 0.0 27.6 1.0 C2 A:6T91398 1.4 25.3 1.0 C1 A:6T91398 2.3 23.7 1.0 F26 A:6T91398 2.3 27.5 1.0 C6 A:6T91398 2.4 25.1 1.0 F13 A:6T91398 2.5 30.6 1.0 C7 A:6T91398 2.7 25.9 1.0 C12 A:6T91398 2.8 26.1 1.0 C15 A:6T91398 3.1 24.9 1.0 CB A:TYR87 3.4 29.9 1.0 CG A:TYR87 3.4 32.6 1.0 CD1 A:TYR87 3.6 33.6 1.0 O3 A:6T91398 3.6 21.5 1.0 N5 A:6T91398 3.7 21.5 1.0 C8 A:6T91398 3.8 26.0 1.0 C11 A:6T91398 3.9 26.0 1.0 CD2 A:TYR87 4.0 37.0 1.0 C4 A:6T91398 4.1 21.0 1.0 CE1 A:TYR87 4.4 35.2 1.0 CE2 A:TYR87 4.7 39.6 1.0 C9 A:6T91398 4.7 26.8 1.0 C10 A:6T91398 4.7 26.8 1.0 CZ A:TYR87 4.8 36.5 1.0 CA A:TYR87 4.8 27.5 1.0 NE2 A:GLN89 5.0 47.1 1.0

Fluorine binding site 4 out of 6 in the BACE2 Xaperone Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of BACE2 Xaperone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F1398 b:33.1 occ:1.00 F13 B:6T91398 0.0 33.1 1.0 C12 B:6T91398 1.4 30.0 1.0 F27 B:6T91398 2.3 31.1 1.0 C7 B:6T91398 2.4 26.6 1.0 C11 B:6T91398 2.4 31.6 1.0 C15 B:6T91398 2.7 24.3 1.0 C6 B:6T91398 2.8 29.1 1.0 C2 B:6T91398 3.1 27.2 1.0 C8 B:6T91398 3.6 24.3 1.0 C10 B:6T91398 3.6 27.6 1.0 CE2 B:TYR87 3.6 43.1 1.0 CE1 B:PHE124 3.7 28.3 1.0 CD2 B:TYR87 3.7 40.4 1.0 F26 B:6T91398 3.9 29.9 1.0 CZ B:TYR87 3.9 44.0 1.0 C9 B:6T91398 4.1 26.8 1.0 CG B:TYR87 4.1 39.2 1.0 C1 B:6T91398 4.2 26.1 1.0 CD1 B:PHE124 4.2 29.2 1.0 N5 B:6T91398 4.3 26.8 1.0 CE1 B:TYR87 4.3 43.0 1.0 CD1 B:TYR87 4.4 41.4 1.0 OH B:TYR87 4.6 46.3 1.0 CD1 B:ILE134 4.7 15.1 0.5 CZ B:PHE124 4.7 27.1 1.0 CD1 B:ILE134 4.8 15.5 0.5 CD1 B:TRP92 4.9 24.0 1.0 CB B:TYR87 4.9 37.5 1.0

Fluorine binding site 5 out of 6 in the BACE2 Xaperone Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of BACE2 Xaperone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F1398 b:29.9 occ:1.00 F26 B:6T91398 0.0 29.9 1.0 C2 B:6T91398 1.4 27.2 1.0 F27 B:6T91398 2.2 31.1 1.0 C6 B:6T91398 2.3 29.1 1.0 C1 B:6T91398 2.5 26.1 1.0 C15 B:6T91398 2.6 24.3 1.0 N5 B:6T91398 2.9 26.8 1.0 O3 B:6T91398 2.9 26.9 1.0 C4 B:6T91398 3.1 24.6 1.0 C7 B:6T91398 3.6 26.6 1.0 F13 B:6T91398 3.9 33.1 1.0 N14 B:6T91398 4.2 24.5 1.0 C12 B:6T91398 4.2 30.0 1.0 C8 B:6T91398 4.6 24.3 1.0 CB B:TYR87 4.6 37.5 1.0 O B:GLY50 4.7 19.3 1.0 CB B:SER51 4.9 21.8 1.0

Fluorine binding site 6 out of 6 in the BACE2 Xaperone Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of BACE2 Xaperone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F1398 b:31.1 occ:1.00 F27 B:6T91398 0.0 31.1 1.0 C2 B:6T91398 1.4 27.2 1.0 F26 B:6T91398 2.2 29.9 1.0 F13 B:6T91398 2.3 33.1 1.0 C6 B:6T91398 2.4 29.1 1.0 C1 B:6T91398 2.4 26.1 1.0 C7 B:6T91398 2.7 26.6 1.0 C12 B:6T91398 2.7 30.0 1.0 C15 B:6T91398 2.9 24.3 1.0 CG B:TYR87 3.5 39.2 1.0 N5 B:6T91398 3.6 26.8 1.0 O3 B:6T91398 3.6 26.9 1.0 CB B:TYR87 3.6 37.5 1.0 C8 B:6T91398 3.8 24.3 1.0 CD2 B:TYR87 3.8 40.4 1.0 C11 B:6T91398 3.9 31.6 1.0 CD1 B:TYR87 3.9 41.4 1.0 C4 B:6T91398 4.0 24.6 1.0 CE2 B:TYR87 4.4 43.1 1.0 CE1 B:TYR87 4.5 43.0 1.0 C9 B:6T91398 4.7 26.8 1.0 C10 B:6T91398 4.7 27.6 1.0 CZ B:TYR87 4.8 44.0 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