Fluorine in PDB 4qnq: Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263

The structure of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263, PDB code: 4qnq was solved by A.Korste, I.R.Vetter, R.Stoll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.00 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	78.140, 85.810, 93.640, 72.94, 67.42, 69.38
R / Rfree (%)	20.6 / 25.3

The structure of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 also contains other interesting chemical elements:

Chlorine

(Cl)

12 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 36;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 (pdb code 4qnq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 36 binding sites of Fluorine where determined in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263, PDB code: 4qnq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.6 occ:1.00 F59 A:1XJ301 0.0 30.6 1.0 C47 A:1XJ301 1.3 28.9 1.0 F61 A:1XJ301 2.1 32.7 1.0 F60 A:1XJ301 2.1 27.5 1.0 S63 A:1XJ301 2.5 28.8 1.0 O54 A:1XJ301 2.7 27.2 1.0 O55 A:1XJ301 3.0 33.0 1.0 CE1 A:PHE191 3.1 29.9 1.0 CD1 A:PHE191 3.3 29.5 1.0 CB A:TYR195 3.5 30.8 1.0 O A:PHE191 3.7 36.3 1.0 N A:TYR195 3.8 35.9 1.0 CA A:TYR195 3.8 32.5 1.0 CZ A:PHE191 3.9 30.4 1.0 CD1 A:TYR195 3.9 27.7 1.0 C23 A:1XJ301 3.9 29.9 1.0 CG A:TYR195 4.2 27.2 1.0 CG A:PHE191 4.2 27.3 1.0 CB A:LEU194 4.4 37.7 1.0 C A:LEU194 4.4 37.3 1.0 C A:PHE191 4.6 33.2 1.0 C16 A:1XJ301 4.6 27.5 1.0 N51 A:1XJ301 4.6 31.7 1.0 CE2 A:PHE191 4.6 28.5 1.0 C20 A:1XJ301 4.6 29.9 1.0 CA A:PHE191 4.8 30.5 1.0 CD2 A:PHE191 4.8 27.7 1.0 CB A:TRP137 4.9 33.1 1.0

Fluorine binding site 2 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:27.5 occ:1.00 F60 A:1XJ301 0.0 27.5 1.0 C47 A:1XJ301 1.3 28.9 1.0 F59 A:1XJ301 2.1 30.6 1.0 F61 A:1XJ301 2.2 32.7 1.0 S63 A:1XJ301 2.6 28.8 1.0 O55 A:1XJ301 2.9 33.0 1.0 C23 A:1XJ301 3.2 29.9 1.0 C16 A:1XJ301 3.4 27.5 1.0 CB A:TRP137 3.6 33.1 1.0 O54 A:1XJ301 3.7 27.2 1.0 CB A:LEU194 3.9 37.7 1.0 CG A:TRP137 4.0 33.8 1.0 C20 A:1XJ301 4.1 29.9 1.0 CD1 A:LEU194 4.1 38.7 1.0 CD1 A:TRP137 4.2 38.0 1.0 CD1 A:PHE191 4.2 29.5 1.0 CE1 A:PHE191 4.4 29.9 1.0 C22 A:1XJ301 4.5 26.7 1.0 CG A:LEU194 4.6 39.4 1.0 N51 A:1XJ301 4.7 31.7 1.0 N A:TYR195 4.7 35.9 1.0 O A:PHE191 4.7 36.3 1.0 O56 A:1XJ301 4.8 24.6 1.0 C A:LEU194 4.8 37.3 1.0 CD2 A:TRP137 4.9 34.7 1.0 CA A:TRP137 4.9 30.0 1.0 CA A:LEU194 5.0 38.2 1.0

Fluorine binding site 3 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:32.7 occ:1.00 F61 A:1XJ301 0.0 32.7 1.0 C47 A:1XJ301 1.3 28.9 1.0 F59 A:1XJ301 2.1 30.6 1.0 F60 A:1XJ301 2.2 27.5 1.0 S63 A:1XJ301 2.6 28.8 1.0 O54 A:1XJ301 3.0 27.2 1.0 C23 A:1XJ301 3.1 29.9 1.0 N51 A:1XJ301 3.2 31.7 1.0 C20 A:1XJ301 3.3 29.9 1.0 CA A:TYR195 3.6 32.5 1.0 N A:TYR195 3.6 35.9 1.0 C A:LEU194 3.7 37.3 1.0 O55 A:1XJ301 3.8 33.0 1.0 O A:LEU194 3.8 37.9 1.0 CB A:LEU194 3.9 37.7 1.0 C16 A:1XJ301 4.0 27.5 1.0 CB A:TYR195 4.1 30.8 1.0 CD1 A:TYR195 4.1 27.7 1.0 C10 A:1XJ301 4.4 31.9 1.0 C46 A:1XJ301 4.4 30.6 1.0 CA A:LEU194 4.5 38.2 1.0 C43 A:1XJ301 4.5 29.0 1.0 CG A:TYR195 4.6 27.2 1.0 O A:PHE191 4.8 36.3 1.0 C A:TYR195 4.9 33.7 1.0 C22 A:1XJ301 4.9 26.7 1.0

Fluorine binding site 4 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:51.1 occ:1.00 F59 B:1XJ301 0.0 51.1 1.0 C47 B:1XJ301 1.3 45.1 1.0 F60 B:1XJ301 2.1 45.6 1.0 F61 B:1XJ301 2.2 48.6 1.0 S63 B:1XJ301 2.5 45.0 1.0 O54 B:1XJ301 2.8 38.9 1.0 CE1 B:PHE191 3.0 39.7 1.0 O55 B:1XJ301 3.0 43.1 1.0 CD1 B:PHE191 3.2 36.1 1.0 O B:PHE191 3.6 34.5 1.0 CB B:TYR195 3.7 38.9 1.0 N B:TYR195 3.8 39.2 1.0 CA B:TYR195 3.8 39.1 1.0 CZ B:PHE191 3.8 40.8 1.0 CD1 B:TYR195 4.0 37.4 1.0 C23 B:1XJ301 4.0 38.1 1.0 CG B:PHE191 4.1 34.5 1.0 CB B:LEU194 4.3 44.3 1.0 CG B:TYR195 4.3 34.8 1.0 C B:LEU194 4.4 41.9 1.0 C B:PHE191 4.5 38.4 1.0 N51 B:1XJ301 4.6 34.4 1.0 CE2 B:PHE191 4.6 39.5 1.0 CA B:PHE191 4.6 35.8 1.0 CD2 B:PHE191 4.7 38.2 1.0 CB B:TRP137 4.7 35.7 1.0 C20 B:1XJ301 4.8 34.0 1.0 C16 B:1XJ301 4.8 35.8 1.0 CB B:PHE191 4.9 38.2 1.0 O B:LEU194 5.0 42.7 1.0

Fluorine binding site 5 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:45.6 occ:1.00 F60 B:1XJ301 0.0 45.6 1.0 C47 B:1XJ301 1.3 45.1 1.0 F59 B:1XJ301 2.1 51.1 1.0 F61 B:1XJ301 2.1 48.6 1.0 S63 B:1XJ301 2.6 45.0 1.0 O55 B:1XJ301 2.9 43.1 1.0 C23 B:1XJ301 3.3 38.1 1.0 CB B:TRP137 3.5 35.7 1.0 C16 B:1XJ301 3.6 35.8 1.0 CD1 B:LEU194 3.6 46.7 1.0 O54 B:1XJ301 3.7 38.9 1.0 CB B:LEU194 3.8 44.3 1.0 CG B:TRP137 3.9 35.7 1.0 CD1 B:PHE191 4.2 36.1 1.0 CD1 B:TRP137 4.2 38.1 1.0 C20 B:1XJ301 4.2 34.0 1.0 CE1 B:PHE191 4.3 39.7 1.0 CG B:LEU194 4.4 50.1 1.0 N51 B:1XJ301 4.6 34.4 1.0 C22 B:1XJ301 4.7 36.5 1.0 O B:PHE191 4.7 34.5 1.0 N B:TYR195 4.8 39.2 1.0 CA B:TRP137 4.8 35.5 1.0 C B:LEU194 4.8 41.9 1.0 O56 B:1XJ301 4.9 31.9 1.0 CD2 B:TRP137 4.9 35.7 1.0 CA B:LEU194 5.0 43.5 1.0

Fluorine binding site 6 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:48.6 occ:1.00 F61 B:1XJ301 0.0 48.6 1.0 C47 B:1XJ301 1.3 45.1 1.0 F60 B:1XJ301 2.1 45.6 1.0 F59 B:1XJ301 2.2 51.1 1.0 S63 B:1XJ301 2.5 45.0 1.0 O54 B:1XJ301 3.0 38.9 1.0 C23 B:1XJ301 3.0 38.1 1.0 N51 B:1XJ301 3.0 34.4 1.0 C20 B:1XJ301 3.2 34.0 1.0 O55 B:1XJ301 3.7 43.1 1.0 CA B:TYR195 3.8 39.1 1.0 N B:TYR195 3.8 39.2 1.0 C B:LEU194 3.9 41.9 1.0 O B:LEU194 3.9 42.7 1.0 CB B:LEU194 3.9 44.3 1.0 C16 B:1XJ301 4.0 35.8 1.0 C46 B:1XJ301 4.2 35.6 1.0 CD1 B:TYR195 4.2 37.4 1.0 C43 B:1XJ301 4.3 32.4 1.0 CB B:TYR195 4.3 38.9 1.0 C10 B:1XJ301 4.4 34.9 1.0 CA B:LEU194 4.6 43.5 1.0 CG B:TYR195 4.8 34.8 1.0 CD1 B:LEU194 4.8 46.7 1.0 C22 B:1XJ301 4.9 36.5 1.0 O B:PHE191 4.9 34.5 1.0 C B:TYR195 5.0 40.0 1.0 CG B:LEU194 5.0 50.1 1.0

Fluorine binding site 7 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:49.4 occ:1.00 F59 C:1XJ301 0.0 49.4 1.0 C47 C:1XJ301 1.3 44.1 1.0 F60 C:1XJ301 2.1 36.8 1.0 F61 C:1XJ301 2.2 46.7 1.0 S63 C:1XJ301 2.6 43.0 1.0 CE1 C:PHE191 3.0 37.4 1.0 CD1 C:PHE191 3.0 35.2 1.0 O55 C:1XJ301 3.1 49.7 1.0 O54 C:1XJ301 3.3 42.0 1.0 O C:PHE191 3.4 44.1 1.0 CB C:TYR195 3.6 40.8 1.0 N C:TYR195 3.7 46.0 1.0 CA C:TYR195 3.8 41.2 1.0 CZ C:PHE191 3.9 40.4 1.0 CG C:PHE191 3.9 39.4 1.0 C23 C:1XJ301 4.1 46.3 1.0 CB C:LEU194 4.1 51.9 1.0 CD1 C:TYR195 4.1 36.5 1.0 C C:PHE191 4.3 45.0 1.0 C C:LEU194 4.3 47.4 1.0 CG C:TYR195 4.3 37.5 1.0 CA C:PHE191 4.4 41.9 1.0 CB C:TRP137 4.6 38.5 1.0 CE2 C:PHE191 4.6 39.6 1.0 CD2 C:PHE191 4.6 41.6 1.0 CB C:PHE191 4.7 40.3 1.0 C16 C:1XJ301 4.8 40.1 1.0 N51 C:1XJ301 4.8 47.3 1.0 CA C:LEU194 4.8 48.8 1.0 C20 C:1XJ301 4.9 47.2 1.0 O C:LEU194 4.9 50.6 1.0 CG C:TRP137 4.9 40.3 1.0

Fluorine binding site 8 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:36.8 occ:1.00 F60 C:1XJ301 0.0 36.8 1.0 C47 C:1XJ301 1.3 44.1 1.0 F59 C:1XJ301 2.1 49.4 1.0 F61 C:1XJ301 2.2 46.7 1.0 S63 C:1XJ301 2.6 43.0 1.0 C23 C:1XJ301 3.2 46.3 1.0 O55 C:1XJ301 3.2 49.7 1.0 C16 C:1XJ301 3.4 40.1 1.0 CB C:LEU194 3.6 51.9 1.0 CB C:TRP137 3.8 38.5 1.0 O54 C:1XJ301 3.8 42.0 1.0 CD2 G:TYR120 3.9 48.2 1.0 CD1 C:LEU194 4.0 55.2 1.0 CE2 G:TYR120 4.0 50.4 1.0 C20 C:1XJ301 4.1 47.2 1.0 CG C:TRP137 4.2 40.3 1.0 CD1 C:PHE191 4.3 35.2 1.0 CD1 C:TRP137 4.3 44.7 1.0 CG C:LEU194 4.4 55.9 1.0 N51 C:1XJ301 4.5 47.3 1.0 CE1 C:PHE191 4.5 37.4 1.0 C22 C:1XJ301 4.5 44.4 1.0 N C:TYR195 4.6 46.0 1.0 C C:LEU194 4.6 47.4 1.0 O C:PHE191 4.7 44.1 1.0 CA C:LEU194 4.8 48.8 1.0 O56 C:1XJ301 5.0 32.8 1.0

Fluorine binding site 9 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:46.7 occ:1.00 F61 C:1XJ301 0.0 46.7 1.0 C47 C:1XJ301 1.3 44.1 1.0 F59 C:1XJ301 2.2 49.4 1.0 F60 C:1XJ301 2.2 36.8 1.0 S63 C:1XJ301 2.4 43.0 1.0 O54 C:1XJ301 2.9 42.0 1.0 N51 C:1XJ301 3.1 47.3 1.0 C23 C:1XJ301 3.1 46.3 1.0 CE2 G:TYR120 3.4 50.4 1.0 C20 C:1XJ301 3.4 47.2 1.0 CA C:TYR195 3.5 41.2 1.0 N C:TYR195 3.6 46.0 1.0 O55 C:1XJ301 3.7 49.7 1.0 C C:LEU194 3.7 47.4 1.0 CD1 C:TYR195 3.8 36.5 1.0 O C:LEU194 3.8 50.6 1.0 CB C:TYR195 3.9 40.8 1.0 CD2 G:TYR120 4.0 48.2 1.0 CB C:LEU194 4.0 51.9 1.0 C16 C:1XJ301 4.1 40.1 1.0 C46 C:1XJ301 4.2 45.8 1.0 C43 C:1XJ301 4.2 41.9 1.0 CZ G:TYR120 4.3 47.4 1.0 CG C:TYR195 4.3 37.5 1.0 OH G:TYR120 4.4 48.2 1.0 CA C:LEU194 4.6 48.8 1.0 C10 C:1XJ301 4.6 49.1 1.0 C C:TYR195 4.8 42.9 1.0 O C:PHE191 4.8 44.1 1.0 CE1 C:TYR195 4.8 36.6 1.0 CE1 C:PHE191 5.0 37.4 1.0

Fluorine binding site 10 out of 36 in the Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:39.5 occ:1.00 F59 D:1XJ301 0.0 39.5 1.0 C47 D:1XJ301 1.3 37.3 1.0 F60 D:1XJ301 2.2 35.8 1.0 F61 D:1XJ301 2.2 39.4 1.0 S63 D:1XJ301 2.6 32.5 1.0 O54 D:1XJ301 3.0 28.7 1.0 CE1 D:PHE191 3.0 29.8 1.0 O55 D:1XJ301 3.2 33.5 1.0 CD1 D:PHE191 3.2 28.2 1.0 O D:PHE191 3.6 31.4 1.0 CB D:TYR195 3.6 29.7 1.0 N D:TYR195 3.7 31.5 1.0 CA D:TYR195 3.8 29.6 1.0 CZ D:PHE191 3.9 30.4 1.0 C23 D:1XJ301 4.0 32.0 1.0 CD1 D:TYR195 4.1 30.2 1.0 CB D:LEU194 4.1 39.4 1.0 CG D:PHE191 4.2 28.8 1.0 C D:LEU194 4.3 35.0 1.0 CG D:TYR195 4.4 27.5 1.0 C D:PHE191 4.5 30.3 1.0 N51 D:1XJ301 4.6 29.5 1.0 CB D:TRP137 4.6 29.0 1.0 CA D:PHE191 4.6 29.3 1.0 C16 D:1XJ301 4.7 28.9 1.0 C20 D:1XJ301 4.7 28.9 1.0 CE2 D:PHE191 4.7 30.0 1.0 O D:LEU194 4.8 36.8 1.0 CD2 D:PHE191 4.8 30.4 1.0 CA D:LEU194 4.9 36.7 1.0 CD1 D:LEU194 5.0 42.8 1.0 CB D:PHE191 5.0 27.9 1.0

A.Korste, I.R.Vetter, R.Stoll. Crystal Structure Analysis of Full-Length Bcl-Xl in Complex with the Inhibitor Abt-263 To Be Published.