Fluorine in PDB 7lh7: Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor

The structure of Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor, PDB code: 7lh7 was solved by R.A.Judge, Z.Tao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.69 / 1.41
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	58.86, 88.91, 151.46, 90, 90, 90
R / Rfree (%)	18.5 / 19.9

The binding sites of Fluorine atom in the Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor (pdb code 7lh7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor, PDB code: 7lh7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor


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 Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:14.8 occ:1.00 F1 A:XZM4000 0.0 14.8 1.0 C42 A:XZM4000 1.3 14.6 1.0 F3 A:XZM4000 2.2 15.2 1.0 F2 A:XZM4000 2.2 14.9 1.0 S5 A:XZM4000 2.6 12.9 1.0 O6 A:XZM4000 2.9 13.0 1.0 C26 A:XZM4000 3.2 12.3 1.0 N6 A:XZM4000 3.2 12.4 1.0 C25 A:XZM4000 3.4 11.7 1.0 O7 A:XZM4000 3.7 13.5 1.0 CB A:LEU194 4.0 13.1 1.0 C27 A:XZM4000 4.2 13.1 1.0 C28 A:XZM4000 4.3 12.8 1.0 C A:LEU194 4.3 13.6 1.0 O A:LEU194 4.3 15.2 1.0 N A:TYR195 4.3 13.0 1.0 CA A:TYR195 4.3 13.3 1.0 C36 A:XZM4000 4.4 13.2 1.0 CD1 A:TYR195 4.5 12.6 1.0 C24 A:XZM4000 4.5 12.5 1.0 CB A:TYR195 4.7 12.7 1.0 CA A:LEU194 4.8 12.4 1.0 CG A:LEU194 5.0 14.6 1.0 CD2 A:LEU194 5.0 15.7 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor


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 Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:14.9 occ:1.00 F2 A:XZM4000 0.0 14.9 1.0 C42 A:XZM4000 1.3 14.6 1.0 F1 A:XZM4000 2.2 14.8 1.0 F3 A:XZM4000 2.2 15.2 1.0 S5 A:XZM4000 2.6 12.9 1.0 O7 A:XZM4000 3.0 13.5 1.0 C26 A:XZM4000 3.1 12.3 1.0 C27 A:XZM4000 3.4 13.1 1.0 CB A:TRP137 3.6 13.1 1.0 O6 A:XZM4000 3.8 13.0 1.0 C25 A:XZM4000 4.0 11.7 1.0 CD1 A:LEU194 4.2 14.9 1.0 CB A:LEU194 4.3 13.1 1.0 CG A:TRP137 4.3 13.3 1.0 CD1 A:TRP137 4.3 14.8 1.0 C22 A:XZM4000 4.4 13.4 1.0 N6 A:XZM4000 4.5 12.4 1.0 CG A:LEU194 4.7 14.6 1.0 CD2 A:LEU194 4.8 15.7 1.0 N A:GLY138 4.8 11.8 1.0 CA A:TRP137 4.8 12.3 1.0 O A:HOH4258 4.8 24.0 1.0 O4 A:XZM4000 4.9 17.4 1.0 O A:HOH4234 4.9 37.8 1.0 C24 A:XZM4000 4.9 12.5 1.0 C A:TRP137 4.9 12.0 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor


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 Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:15.2 occ:1.00 F3 A:XZM4000 0.0 15.2 1.0 C42 A:XZM4000 1.3 14.6 1.0 F1 A:XZM4000 2.2 14.8 1.0 F2 A:XZM4000 2.2 14.9 1.0 S5 A:XZM4000 2.6 12.9 1.0 O7 A:XZM4000 3.0 13.5 1.0 O6 A:XZM4000 3.0 13.0 1.0 CE1 A:PHE191 3.3 14.0 1.0 CD1 A:PHE191 3.4 13.3 1.0 CB A:LEU194 3.7 13.1 1.0 CB A:TRP137 3.9 13.1 1.0 C26 A:XZM4000 4.0 12.3 1.0 N A:TYR195 4.1 13.0 1.0 O A:PHE191 4.2 12.6 1.0 CB A:TYR195 4.2 12.7 1.0 CD1 A:LEU194 4.4 14.9 1.0 CA A:TYR195 4.4 13.3 1.0 CG A:TRP137 4.4 13.3 1.0 CZ A:PHE191 4.4 13.4 1.0 C A:LEU194 4.5 13.6 1.0 CG A:PHE191 4.6 12.2 1.0 CD1 A:TYR195 4.6 12.6 1.0 CG A:LEU194 4.7 14.6 1.0 C27 A:XZM4000 4.7 13.1 1.0 N6 A:XZM4000 4.7 12.4 1.0 CD1 A:TRP137 4.8 14.8 1.0 CA A:LEU194 4.8 12.4 1.0 C25 A:XZM4000 4.8 11.7 1.0 CA A:PHE191 4.9 12.5 1.0 CG A:TYR195 5.0 13.3 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F4000 b:19.6 occ:1.00 F1 B:XZM4000 0.0 19.6 1.0 C42 B:XZM4000 1.3 18.5 1.0 F3 B:XZM4000 2.2 19.1 1.0 F2 B:XZM4000 2.2 18.2 1.0 S5 B:XZM4000 2.6 16.3 1.0 O7 B:XZM4000 3.0 15.7 1.0 O6 B:XZM4000 3.0 16.4 1.0 CE1 B:PHE191 3.4 20.7 1.0 CD1 B:PHE191 3.4 20.2 1.0 CB B:LEU194 3.8 19.9 1.0 CB B:TRP137 4.0 14.4 1.0 N B:TYR195 4.0 21.1 1.0 C26 B:XZM4000 4.0 14.7 1.0 O B:PHE191 4.1 20.8 1.0 CB B:TYR195 4.2 20.3 1.0 CA B:TYR195 4.3 21.5 1.0 CZ B:PHE191 4.4 20.6 1.0 C B:LEU194 4.4 21.3 1.0 CG B:TRP137 4.4 15.8 1.0 CG B:PHE191 4.4 20.4 1.0 CD1 B:LEU194 4.4 21.1 1.0 C27 B:XZM4000 4.7 13.8 1.0 CA B:LEU194 4.8 21.1 1.0 CG B:LEU194 4.8 21.2 1.0 CD1 B:TYR195 4.8 19.1 1.0 CD1 B:TRP137 4.8 18.1 1.0 N6 B:XZM4000 4.8 15.5 1.0 CA B:PHE191 4.8 21.2 1.0 C25 B:XZM4000 4.9 14.4 1.0 C B:PHE191 4.9 21.5 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F4000 b:18.2 occ:1.00 F2 B:XZM4000 0.0 18.2 1.0 C42 B:XZM4000 1.3 18.5 1.0 F3 B:XZM4000 2.1 19.1 1.0 F1 B:XZM4000 2.2 19.6 1.0 S5 B:XZM4000 2.6 16.3 1.0 O7 B:XZM4000 3.0 15.7 1.0 C26 B:XZM4000 3.1 14.7 1.0 C27 B:XZM4000 3.3 13.8 1.0 CB B:TRP137 3.5 14.4 1.0 O6 B:XZM4000 3.7 16.4 1.0 C25 B:XZM4000 4.0 14.4 1.0 CG B:TRP137 4.2 15.8 1.0 CD1 B:TRP137 4.2 18.1 1.0 C22 B:XZM4000 4.4 13.5 1.0 CD1 B:LEU194 4.5 21.1 1.0 CB B:LEU194 4.5 19.9 1.0 N6 B:XZM4000 4.5 15.5 1.0 CA B:TRP137 4.7 14.4 1.0 N B:GLY138 4.8 13.7 1.0 O3 B:XZM4000 4.9 15.0 1.0 C24 B:XZM4000 4.9 13.6 1.0 C B:TRP137 5.0 14.2 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Bcl-Xl in Complex with A Benzothiazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F4000 b:19.1 occ:1.00 F3 B:XZM4000 0.0 19.1 1.0 C42 B:XZM4000 1.3 18.5 1.0 F2 B:XZM4000 2.1 18.2 1.0 F1 B:XZM4000 2.2 19.6 1.0 S5 B:XZM4000 2.6 16.3 1.0 O6 B:XZM4000 2.9 16.4 1.0 C26 B:XZM4000 3.2 14.7 1.0 N6 B:XZM4000 3.3 15.5 1.0 C25 B:XZM4000 3.5 14.4 1.0 O7 B:XZM4000 3.8 15.7 1.0 CB B:LEU194 4.1 19.9 1.0 C27 B:XZM4000 4.2 13.8 1.0 C B:LEU194 4.2 21.3 1.0 N B:TYR195 4.2 21.1 1.0 O B:LEU194 4.2 22.1 1.0 CA B:TYR195 4.2 21.5 1.0 C28 B:XZM4000 4.4 16.0 1.0 C36 B:XZM4000 4.5 17.1 1.0 C24 B:XZM4000 4.6 13.6 1.0 CD1 B:TYR195 4.6 19.1 1.0 CB B:TYR195 4.7 20.3 1.0 CA B:LEU194 4.8 21.1 1.0

Z.F.Tao, X.Wang, J.Chen, J.P.Ingram, S.Jin, R.A.Judge, P.J.Kovar, C.Park, C.Sun, B.D.Wakefield, L.Zhou, H.Zhang, S.W.Elmore, D.C.Phillips, A.S.Judd, J.D.Leverson, A.J.Souers. Structure-Based Design of A-1293102, A Potent and Selective Bcl-Xl Inhibitor Acs Medicinal Chemistry V. 12 1011 2021LETTERS.
DOI: 10.1021/ACSMEDCHEMLETT.1C00162