Fluorine in PDB 4qvx: Discovery of A Potent and Selective Bcl-Xl Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo

The structure of Discovery of A Potent and Selective Bcl-Xl Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo, PDB code: 4qvx was solved by C.H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.98 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.107, 90.955, 83.736, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 25.7

The binding sites of Fluorine atom in the Discovery of A Potent and Selective Bcl-Xl Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo (pdb code 4qvx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery of A Potent and Selective Bcl-Xl Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo, PDB code: 4qvx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Discovery of A Potent and Selective Bcl-Xl Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of A Potent and Selective Bcl-Xl Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:36.5 occ:1.00 F47 A:3CQ301 0.0 36.5 1.0 C10 A:3CQ301 1.3 24.5 1.0 C6 A:3CQ301 2.3 23.5 1.0 C18 A:3CQ301 2.3 18.9 1.0 O39 A:3CQ301 2.7 25.2 1.0 CD1 A:PHE97 3.0 21.1 1.0 CB A:PHE97 3.1 18.2 1.0 CG1 A:VAL141 3.3 16.0 1.0 CG A:PHE97 3.4 19.2 1.0 C13 A:3CQ301 3.6 52.7 1.0 C12 A:3CQ301 3.6 18.2 1.0 CA A:PHE97 3.7 16.8 1.0 CB A:VAL141 3.7 15.9 1.0 O A:ALA93 4.0 21.4 1.0 C32 A:3CQ301 4.1 32.6 1.0 N A:PHE97 4.1 18.1 1.0 C33 A:3CQ301 4.1 28.3 1.0 CE1 A:PHE97 4.2 22.2 1.0 O A:GLY138 4.2 16.8 1.0 CD1 A:TYR101 4.2 23.7 1.0 CG2 A:VAL141 4.5 15.7 1.0 C1 A:3CQ301 4.7 53.8 1.0 C31 A:3CQ301 4.8 18.6 1.0 CA A:GLY138 4.8 15.9 1.0 CE1 A:TYR101 4.8 25.2 1.0 CD2 A:PHE97 4.8 20.8 1.0 CG A:TYR101 4.8 21.6 1.0 C30 A:3CQ301 4.8 20.1 1.0 N A:ALA142 4.9 15.6 1.0 C A:ALA93 4.9 21.9 1.0 CA A:VAL141 4.9 12.2 1.0 C A:GLY138 4.9 19.0 1.0 CB A:TYR101 4.9 21.4 1.0 C A:VAL141 4.9 16.8 1.0 C A:GLU96 5.0 23.2 1.0

Fluorine binding site 2 out of 2 in the Discovery of A Potent and Selective Bcl-Xl Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of A Potent and Selective Bcl-Xl Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:25.8 occ:1.00 F47 B:3CQ301 0.0 25.8 1.0 C10 B:3CQ301 1.3 25.2 1.0 C6 B:3CQ301 2.3 24.7 1.0 C18 B:3CQ301 2.3 24.8 1.0 O39 B:3CQ301 2.6 20.0 1.0 CB B:PHE97 3.2 17.3 1.0 CG1 B:VAL141 3.2 17.8 1.0 CD1 B:PHE97 3.3 19.2 1.0 C13 B:3CQ301 3.6 31.9 1.0 C12 B:3CQ301 3.6 19.0 1.0 CG B:PHE97 3.7 17.2 1.0 O B:ALA93 3.7 21.2 1.0 CB B:VAL141 3.7 17.1 1.0 CA B:PHE97 3.8 16.3 1.0 C32 B:3CQ301 4.0 16.3 1.0 N B:PHE97 4.1 16.5 1.0 C33 B:3CQ301 4.1 15.5 1.0 CG2 B:VAL141 4.4 16.3 1.0 CE1 B:PHE97 4.5 18.4 1.0 O B:GLY138 4.5 16.9 1.0 C B:ALA93 4.5 21.3 1.0 CD1 B:TYR101 4.6 24.1 1.0 C30 B:3CQ301 4.6 12.1 1.0 C1 B:3CQ301 4.7 32.5 1.0 C31 B:3CQ301 4.7 15.9 1.0 CE2 B:TYR195 4.8 32.2 1.0 CA B:GLY138 4.9 15.9 1.0 CB B:ALA93 5.0 18.3 1.0 CD2 B:PHE97 5.0 17.8 1.0

Z.F.Tao, L.Hasvold, L.Wang, X.Wang, A.M.Petros, C.H.Park, E.R.Boghaert, N.D.Catron, J.Chen, P.M.Colman, P.E.Czabotar, K.Deshayes, W.J.Fairbrother, J.A.Flygare, S.G.Hymowitz, S.Jin, R.A.Judge, M.F.Koehler, P.J.Kovar, G.Lessene, M.J.Mitten, C.O.Ndubaku, P.Nimmer, H.E.Purkey, A.Oleksijew, D.C.Phillips, B.E.Sleebs, B.J.Smith, M.L.Smith, S.K.Tahir, K.G.Watson, Y.Xiao, J.Xue, H.Zhang, K.Zobel, S.H.Rosenberg, C.Tse, J.D.Leverson, S.W.Elmore, A.J.Souers. Discovery of A Potent and Selective Bcl-Xl Inhibitor with in Vivo Activity. Acs Med.Chem.Lett. V. 5 1088 2014.
ISSN: ISSN 1948-5875
PubMed: 25313317
DOI: 10.1021/ML5001867