Fluorine in PDB 6qgj: Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid

The structure of Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid, PDB code: 6qgj was solved by P.Dokurno, J.Murray, J.Davidson, I.Chen, B.Davis, C.J.Graham, R.Harris, A.M.Jordan, N.Matassova, C.Pedder, S.Ray, S.Roughley, J.Smith, C.Walmsley, Y.Wang, N.Whitehead, D.S.Williamson, P.Casara, T.Le Diguarher, J.Hickman, J.Stark, A.Kotschy, O.Geneste, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.989, 56.173, 64.417, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 22.5

The binding sites of Fluorine atom in the Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid (pdb code 6qgj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid, PDB code: 6qgj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:43.2 occ:1.00 F46 A:J1T301 0.0 43.2 1.0 C44 A:J1T301 1.3 45.6 1.0 F47 A:J1T301 2.2 48.6 1.0 F45 A:J1T301 2.2 40.0 1.0 S43 A:J1T301 2.5 35.6 1.0 N50 A:J1T301 2.7 37.1 1.0 C41 A:J1T301 2.8 41.2 1.0 C40 A:J1T301 3.0 40.5 1.0 CG A:LEU201 3.1 37.8 1.0 O48 A:J1T301 3.1 36.6 1.0 N A:TYR202 3.2 22.9 1.0 CA A:TYR202 3.3 24.1 1.0 CD2 A:LEU201 3.4 43.1 1.0 C A:LEU201 3.5 25.2 1.0 OE2 A:GLU209 3.5 44.8 1.0 O A:LEU201 3.6 26.8 1.0 CB A:LEU201 3.7 30.3 1.0 O49 A:J1T301 3.7 36.7 1.0 C51 A:J1T301 3.8 48.9 1.0 C42 A:J1T301 3.8 36.1 1.0 CB A:TYR202 4.0 25.5 1.0 C39 A:J1T301 4.1 40.9 1.0 C52 A:J1T301 4.2 50.8 1.0 CD1 A:LEU201 4.2 41.6 1.0 CA A:LEU201 4.3 27.7 1.0 CD1 A:TYR202 4.4 26.9 1.0 CD A:GLU209 4.4 44.6 1.0 O A:PHE198 4.4 22.9 1.0 C A:TYR202 4.6 23.1 1.0 CG A:TYR202 4.7 24.6 1.0 C37 A:J1T301 4.7 37.2 1.0 C38 A:J1T301 4.9 37.0 1.0 OE1 A:GLU209 5.0 41.5 1.0 CE1 A:PHE198 5.0 28.0 1.0

Fluorine binding site 2 out of 3 in the Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:48.6 occ:1.00 F47 A:J1T301 0.0 48.6 1.0 C44 A:J1T301 1.3 45.6 1.0 F45 A:J1T301 2.1 40.0 1.0 F46 A:J1T301 2.2 43.2 1.0 CD2 A:LEU201 2.4 43.1 1.0 S43 A:J1T301 2.6 35.6 1.0 O49 A:J1T301 2.9 36.7 1.0 CG A:LEU201 3.0 37.8 1.0 C41 A:J1T301 3.2 41.2 1.0 CB A:TRP144 3.5 23.1 1.0 CB A:LEU201 3.5 30.3 1.0 C42 A:J1T301 3.6 36.1 1.0 CD1 A:PHE198 3.6 27.7 1.0 CE1 A:PHE198 3.8 28.0 1.0 O48 A:J1T301 3.8 36.6 1.0 O A:PHE198 3.9 22.9 1.0 CG A:TRP144 4.0 26.4 1.0 C40 A:J1T301 4.1 40.5 1.0 N A:TYR202 4.2 22.9 1.0 CD1 A:TRP144 4.3 26.1 1.0 CD1 A:LEU201 4.4 41.6 1.0 N50 A:J1T301 4.5 37.1 1.0 C A:LEU201 4.5 25.2 1.0 CG A:PHE198 4.6 23.6 1.0 CA A:LEU201 4.6 27.7 1.0 CA A:PHE198 4.7 24.5 1.0 C37 A:J1T301 4.7 37.2 1.0 C A:PHE198 4.7 25.9 1.0 CA A:TYR202 4.8 24.1 1.0 CD2 A:TRP144 4.8 24.4 1.0 CA A:TRP144 4.8 23.9 1.0 CZ A:PHE198 4.9 26.2 1.0 C A:TRP144 5.0 24.2 1.0 O35 A:J1T301 5.0 31.2 1.0

Fluorine binding site 3 out of 3 in the Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Bcl-2 in Complex with Fragment/Abt-263 Hybrid within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:40.0 occ:1.00 F45 A:J1T301 0.0 40.0 1.0 C44 A:J1T301 1.3 45.6 1.0 F47 A:J1T301 2.1 48.6 1.0 F46 A:J1T301 2.2 43.2 1.0 S43 A:J1T301 2.7 35.6 1.0 CE1 A:PHE198 3.0 28.0 1.0 O48 A:J1T301 3.1 36.6 1.0 O A:PHE198 3.1 22.9 1.0 CD1 A:PHE198 3.2 27.7 1.0 O49 A:J1T301 3.3 36.7 1.0 CB A:TYR202 3.4 25.5 1.0 N A:TYR202 3.5 22.9 1.0 CZ A:PHE198 3.5 26.2 1.0 CA A:TYR202 3.6 24.1 1.0 CG A:PHE198 3.9 23.6 1.0 CD1 A:TYR202 3.9 26.9 1.0 C41 A:J1T301 4.0 41.2 1.0 C A:PHE198 4.1 25.9 1.0 CG A:TYR202 4.2 24.6 1.0 CE2 A:PHE198 4.2 23.6 1.0 CD2 A:LEU201 4.3 43.1 1.0 CG A:LEU201 4.3 37.8 1.0 CB A:LEU201 4.3 30.3 1.0 C A:LEU201 4.3 25.2 1.0 N50 A:J1T301 4.4 37.1 1.0 CD2 A:PHE198 4.4 25.8 1.0 CA A:PHE198 4.6 24.5 1.0 C40 A:J1T301 4.7 40.5 1.0 CB A:ALA100 4.8 28.6 1.0 CB A:PHE198 4.8 25.0 1.0 C42 A:J1T301 4.9 36.1 1.0 CA A:LEU201 4.9 27.7 1.0 O A:LEU201 5.0 26.8 1.0

J.B.Murray, J.Davidson, I.Chen, B.Davis, P.Dokurno, C.J.Graham, R.Harris, A.Jordan, N.Matassova, C.Pedder, S.Ray, S.D.Roughley, J.Smith, C.Walmsley, Y.Wang, N.Whitehead, D.S.Williamson, P.Casara, T.Le Diguarher, J.Hickman, J.Stark, A.Kotschy, O.Geneste, R.E.Hubbard. Establishing Drug Discovery and Identification of Hit Series For the Anti-Apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega V. 4 8892 2019.
ISSN: ESSN 2470-1343
PubMed: 31459977
DOI: 10.1021/ACSOMEGA.9B00611