Chlorine in PDB 7lhb: Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167

The structure of Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167, PDB code: 7lhb was solved by R.A.Judge, A.H.Salem, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.61 / 2.07
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.362, 49.448, 89.359, 90, 103.63, 90
R / Rfree (%)	20.3 / 23.8

The binding sites of Chlorine atom in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167 (pdb code 7lhb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167, PDB code: 7lhb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4000 b:49.2 occ:1.00 CL1 A:XZD4000 0.0 49.2 1.0 C18 A:XZD4000 1.7 46.8 1.0 C17 A:XZD4000 2.7 46.4 1.0 C19 A:XZD4000 2.7 45.8 1.0 CZ A:PHE112 3.3 57.5 1.0 CE2 A:PHE112 3.4 57.8 1.0 CG2 A:VAL156 3.6 41.3 1.0 CE1 A:PHE112 3.6 57.5 1.0 C A:GLU152 3.7 35.2 1.0 N A:PHE153 3.7 34.4 1.0 O A:GLU152 3.7 35.8 1.0 CD2 A:PHE112 3.8 56.9 1.0 CA A:PHE153 3.9 34.6 1.0 CB A:GLU152 3.9 35.4 1.0 C16 A:XZD4000 4.0 46.1 1.0 C20 A:XZD4000 4.0 45.8 1.0 CD1 A:PHE112 4.0 56.5 1.0 CG A:PHE112 4.1 55.8 1.0 CE2 A:PHE104 4.1 38.8 1.0 CA A:GLU152 4.4 34.5 1.0 CB A:VAL156 4.5 40.1 1.0 CB A:PHE153 4.5 35.2 1.0 C15 A:XZD4000 4.5 45.9 1.0 O A:ALA149 4.6 36.7 1.0 CD2 A:PHE104 4.9 38.2 1.0 CA A:PHE112 4.9 54.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4000 b:46.4 occ:1.00 CL1 B:XZD4000 0.0 46.4 1.0 C18 B:XZD4000 1.7 42.8 1.0 C17 B:XZD4000 2.7 41.3 1.0 C19 B:XZD4000 2.7 41.7 1.0 N B:PHE153 3.5 32.7 1.0 C B:GLU152 3.6 32.5 1.0 CA B:PHE153 3.6 33.2 1.0 O B:GLU152 3.8 32.3 1.0 CG2 B:VAL156 3.9 37.6 1.0 CB B:GLU152 3.9 31.8 1.0 CD2 B:PHE112 3.9 57.9 1.0 C16 B:XZD4000 4.0 40.0 1.0 C20 B:XZD4000 4.0 40.8 1.0 CE2 B:PHE104 4.1 35.4 1.0 CB B:PHE153 4.2 33.0 1.0 CE2 B:PHE112 4.4 58.6 1.0 CA B:GLU152 4.4 31.2 1.0 O B:ALA149 4.4 33.3 1.0 C15 B:XZD4000 4.5 40.3 1.0 CB B:VAL156 4.6 37.2 1.0 CG B:PHE112 4.7 57.1 1.0 CA B:PHE112 4.7 56.2 1.0 CD2 B:PHE104 4.9 34.8 1.0 CZ B:PHE104 4.9 34.6 1.0 CB B:PHE112 4.9 56.3 1.0 C B:PHE153 5.0 33.4 1.0 OE1 B:GLU152 5.0 45.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl4000 b:62.1 occ:1.00 CL1 C:XZD4000 0.0 62.1 1.0 C18 C:XZD4000 1.7 59.4 1.0 C17 C:XZD4000 2.7 58.2 1.0 C19 C:XZD4000 2.7 58.3 1.0 CD2 C:PHE112 3.6 52.8 1.0 CG2 C:VAL156 3.8 50.3 1.0 O C:GLU152 3.9 47.1 1.0 C16 C:XZD4000 4.0 57.4 1.0 C20 C:XZD4000 4.0 57.4 1.0 C C:GLU152 4.0 46.6 1.0 N C:PHE153 4.1 45.8 1.0 CA C:PHE153 4.1 44.1 1.0 CB C:GLU152 4.2 46.7 1.0 CE2 C:PHE112 4.2 53.3 1.0 CE2 C:PHE104 4.3 63.0 1.0 CA C:PHE112 4.3 51.4 1.0 CG C:PHE112 4.4 52.1 1.0 CB C:PHE112 4.5 51.5 1.0 C15 C:XZD4000 4.5 56.9 1.0 CB C:PHE153 4.6 43.2 1.0 CG C:MET115 4.7 49.7 1.0 CA C:GLU152 4.8 46.6 1.0 CB C:MET115 4.8 47.1 1.0 CB C:VAL156 4.8 49.3 1.0 O C:ALA149 4.8 50.3 1.0 CD2 C:PHE104 4.9 62.7 1.0

A.H.Salem, Z.F.Tao, O.F.Bueno, J.Chen, S.Chen, R.Edalji, S.W.Elmore, K.M.Fournier, K.C.Harper, R.Hong, G.J.Jenkins, J.Ji, R.A.Judge, J.C.Kalvass, R.C.Klix, Y.Y.Ku, J.D.Leverson, R.A.Marks, K.C.Marsh, R.M.Menon, C.H.Park, D.C.Phillips, Y.M.Pu, S.H.Rosenberg, Y.D.Sanzgiri, A.Y.Sheikh, Y.Shi, D.Stolarik, A.A.Suleiman, X.Wang, G.G.Z.Zhang, N.D.Catron, A.J.Souers. Expanding the Repertoire For "Large Small Molecules" : Prodrug Abbv-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers. Mol.Cancer Ther. 2021.
ISSN: ESSN 1538-8514
PubMed: 33785651
DOI: 10.1158/1535-7163.MCT-21-0077