Chlorine in PDB 3qkd: Crystal Structure of Bcl-Xl in Complex with A Quinazoline Sulfonamide Inhibitor

The structure of Crystal Structure of Bcl-Xl in Complex with A Quinazoline Sulfonamide Inhibitor, PDB code: 3qkd was solved by P.E.Czabotar, B.J.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.90 / 2.02
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.598, 74.484, 87.828, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 23.1

The binding sites of Chlorine atom in the Crystal Structure of Bcl-Xl in Complex with A Quinazoline Sulfonamide Inhibitor (pdb code 3qkd). 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-Xl in Complex with A Quinazoline Sulfonamide Inhibitor, PDB code: 3qkd:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Bcl-Xl in Complex with A Quinazoline Sulfonamide Inhibitor


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-Xl in Complex with A Quinazoline Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl218 b:24.4 occ:1.00 CL1 A:HI0218 0.0 24.4 1.0 C15 A:HI0218 1.8 22.9 1.0 C14 A:HI0218 2.8 23.0 1.0 C16 A:HI0218 2.8 23.2 1.0 CD1 A:PHE105 3.3 29.5 1.0 CE1 A:PHE105 3.7 30.2 1.0 N A:PHE146 3.8 16.6 1.0 C A:SER145 3.9 16.6 1.0 O A:SER145 3.9 16.0 1.0 CA A:PHE146 4.0 17.5 1.0 CE1 A:PHE97 4.0 18.0 1.0 CG A:PHE105 4.1 28.0 1.0 C17 A:HI0218 4.1 23.1 1.0 C13 A:HI0218 4.1 22.0 1.0 CB A:SER145 4.2 16.5 1.0 CA A:PHE105 4.4 26.5 1.0 CB A:PHE105 4.5 27.0 1.0 CB A:ALA149 4.5 19.5 1.0 CB A:PHE146 4.5 17.8 1.0 C12 A:HI0218 4.6 23.0 1.0 CD2 A:LEU108 4.7 31.0 1.0 O A:ALA142 4.7 16.3 1.0 CZ A:PHE97 4.7 18.4 1.0 CA A:SER145 4.7 16.7 1.0 CZ A:PHE105 4.7 29.7 1.0 CD2 A:PHE105 5.0 29.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Bcl-Xl in Complex with A Quinazoline Sulfonamide Inhibitor


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-Xl in Complex with A Quinazoline Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl219 b:65.9 occ:1.00 CA A:GLY134 3.5 25.1 1.0 N A:GLY134 3.7 25.8 1.0 O A:HOH299 4.0 34.7 1.0 C A:ASP133 4.2 26.2 1.0 O A:ARG132 4.4 25.2 0.5 O A:ASP133 4.5 26.1 1.0 O A:ARG132 4.8 25.1 0.5 C A:GLY134 4.8 24.4 1.0 O A:PHE131 4.9 22.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Bcl-Xl in Complex with A Quinazoline Sulfonamide Inhibitor


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-Xl in Complex with A Quinazoline Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl218 b:26.9 occ:1.00 CL1 B:HI0218 0.0 26.9 1.0 C15 B:HI0218 1.8 25.3 1.0 C16 B:HI0218 2.7 26.4 1.0 C14 B:HI0218 2.8 25.0 1.0 CD1 B:PHE105 3.4 28.2 1.0 CE1 B:PHE105 3.9 28.4 1.0 CG B:PHE105 3.9 27.7 1.0 CE1 B:PHE97 4.0 22.0 1.0 C17 B:HI0218 4.1 26.6 1.0 C13 B:HI0218 4.1 25.1 1.0 O B:SER145 4.1 18.9 1.0 CA B:PHE105 4.1 28.3 1.0 N B:PHE146 4.2 19.8 1.0 C B:SER145 4.2 19.9 1.0 CA B:PHE146 4.2 20.1 1.0 CB B:PHE105 4.2 28.3 1.0 CB B:SER145 4.3 20.5 1.0 CB B:ALA149 4.6 20.0 1.0 C12 B:HI0218 4.6 27.2 1.0 CZ B:PHE97 4.7 22.0 1.0 CB B:PHE146 4.7 20.8 1.0 CZ B:PHE105 4.8 28.5 1.0 CD2 B:LEU108 4.8 34.8 1.0 CD2 B:PHE105 4.9 28.8 1.0 N B:PHE105 4.9 27.9 1.0 CD1 B:PHE97 4.9 22.6 1.0 O B:ALA142 4.9 21.5 1.0 CA B:SER145 4.9 20.2 1.0

B.E.Sleebs, P.E.Czabotar, W.J.Fairbrother, W.D.Fairlie, J.A.Flygare, D.C.Huang, W.J.Kersten, M.F.Koehler, G.Lessene, K.Lowes, J.P.Parisot, B.J.Smith, M.L.Smith, A.J.Souers, I.P.Street, H.Yang, J.B.Baell. Quinazoline Sulfonamides As Dual Binders of the Proteins B-Cell Lymphoma 2 and B-Cell Lymphoma Extra Long with Potent Proapoptotic Cell-Based Activity. J.Med.Chem. V. 54 1914 2011.
ISSN: ISSN 0022-2623
PubMed: 21366295
DOI: 10.1021/JM101596E