Chlorine in PDB 2w3l: Crystal Structure of Chimaeric BCL2-Xl and Phenyl Tetrahydroisoquinoline Amide Complex

The structure of Crystal Structure of Chimaeric BCL2-Xl and Phenyl Tetrahydroisoquinoline Amide Complex, PDB code: 2w3l was solved by J.Porter, A.Payne, B.De Candole, D.Ford, B.Hutchinson, G.Trevitt, J.Turner, C.Edwards, C.Watkins, I.Whitcombe, J.Davis, C.Stubberfield, M.Fisher, M.Lamers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.000, 68.320, 70.670, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 25.8

The binding sites of Chlorine atom in the Crystal Structure of Chimaeric BCL2-Xl and Phenyl Tetrahydroisoquinoline Amide Complex (pdb code 2w3l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Chimaeric BCL2-Xl and Phenyl Tetrahydroisoquinoline Amide Complex, PDB code: 2w3l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Chimaeric BCL2-Xl and Phenyl Tetrahydroisoquinoline Amide Complex


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 Chimaeric BCL2-Xl and Phenyl Tetrahydroisoquinoline Amide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1166 b:34.0 occ:1.00 CL1 A:DRO1166 0.0 34.0 1.0 CAI A:DRO1166 1.7 33.0 1.0 CAH A:DRO1166 2.8 33.1 1.0 CAJ A:DRO1166 2.8 31.8 1.0 OBC A:DRO1166 3.3 38.4 1.0 CBA A:DRO1166 3.4 32.4 1.0 CAK A:DRO1166 3.4 31.9 1.0 O A:GLU95 3.5 29.0 1.0 C A:GLU95 3.6 28.4 1.0 N A:LEU96 3.6 26.8 1.0 CA A:LEU96 3.6 25.0 1.0 CB A:GLU95 3.8 29.3 1.0 NAG A:DRO1166 3.9 32.0 1.0 NAF A:DRO1166 3.9 30.8 1.0 CA A:GLU95 4.4 29.7 1.0 NBB A:DRO1166 4.6 32.1 1.0 CB A:LEU96 4.6 24.2 1.0 C A:LEU96 4.7 24.6 1.0 OE1 A:GLU95 4.7 42.0 1.0 O A:LEU96 4.8 24.9 1.0 CD1 A:LEU96 4.8 18.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Chimaeric BCL2-Xl and Phenyl Tetrahydroisoquinoline Amide Complex


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 Chimaeric BCL2-Xl and Phenyl Tetrahydroisoquinoline Amide Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1164 b:33.5 occ:1.00 CL1 B:DRO1164 0.0 33.5 1.0 CAI B:DRO1164 1.7 31.6 1.0 CAJ B:DRO1164 2.8 30.3 1.0 CAH B:DRO1164 2.8 30.8 1.0 OBC B:DRO1164 3.1 32.3 1.0 CAK B:DRO1164 3.3 25.6 1.0 CBA B:DRO1164 3.3 29.2 1.0 O B:GLU95 3.7 24.4 1.0 C B:GLU95 3.7 24.5 1.0 N B:LEU96 3.8 23.6 1.0 CA B:LEU96 3.8 21.8 1.0 CB B:GLU95 3.8 26.3 1.0 NAF B:DRO1164 3.9 29.4 1.0 NAG B:DRO1164 3.9 29.4 1.0 CA B:GLU95 4.4 24.8 1.0 CB B:LEU96 4.5 19.6 1.0 NBB B:DRO1164 4.5 28.3 1.0 OE1 B:GLU95 4.7 37.6 1.0 CD1 B:LEU96 4.8 14.0 1.0 C B:LEU96 4.9 21.3 1.0 O B:VAL92 4.9 23.8 1.0

J.Porter, A.Payne, B.De Candole, D.Ford, B.Hutchinson, G.Trevitt, J.Turner, C.Edwards, C.Watkins, I.Whitcombe, J.Davis, C.Stubberfield. Tetrahydroisoquinoline Amide Substituted Phenyl Pyrazoles As Selective Bcl-2 Inhibitors. Bioorg.Med.Chem.Lett. V. 19 230 2009.
ISSN: ISSN 0960-894X
PubMed: 19027294
DOI: 10.1016/J.BMCL.2008.10.113