Chlorine in PDB 3spf: Crystal Structure of Bcl-Xl Bound to BM501

The structure of Crystal Structure of Bcl-Xl Bound to BM501, PDB code: 3spf was solved by J.L.Meagher, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.70
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	103.748, 103.748, 35.320, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 20.4

The binding sites of Chlorine atom in the Crystal Structure of Bcl-Xl Bound to BM501 (pdb code 3spf). 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 Bcl-Xl Bound to BM501, PDB code: 3spf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Bcl-Xl Bound to BM501


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 Bound to BM501 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:29.4 occ:0.50 CLAE A:B50501 0.0 29.4 0.5 CLAE A:B50501 1.2 24.5 0.5 CBB A:B50501 1.7 29.7 0.5 CBB A:B50501 2.5 25.9 0.5 CAL A:B50501 2.7 29.3 0.5 CAK A:B50501 2.7 32.1 0.5 CAK A:B50501 3.0 28.5 0.5 CE2 A:PHE105 3.4 25.6 1.0 CZ A:PHE105 3.4 22.6 1.0 CA A:PHE146 3.7 13.3 1.0 CE1 A:PHE105 3.7 24.4 1.0 CD2 A:PHE105 3.7 24.4 1.0 CAL A:B50501 3.7 25.8 0.5 CD2 A:LEU108 3.8 43.0 1.0 CB A:ALA149 3.9 16.7 1.0 CD1 A:PHE105 3.9 24.2 1.0 CG A:PHE105 3.9 23.5 1.0 N A:PHE146 4.0 13.6 1.0 CAN A:B50501 4.0 30.3 0.5 CAM A:B50501 4.0 33.1 0.5 O A:SER145 4.0 14.9 1.0 C A:SER145 4.1 15.7 1.0 CB A:PHE146 4.3 14.7 1.0 CAM A:B50501 4.4 31.7 0.5 CD1 A:PHE146 4.5 19.8 1.0 CBC A:B50501 4.5 34.3 0.5 CB A:SER145 4.8 14.6 1.0 CE1 A:PHE97 4.8 19.7 1.0 C A:PHE146 4.8 15.9 1.0 CA A:PHE105 4.8 26.0 1.0 CAN A:B50501 4.9 30.9 0.5 O A:PHE146 4.9 15.2 1.0 CB A:PHE105 4.9 25.5 1.0 CG A:PHE146 4.9 16.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Bcl-Xl Bound to BM501


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 Bound to BM501 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:24.5 occ:0.50 CLAE A:B50501 0.0 24.5 0.5 CLAE A:B50501 1.2 29.4 0.5 CBB A:B50501 1.4 29.7 0.5 CAL A:B50501 1.7 29.3 0.5 CBB A:B50501 1.7 25.9 0.5 CAK A:B50501 2.6 28.5 0.5 CAL A:B50501 2.7 25.8 0.5 CAK A:B50501 2.7 32.1 0.5 CAN A:B50501 3.1 30.3 0.5 CA A:PHE146 3.4 13.3 1.0 N A:PHE146 3.4 13.6 1.0 CB A:PHE146 3.7 14.7 1.0 CAM A:B50501 3.8 33.1 0.5 CZ A:PHE105 3.8 22.6 1.0 C A:SER145 3.8 15.7 1.0 CBC A:B50501 3.9 34.3 0.5 CAM A:B50501 3.9 31.7 0.5 CE1 A:PHE105 4.0 24.4 1.0 CAN A:B50501 4.0 30.9 0.5 CE1 A:PHE97 4.0 19.7 1.0 O A:SER145 4.1 14.9 1.0 O A:ALA142 4.1 14.1 1.0 CE2 A:PHE105 4.1 25.6 1.0 CB A:SER145 4.2 14.6 1.0 CD1 A:PHE146 4.4 19.8 1.0 CBC A:B50501 4.5 35.5 0.5 CD1 A:PHE105 4.5 24.2 1.0 CG A:PHE146 4.6 16.6 1.0 CD2 A:LEU108 4.6 43.0 1.0 CD2 A:PHE105 4.6 24.4 1.0 CA A:SER145 4.7 12.7 1.0 CZ A:PHE97 4.7 20.4 1.0 C A:PHE146 4.8 15.9 1.0 CG A:PHE105 4.8 23.5 1.0 CB A:ALA149 4.8 16.7 1.0 CD1 A:PHE97 4.9 19.5 1.0

H.Zhou, J.Chen, J.L.Meagher, C.Y.Yang, A.Aguilar, L.Liu, L.Bai, X.Cong, Q.Cai, X.Fang, J.A.Stuckey, S.Wang. Design of Bcl-2 and Bcl-Xl Inhibitors with Subnanomolar Binding Affinities Based Upon A New Scaffold. J.Med.Chem. V. 55 4664 2012.
ISSN: ISSN 0022-2623
PubMed: 22448988
DOI: 10.1021/JM300178U