Chlorine in PDB 6uvc: Crystal Structure of Bcl-Xl Bound to Compound 8: (R)-3-(Benzylthio)-2- (3-(2-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)-1,2,3,4- Tetrahydroisoquinoline-6-Carbonyl)-3-(4-Methylbenzyl)Ureido)Propanoic Acid

The structure of Crystal Structure of Bcl-Xl Bound to Compound 8: (R)-3-(Benzylthio)-2- (3-(2-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)-1,2,3,4- Tetrahydroisoquinoline-6-Carbonyl)-3-(4-Methylbenzyl)Ureido)Propanoic Acid, PDB code: 6uvc was solved by M.J.Roy, R.Birkinshaw, G.Lessene, P.E.Czabotar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.55 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.437, 71.496, 111.324, 90, 90, 90
R / Rfree (%)	18.3 / 20.7

The binding sites of Chlorine atom in the Crystal Structure of Bcl-Xl Bound to Compound 8: (R)-3-(Benzylthio)-2- (3-(2-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)-1,2,3,4- Tetrahydroisoquinoline-6-Carbonyl)-3-(4-Methylbenzyl)Ureido)Propanoic Acid (pdb code 6uvc). 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 Compound 8: (R)-3-(Benzylthio)-2- (3-(2-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)-1,2,3,4- Tetrahydroisoquinoline-6-Carbonyl)-3-(4-Methylbenzyl)Ureido)Propanoic Acid, PDB code: 6uvc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Bcl-Xl Bound to Compound 8: (R)-3-(Benzylthio)-2- (3-(2-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)-1,2,3,4- Tetrahydroisoquinoline-6-Carbonyl)-3-(4-Methylbenzyl)Ureido)Propanoic Acid


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 Compound 8: (R)-3-(Benzylthio)-2- (3-(2-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)-1,2,3,4- Tetrahydroisoquinoline-6-Carbonyl)-3-(4-Methylbenzyl)Ureido)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:48.6 occ:1.00 CL3 A:XOY301 0.0 48.6 1.0 C3 A:XOY301 1.7 38.9 1.0 C2 A:XOY301 2.7 32.5 1.0 C4 A:XOY301 2.7 39.3 1.0 O A:HOH516 3.0 62.5 1.0 N A:PHE146 3.7 24.4 1.0 CA A:PHE146 3.7 23.8 1.0 C A:SER145 3.8 25.7 1.0 O A:SER145 3.9 23.7 1.0 CE2 A:PHE97 4.0 32.2 1.0 C1 A:XOY301 4.0 31.4 1.0 C5 A:XOY301 4.0 38.2 1.0 CB A:PHE105 4.1 41.6 1.0 CB A:SER145 4.1 27.6 1.0 CB A:PHE146 4.2 24.6 1.0 CD1 A:PHE105 4.3 43.5 1.0 O A:HOH500 4.3 52.1 1.0 N A:PHE105 4.5 41.0 1.0 O A:ALA142 4.5 25.9 1.0 C6 A:XOY301 4.5 36.8 1.0 CA A:PHE105 4.5 40.5 1.0 CA A:SER145 4.6 23.5 1.0 CG A:PHE105 4.6 42.0 1.0 CB A:ALA149 4.7 30.3 1.0 CZ A:PHE97 4.8 30.9 1.0 CD2 A:PHE97 4.9 29.3 1.0 CB A:ALA104 4.9 43.7 1.0 CD1 A:PHE146 5.0 30.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Bcl-Xl Bound to Compound 8: (R)-3-(Benzylthio)-2- (3-(2-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)-1,2,3,4- Tetrahydroisoquinoline-6-Carbonyl)-3-(4-Methylbenzyl)Ureido)Propanoic Acid


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 Compound 8: (R)-3-(Benzylthio)-2- (3-(2-((4'-Chloro-[1,1'-Biphenyl]-2-Yl)Methyl)-1,2,3,4- Tetrahydroisoquinoline-6-Carbonyl)-3-(4-Methylbenzyl)Ureido)Propanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:52.3 occ:1.00 CL3 B:XOY301 0.0 52.3 1.0 C3 B:XOY301 1.7 48.2 1.0 C2 B:XOY301 2.7 44.7 1.0 C4 B:XOY301 2.7 48.9 1.0 CD2 B:PHE105 3.3 54.0 1.0 CE2 B:PHE105 3.7 57.1 1.0 N B:PHE146 4.0 33.3 1.0 CA B:PHE146 4.0 32.9 1.0 C1 B:XOY301 4.0 45.5 1.0 C5 B:XOY301 4.0 49.7 1.0 C B:SER145 4.0 34.6 1.0 CG B:PHE105 4.0 52.1 1.0 O B:SER145 4.1 31.6 1.0 CE2 B:PHE97 4.1 42.4 1.0 CD2 B:LEU108 4.2 59.7 1.0 CB B:SER145 4.3 34.1 1.0 CA B:PHE105 4.4 48.1 1.0 CB B:PHE105 4.5 49.8 1.0 CB B:PHE146 4.5 35.1 1.0 C6 B:XOY301 4.5 49.3 1.0 CB B:ALA149 4.6 36.3 1.0 CZ B:PHE105 4.7 55.3 1.0 O B:ALA142 4.8 35.7 1.0 CA B:SER145 4.8 31.0 1.0 CD2 B:PHE97 5.0 39.7 1.0 CZ B:PHE97 5.0 41.4 1.0 CD1 B:PHE105 5.0 56.0 1.0

M.J.Roy, A.Vom, T.Okamoto, B.J.Smith, R.W.Birkinshaw, S.Marcuccio, J.B.Baell, H.Yang, H.Abdo, D.C.S.Huang, P.M.Colman, P.E.Czabotar, G.Lessene. Structure-Guided Development of Potent Benzoylurea Inhibitors of Bcl-Xl and Bcl-2 J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.0C01771