Chlorine in PDB 6s4n: Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors

The structure of Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors, PDB code: 6s4n was solved by J.Sandmark, A.Jansson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.72 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.433, 109.398, 88.980, 90.00, 90.88, 90.00
R / Rfree (%)	21.5 / 24.5

The binding sites of Chlorine atom in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors (pdb code 6s4n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors, PDB code: 6s4n:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:23.5 occ:1.00 CL1 D:KUW501 0.0 23.5 1.0 C34 D:KUW501 1.7 20.8 1.0 C33 D:KUW501 2.7 21.0 1.0 C25 D:KUW501 2.8 20.0 1.0 C21 D:KUW501 3.0 18.1 1.0 N22 D:KUW501 3.1 18.8 1.0 O D:MET312 3.2 14.0 1.0 OG1 D:THR316 3.6 15.8 1.0 CB D:GLU315 3.7 16.2 1.0 CE1 D:PHE329 3.8 18.3 1.0 CA D:MET312 3.9 14.5 1.0 OG D:SER278 3.9 17.6 1.0 N D:THR316 3.9 15.3 1.0 C D:MET312 4.0 14.2 1.0 C28 D:KUW501 4.0 21.1 1.0 N26 D:KUW501 4.0 20.6 1.0 CB D:MET312 4.2 15.1 1.0 CD1 D:PHE329 4.2 18.5 1.0 C D:GLU315 4.3 15.3 1.0 CG D:MET312 4.4 16.0 1.0 C23 D:KUW501 4.4 17.8 1.0 C27 D:KUW501 4.5 20.8 1.0 CA D:THR316 4.5 15.7 1.0 CB D:SER278 4.5 16.7 1.0 C20 D:KUW501 4.5 17.3 1.0 CA D:GLU315 4.6 15.6 1.0 O D:HOH642 4.6 23.3 1.0 CB D:THR316 4.6 15.7 1.0 CZ D:PHE329 4.8 18.5 1.0 CG D:GLU315 4.8 17.3 1.0 O D:GLU315 4.9 15.5 1.0

Chlorine binding site 2 out of 7 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:52.3 occ:1.00 CL1 D:KUW502 0.0 52.3 1.0 C34 D:KUW502 1.7 51.5 1.0 C33 D:KUW502 2.7 52.6 1.0 C25 D:KUW502 2.7 50.1 1.0 N22 D:KUW502 3.1 46.7 1.0 C23 D:KUW502 3.4 44.9 1.0 C21 D:KUW502 3.7 45.0 1.0 N26 D:KUW502 4.0 52.2 1.0 C28 D:KUW502 4.0 53.5 1.0 C27 D:KUW502 4.5 53.6 1.0 C24 D:KUW502 4.8 43.1 1.0 C20 D:KUW502 5.0 42.7 1.0

Chlorine binding site 3 out of 7 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:57.8 occ:1.00 CL1 D:KUW503 0.0 57.8 1.0 C34 D:KUW503 1.7 55.4 1.0 C33 D:KUW503 2.7 55.3 1.0 C25 D:KUW503 2.7 54.0 1.0 N22 D:KUW503 3.0 52.5 1.0 C23 D:KUW503 3.3 51.0 1.0 CD1 D:LEU304 3.5 21.5 1.0 CE2 D:PHE292 3.6 21.3 1.0 CG1 D:VAL283 3.8 21.0 1.0 CG D:LYS287 3.9 27.0 1.0 N26 D:KUW503 4.0 55.4 1.0 CE D:LYS287 4.0 30.4 1.0 C28 D:KUW503 4.0 55.7 1.0 NZ D:LYS287 4.0 32.2 1.0 CZ D:PHE292 4.3 21.0 1.0 O D:VAL283 4.3 21.2 1.0 C21 D:KUW503 4.4 50.4 1.0 C27 D:KUW503 4.5 54.8 1.0 CD2 D:PHE292 4.5 21.2 1.0 NE2 D:GLN300 4.6 20.9 1.0 CD D:LYS287 4.6 28.7 1.0 CB D:VAL283 4.7 21.0 1.0 C24 D:KUW503 4.7 49.6 1.0 CA D:VAL283 4.8 20.9 1.0 CG D:LEU304 4.9 20.9 1.0 C D:VAL283 4.9 21.2 1.0 CG2 D:VAL283 5.0 21.2 1.0 CB D:ALA286 5.0 20.5 1.0 N D:LYS287 5.0 21.8 1.0

Chlorine binding site 4 out of 7 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:27.2 occ:1.00 CL1 A:KUW501 0.0 27.2 1.0 C34 A:KUW501 1.7 23.1 1.0 C33 A:KUW501 2.7 23.3 1.0 C25 A:KUW501 2.8 21.6 1.0 C21 A:KUW501 3.1 19.4 1.0 O A:MET312 3.1 15.1 1.0 N22 A:KUW501 3.1 20.4 1.0 OG1 A:THR316 3.5 19.0 1.0 CB A:GLU315 3.7 18.2 1.0 CA A:MET312 3.7 14.7 1.0 CE1 A:PHE329 3.8 27.2 1.0 C A:MET312 3.8 14.8 1.0 OG A:SER278 3.9 19.2 1.0 CB A:MET312 4.0 15.1 1.0 N A:THR316 4.0 17.8 1.0 C28 A:KUW501 4.0 23.6 1.0 N26 A:KUW501 4.0 21.9 1.0 CG A:MET312 4.2 16.0 1.0 C A:GLU315 4.3 17.8 1.0 CD1 A:PHE329 4.4 27.4 1.0 C27 A:KUW501 4.5 22.6 1.0 C20 A:KUW501 4.5 18.4 1.0 CB A:SER278 4.5 19.1 1.0 C23 A:KUW501 4.5 19.1 1.0 CA A:THR316 4.6 18.3 1.0 CA A:GLU315 4.6 17.4 1.0 CB A:THR316 4.6 18.8 1.0 O A:HOH647 4.7 22.8 1.0 CZ A:PHE329 4.7 26.9 1.0 CG A:GLU315 4.8 18.6 1.0 O A:GLU315 5.0 18.0 1.0

Chlorine binding site 5 out of 7 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:26.5 occ:1.00 CL1 B:KUW501 0.0 26.5 1.0 C34 B:KUW501 1.7 22.9 1.0 C33 B:KUW501 2.7 24.1 1.0 C25 B:KUW501 2.8 22.0 1.0 C21 B:KUW501 3.1 19.6 1.0 N22 B:KUW501 3.1 20.6 1.0 O B:MET312 3.2 15.5 1.0 OG1 B:THR316 3.6 16.3 1.0 CE1 B:PHE329 3.7 22.6 1.0 CB B:GLU315 3.8 19.7 1.0 CA B:MET312 3.8 15.8 1.0 OG B:SER278 3.8 19.2 1.0 C B:MET312 3.9 15.6 1.0 C28 B:KUW501 4.0 24.0 1.0 N B:THR316 4.0 17.2 1.0 N26 B:KUW501 4.0 22.1 1.0 CB B:MET312 4.1 16.8 1.0 CD1 B:PHE329 4.2 23.1 1.0 CG B:MET312 4.3 17.5 1.0 C B:GLU315 4.3 17.4 1.0 CB B:SER278 4.5 18.7 1.0 C27 B:KUW501 4.5 22.9 1.0 C23 B:KUW501 4.5 19.3 1.0 O B:HOH627 4.5 26.6 1.0 CA B:THR316 4.6 17.1 1.0 C20 B:KUW501 4.6 18.6 1.0 CA B:GLU315 4.6 18.3 1.0 CB B:THR316 4.6 16.6 1.0 CZ B:PHE329 4.7 22.7 1.0 CG B:GLU315 4.9 21.4 1.0 O B:GLU315 5.0 16.9 1.0

Chlorine binding site 6 out of 7 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:74.0 occ:1.00 CL1 B:KUW502 0.0 74.0 1.0 C34 B:KUW502 1.7 64.1 1.0 C33 B:KUW502 2.6 64.2 1.0 C25 B:KUW502 2.8 60.4 1.0 C21 B:KUW502 2.9 53.8 1.0 CB B:GLU225 3.0 33.5 1.0 OE1 B:GLU225 3.1 42.2 1.0 OE1 B:GLN229 3.1 31.3 1.0 N22 B:KUW502 3.2 55.8 1.0 CD B:GLU225 3.5 39.1 1.0 CG B:GLU225 3.7 36.1 1.0 C20 B:KUW502 3.8 49.3 1.0 C28 B:KUW502 3.9 64.5 1.0 N26 B:KUW502 3.9 63.2 1.0 CD B:GLN229 4.2 28.2 1.0 CA B:GLU225 4.2 30.7 1.0 C B:GLU225 4.3 29.1 1.0 OE2 B:GLU225 4.3 41.5 1.0 C27 B:KUW502 4.4 64.2 1.0 N B:LEU226 4.5 28.7 1.0 O32 B:KUW502 4.5 67.4 1.0 O B:GLU225 4.6 27.8 1.0 C23 B:KUW502 4.7 53.4 1.0 NE2 B:GLN229 4.9 29.3 1.0 O B:ALA222 4.9 29.0 1.0 C19 B:KUW502 5.0 46.6 1.0

Chlorine binding site 7 out of 7 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:24.8 occ:1.00 CL1 C:KUW501 0.0 24.8 1.0 C34 C:KUW501 1.7 23.0 1.0 C33 C:KUW501 2.7 23.8 1.0 C25 C:KUW501 2.8 22.3 1.0 C21 C:KUW501 3.1 20.9 1.0 N22 C:KUW501 3.2 21.3 1.0 O C:MET312 3.4 15.5 1.0 CB C:GLU315 3.6 20.8 1.0 CE1 C:PHE329 3.6 30.5 1.0 OG1 C:THR316 3.7 18.3 1.0 OG C:SER278 3.9 20.7 1.0 N C:THR316 4.0 19.5 1.0 C28 C:KUW501 4.0 24.3 1.0 N26 C:KUW501 4.0 22.7 1.0 CD1 C:PHE329 4.0 31.2 1.0 CA C:MET312 4.1 15.6 1.0 C C:MET312 4.2 15.7 1.0 C C:GLU315 4.2 19.5 1.0 CB C:MET312 4.4 16.4 1.0 C27 C:KUW501 4.5 22.9 1.0 CA C:GLU315 4.5 19.7 1.0 CA C:THR316 4.5 19.5 1.0 CB C:SER278 4.5 19.6 1.0 C23 C:KUW501 4.5 20.6 1.0 CG C:MET312 4.6 16.9 1.0 C20 C:KUW501 4.6 20.1 1.0 O C:HOH657 4.7 34.1 1.0 CZ C:PHE329 4.7 30.9 1.0 CB C:THR316 4.7 19.1 1.0 CG C:GLU315 4.7 21.7 1.0 O C:GLU315 4.7 20.1 1.0 CD C:ARG319 5.0 25.0 1.0

A.Y.Belorusova, E.Evertsson, D.Hovdal, J.Sandmark, E.Bratt, I.Maxvall, I.G.Schulman, P.Akerblad, E.Lindstedt. Structural Analysis Identifies An Escape Route From the Adverse Lipogenic Effects of Liver X Receptor Ligands Commun Biol 2019.
ISSN: ESSN 2399-3642
DOI: 10.1038/S42003-019-0675-0