Fluorine in PDB 6s4t: 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: 6s4t 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)	62.02 / 2.00
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	135.275, 135.275, 69.734, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23.8

The binding sites of Fluorine atom in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors (pdb code 6s4t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors, PDB code: 6s4t:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F501 b:39.1 occ:1.00 F1 A:KVB501 0.0 39.1 1.0 C4 A:KVB501 1.4 34.5 1.0 F2 A:KVB501 2.2 37.8 1.0 F3 A:KVB501 2.3 35.5 1.0 C36 A:KVB501 2.4 33.6 1.0 C37 A:KVB501 2.7 31.9 1.0 CD1 A:LEU442 3.3 57.8 1.0 CD2 A:LEU449 3.4 50.3 1.0 C35 A:KVB501 3.7 32.2 1.0 CG A:LEU449 4.0 50.0 1.0 C38 A:KVB501 4.1 30.7 1.0 N34 A:KVB501 4.2 33.6 1.0 CZ A:PHE268 4.2 39.1 1.0 CD1 A:LEU449 4.3 50.5 1.0 CG A:LEU442 4.3 56.6 1.0 CD2 A:LEU345 4.4 46.3 1.0 CG2 A:VAL439 4.4 41.2 1.0 CE1 A:PHE268 4.4 40.2 1.0 CG A:GLN438 4.6 39.0 1.0 C30 A:KVB501 4.8 30.7 1.0 CD2 A:LEU442 4.9 55.4 1.0 CA A:VAL439 4.9 41.0 1.0 C39 A:KVB501 4.9 31.3 1.0 NE2 A:HIS435 5.0 29.7 1.0

Fluorine binding site 2 out of 6 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F501 b:37.8 occ:1.00 F2 A:KVB501 0.0 37.8 1.0 C4 A:KVB501 1.4 34.5 1.0 F1 A:KVB501 2.2 39.1 1.0 F3 A:KVB501 2.3 35.5 1.0 C36 A:KVB501 2.4 33.6 1.0 N34 A:KVB501 2.7 33.6 1.0 C35 A:KVB501 2.8 32.2 1.0 NE2 A:HIS435 3.4 29.7 1.0 C37 A:KVB501 3.5 31.9 1.0 CD2 A:HIS435 3.6 29.9 1.0 CG A:GLN438 3.6 39.0 1.0 C33 A:KVB501 3.8 32.0 1.0 C30 A:KVB501 4.2 30.7 1.0 CG2 A:VAL439 4.2 41.2 1.0 CD2 A:LEU345 4.2 46.3 1.0 CE2 A:PHE349 4.3 43.7 1.0 CE1 A:HIS435 4.5 29.6 1.0 CB A:GLN438 4.6 38.9 1.0 C38 A:KVB501 4.6 30.7 1.0 CD A:GLN438 4.7 39.2 1.0 CG A:HIS435 4.8 29.9 1.0 CZ A:PHE349 4.8 42.6 1.0 CD2 A:PHE349 4.9 44.3 1.0 N A:VAL439 4.9 40.0 1.0 C39 A:KVB501 4.9 31.3 1.0 C32 A:KVB501 4.9 31.8 1.0 O A:HIS435 5.0 31.3 1.0 CZ3 A:TRP457 5.0 32.5 1.0

Fluorine binding site 3 out of 6 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F501 b:35.5 occ:1.00 F3 A:KVB501 0.0 35.5 1.0 C4 A:KVB501 1.4 34.5 1.0 F2 A:KVB501 2.3 37.8 1.0 F1 A:KVB501 2.3 39.1 1.0 C36 A:KVB501 2.4 33.6 1.0 NE2 A:HIS435 3.1 29.7 1.0 CE3 A:TRP457 3.2 32.9 1.0 C35 A:KVB501 3.2 32.2 1.0 N34 A:KVB501 3.2 33.6 1.0 CZ3 A:TRP457 3.3 32.5 1.0 C37 A:KVB501 3.4 31.9 1.0 CD2 A:LEU449 3.5 50.3 1.0 CG2 A:VAL439 3.5 41.2 1.0 CE1 A:HIS435 3.8 29.6 1.0 CD1 A:LEU449 3.9 50.5 1.0 CD2 A:HIS435 4.1 29.9 1.0 CG A:LEU449 4.2 50.0 1.0 CD2 A:TRP457 4.3 34.3 1.0 C33 A:KVB501 4.4 32.0 1.0 C30 A:KVB501 4.5 30.7 1.0 CH2 A:TRP457 4.5 32.0 1.0 C38 A:KVB501 4.7 30.7 1.0 CB A:VAL439 4.8 41.6 1.0 ND1 A:HIS435 5.0 29.8 1.0

Fluorine binding site 4 out of 6 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F502 b:27.9 occ:1.00 F1 A:KVB502 0.0 27.9 1.0 C4 A:KVB502 1.4 27.0 1.0 F3 A:KVB502 2.2 26.6 1.0 F2 A:KVB502 2.3 29.2 1.0 C36 A:KVB502 2.4 25.1 1.0 N34 A:KVB502 2.9 23.1 1.0 C35 A:KVB502 3.0 23.5 1.0 C37 A:KVB502 3.5 24.9 1.0 C33 A:KVB502 4.1 22.6 1.0 C30 A:KVB502 4.4 23.4 1.0 C38 A:KVB502 4.7 24.9 1.0

Fluorine binding site 5 out of 6 in the Lxrbeta Ligand Binding Domain in Comlpex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F502 b:29.2 occ:1.00 F2 A:KVB502 0.0 29.2 1.0 C4 A:KVB502 1.4 27.0 1.0 F3 A:KVB502 2.2 26.6 1.0 F1 A:KVB502 2.3 27.9 1.0 C36 A:KVB502 2.4 25.1 1.0 C37 A:KVB502 2.7 24.9 1.0 C35 A:KVB502 3.7 23.5 1.0 C38 A:KVB502 4.1 24.9 1.0 N34 A:KVB502 4.3 23.1 1.0 C30 A:KVB502 4.8 23.4 1.0 C39 A:KVB502 5.0 23.6 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F502 b:26.6 occ:1.00 F3 A:KVB502 0.0 26.6 1.0 C4 A:KVB502 1.4 27.0 1.0 F1 A:KVB502 2.2 27.9 1.0 F2 A:KVB502 2.2 29.2 1.0 C36 A:KVB502 2.3 25.1 1.0 C35 A:KVB502 3.0 23.5 1.0 N34 A:KVB502 3.0 23.1 1.0 C37 A:KVB502 3.4 24.9 1.0 CD1 A:ILE301 3.4 27.8 1.0 CG2 A:ILE301 3.7 24.9 1.0 CG1 A:ILE301 4.0 25.2 1.0 C33 A:KVB502 4.2 22.6 1.0 C30 A:KVB502 4.3 23.4 1.0 CB A:ILE301 4.4 24.8 1.0 C38 A:KVB502 4.6 24.9 1.0 C39 A:KVB502 4.9 23.6 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