Fluorine in PDB 1upw: Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist

The structure of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist, PDB code: 1upw was solved by S.Hoerer, A.Schmid, A.Heckel, R.M.Budzinski, H.Nar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	137.220, 43.276, 51.615, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 29.5

The binding sites of Fluorine atom in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist (pdb code 1upw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist, PDB code: 1upw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:52.0 occ:1.00 F22 A:4441462 0.0 52.0 1.0 C19 A:4441462 1.3 51.8 1.0 F20 A:4441462 2.1 50.3 1.0 F21 A:4441462 2.2 53.0 1.0 C16 A:4441462 2.3 51.6 1.0 N15 A:4441462 2.9 51.0 1.0 CD2 A:LEU313 3.1 8.4 1.0 C23 A:4441462 3.4 43.9 1.0 CG1 A:ILE353 3.6 13.7 1.0 CG A:LEU313 3.6 10.4 1.0 C28 A:4441462 3.7 39.6 1.0 CZ A:PHE349 3.8 11.0 1.0 S12 A:4441462 4.0 57.4 1.0 O13 A:4441462 4.2 57.9 1.0 C24 A:4441462 4.2 39.8 1.0 O14 A:4441462 4.3 57.4 1.0 CE1 A:PHE349 4.3 12.5 1.0 CD1 A:ILE309 4.3 3.6 1.0 CG2 A:ILE353 4.4 11.4 1.0 CD1 A:LEU313 4.5 9.9 1.0 CD1 A:ILE353 4.5 17.6 1.0 CB A:ILE353 4.7 12.0 1.0 C27 A:4441462 4.8 35.3 1.0 CE2 A:PHE349 4.8 10.1 1.0 CB A:LEU313 4.9 8.9 1.0 CA A:LEU313 4.9 9.1 1.0 CG1 A:ILE309 5.0 4.4 1.0

Fluorine binding site 2 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:53.0 occ:1.00 F21 A:4441462 0.0 53.0 1.0 C19 A:4441462 1.3 51.8 1.0 F20 A:4441462 2.1 50.3 1.0 F22 A:4441462 2.2 52.0 1.0 C16 A:4441462 2.3 51.6 1.0 CG2 A:ILE353 2.8 11.4 1.0 CD2 A:LEU313 3.0 8.4 1.0 CG1 A:ILE353 3.4 13.7 1.0 N15 A:4441462 3.5 51.0 1.0 O13 A:4441462 3.6 57.9 1.0 CB A:ILE353 3.8 12.0 1.0 CG2 A:THR316 3.8 14.6 1.0 OG1 A:THR316 3.9 15.2 1.0 CG A:LEU313 4.1 10.4 1.0 S12 A:4441462 4.1 57.4 1.0 CB A:THR316 4.1 15.1 1.0 CA A:LEU313 4.5 9.1 1.0 C23 A:4441462 4.5 43.9 1.0 CD1 A:ILE353 4.7 17.6 1.0 CB A:LEU313 4.8 8.9 1.0 O14 A:4441462 4.8 57.4 1.0 CA A:ILE353 4.8 11.5 1.0

Fluorine binding site 3 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:50.3 occ:1.00 F20 A:4441462 0.0 50.3 1.0 C19 A:4441462 1.3 51.8 1.0 F21 A:4441462 2.1 53.0 1.0 F22 A:4441462 2.1 52.0 1.0 C16 A:4441462 2.4 51.6 1.0 O13 A:4441462 2.6 57.9 1.0 N15 A:4441462 2.7 51.0 1.0 S12 A:4441462 2.8 57.4 1.0 O14 A:4441462 3.0 57.4 1.0 OG1 A:THR316 3.2 15.2 1.0 CD2 A:LEU313 3.5 8.4 1.0 C23 A:4441462 3.7 43.9 1.0 CG A:LEU313 3.8 10.4 1.0 CA A:LEU313 3.8 9.1 1.0 N A:LEU313 3.9 7.9 1.0 O A:MET312 3.9 8.1 1.0 C A:MET312 4.0 7.7 1.0 CB A:THR316 4.1 15.1 1.0 C28 A:4441462 4.1 39.6 1.0 CB A:MET312 4.3 8.5 1.0 CB A:LEU313 4.4 8.9 1.0 C01 A:4441462 4.4 58.6 1.0 CG2 A:THR316 4.4 14.6 1.0 CE A:MET312 4.7 15.7 1.0 CA A:MET312 4.8 7.7 1.0 C24 A:4441462 4.9 39.8 1.0 C A:LEU313 5.0 10.1 1.0 CD1 A:ILE309 5.0 3.6 1.0 CG2 A:ILE353 5.0 11.4 1.0

Fluorine binding site 4 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:26.3 occ:1.00 F36 A:4441462 0.0 26.3 1.0 C34 A:4441462 1.3 26.1 1.0 F37 A:4441462 2.1 26.6 1.0 F35 A:4441462 2.1 26.4 1.0 C33 A:4441462 2.4 27.3 1.0 F40 A:4441462 2.6 24.9 1.0 C26 A:4441462 2.8 31.6 1.0 C38 A:4441462 3.0 25.7 1.0 C25 A:4441462 3.0 35.7 1.0 O42 A:4441462 3.6 23.7 1.0 F41 A:4441462 3.6 27.1 1.0 CB A:PHE271 3.6 7.3 1.0 N A:THR272 3.9 7.5 1.0 C27 A:4441462 4.0 35.3 1.0 C A:PHE271 4.1 7.5 1.0 F39 A:4441462 4.1 25.3 1.0 C24 A:4441462 4.1 39.8 1.0 CA A:THR272 4.4 7.9 1.0 OG1 A:THR272 4.4 9.6 1.0 O A:PHE271 4.5 7.7 1.0 CE1 A:PHE268 4.5 2.0 1.0 CA A:PHE271 4.5 7.5 1.0 CD1 A:PHE268 4.6 2.9 1.0 O A:PHE268 4.7 6.2 1.0 CG A:PHE271 4.7 8.5 1.0 C28 A:4441462 4.9 39.6 1.0 CB A:THR272 4.9 8.2 1.0 C23 A:4441462 5.0 43.9 1.0

Fluorine binding site 5 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:26.6 occ:1.00 F37 A:4441462 0.0 26.6 1.0 C34 A:4441462 1.3 26.1 1.0 F36 A:4441462 2.1 26.3 1.0 F35 A:4441462 2.2 26.4 1.0 C33 A:4441462 2.4 27.3 1.0 C26 A:4441462 2.8 31.6 1.0 O42 A:4441462 2.8 23.7 1.0 C27 A:4441462 3.2 35.3 1.0 CB A:ALA275 3.5 6.4 1.0 C25 A:4441462 3.7 35.7 1.0 C38 A:4441462 3.7 25.7 1.0 CA A:THR272 4.0 7.9 1.0 F40 A:4441462 4.1 24.9 1.0 CD1 A:LEU453 4.1 6.9 1.0 N A:THR272 4.1 7.5 1.0 F41 A:4441462 4.2 27.1 1.0 O A:PHE271 4.2 7.7 1.0 OG1 A:THR272 4.2 9.6 1.0 C28 A:4441462 4.3 39.6 1.0 C A:PHE271 4.3 7.5 1.0 CD2 A:LEU449 4.3 13.6 1.0 CZ3 A:TRP457 4.3 14.1 1.0 C24 A:4441462 4.6 39.8 1.0 F39 A:4441462 4.7 25.3 1.0 CB A:THR272 4.8 8.2 1.0 CB A:PHE271 4.9 7.3 1.0 C23 A:4441462 4.9 43.9 1.0 C A:THR272 5.0 7.8 1.0 O A:THR272 5.0 7.7 1.0

Fluorine binding site 6 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:26.4 occ:1.00 F35 A:4441462 0.0 26.4 1.0 C34 A:4441462 1.3 26.1 1.0 F36 A:4441462 2.1 26.3 1.0 F37 A:4441462 2.2 26.6 1.0 C33 A:4441462 2.3 27.3 1.0 F41 A:4441462 2.6 27.1 1.0 O42 A:4441462 2.7 23.7 1.0 C38 A:4441462 2.8 25.7 1.0 F40 A:4441462 3.1 24.9 1.0 CD2 A:LEU449 3.1 13.6 1.0 C26 A:4441462 3.6 31.6 1.0 CE1 A:PHE268 3.7 2.0 1.0 OG1 A:THR272 3.8 9.6 1.0 F39 A:4441462 4.0 25.3 1.0 C25 A:4441462 4.3 35.7 1.0 CZ A:PHE268 4.4 3.3 1.0 CD1 A:PHE268 4.4 2.9 1.0 CG A:LEU449 4.4 12.3 1.0 C27 A:4441462 4.5 35.3 1.0 CA A:THR272 4.7 7.9 1.0 CD1 A:LEU453 4.8 6.9 1.0 CB A:THR272 4.9 8.2 1.0 N A:THR272 4.9 7.5 1.0 CD2 A:LEU442 4.9 10.0 1.0

Fluorine binding site 7 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:25.3 occ:1.00 F39 A:4441462 0.0 25.3 1.0 C38 A:4441462 1.3 25.7 1.0 F41 A:4441462 2.1 27.1 1.0 F40 A:4441462 2.2 24.9 1.0 C33 A:4441462 2.4 27.3 1.0 C26 A:4441462 2.8 31.6 1.0 O42 A:4441462 2.9 23.7 1.0 C25 A:4441462 3.2 35.7 1.0 CD2 A:HIS435 3.3 4.0 1.0 NE2 A:HIS435 3.4 3.9 1.0 C34 A:4441462 3.7 26.1 1.0 C27 A:4441462 3.8 35.3 1.0 CG A:GLN438 3.8 3.2 1.0 CZ A:PHE349 4.0 11.0 1.0 CE2 A:PHE349 4.0 10.1 1.0 F35 A:4441462 4.0 26.4 1.0 F36 A:4441462 4.1 26.3 1.0 CD1 A:LEU345 4.2 14.0 1.0 CG2 A:VAL439 4.3 2.0 1.0 C24 A:4441462 4.3 39.8 1.0 CB A:GLN438 4.5 2.6 1.0 CG A:HIS435 4.6 5.8 1.0 CE1 A:HIS435 4.7 5.4 1.0 CD2 A:LEU442 4.7 10.0 1.0 CE1 A:PHE349 4.7 12.5 1.0 CD2 A:PHE349 4.7 9.7 1.0 F37 A:4441462 4.7 26.6 1.0 C28 A:4441462 4.8 39.6 1.0 CD2 A:LEU345 4.8 13.9 1.0 O A:HIS435 4.8 5.5 1.0 C23 A:4441462 5.0 43.9 1.0

Fluorine binding site 8 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:24.9 occ:1.00 F40 A:4441462 0.0 24.9 1.0 C38 A:4441462 1.3 25.7 1.0 F41 A:4441462 2.1 27.1 1.0 F39 A:4441462 2.2 25.3 1.0 C33 A:4441462 2.4 27.3 1.0 F36 A:4441462 2.6 26.3 1.0 C34 A:4441462 2.8 26.1 1.0 C25 A:4441462 2.9 35.7 1.0 C26 A:4441462 3.1 31.6 1.0 F35 A:4441462 3.1 26.4 1.0 CD2 A:LEU345 3.5 13.9 1.0 O42 A:4441462 3.5 23.7 1.0 CD1 A:LEU345 3.6 14.0 1.0 CD2 A:LEU442 4.0 10.0 1.0 F37 A:4441462 4.1 26.6 1.0 CG A:LEU345 4.2 12.7 1.0 C24 A:4441462 4.3 39.8 1.0 C27 A:4441462 4.4 35.3 1.0 CE1 A:PHE268 4.5 2.0 1.0 CD1 A:PHE268 4.7 2.9 1.0 CG A:GLN438 4.8 3.2 1.0 CE2 A:PHE349 5.0 10.1 1.0

Fluorine binding site 9 out of 9 in the Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the Human Liver X Receptor Beta Ligand Binding Domain in Complex with A Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1462 b:27.1 occ:1.00 F41 A:4441462 0.0 27.1 1.0 C38 A:4441462 1.3 25.7 1.0 F39 A:4441462 2.1 25.3 1.0 F40 A:4441462 2.1 24.9 1.0 C33 A:4441462 2.3 27.3 1.0 O42 A:4441462 2.6 23.7 1.0 F35 A:4441462 2.6 26.4 1.0 C34 A:4441462 3.0 26.1 1.0 CD2 A:LEU442 3.3 10.0 1.0 F36 A:4441462 3.6 26.3 1.0 CG2 A:VAL439 3.6 2.0 1.0 C26 A:4441462 3.6 31.6 1.0 F37 A:4441462 4.2 26.6 1.0 NE2 A:HIS435 4.2 3.9 1.0 C25 A:4441462 4.3 35.7 1.0 CE1 A:PHE268 4.3 2.0 1.0 CD2 A:LEU449 4.6 13.6 1.0 CA A:VAL439 4.6 2.2 1.0 CD2 A:HIS435 4.6 4.0 1.0 CG A:GLN438 4.7 3.2 1.0 C27 A:4441462 4.7 35.3 1.0 CB A:VAL439 4.7 2.1 1.0 CG A:LEU442 4.8 11.0 1.0 N A:VAL439 4.9 2.2 1.0 CD2 A:LEU345 4.9 13.9 1.0 O A:GLN438 4.9 2.0 1.0

S.Hoerer, A.Schmid, A.Heckel, R.M.Budzinski, H.Nar. Crystal Structure of the Human Liver X Receptor Beta Ligand-Binding Domain in Complex with A Synthetic Agonist J.Mol.Biol. V. 334 853 2003.
ISSN: ISSN 0022-2836
PubMed: 14643652
DOI: 10.1016/J.JMB.2003.10.033