Fluorine in PDB 1pqc: Human Lxr Beta Hormone Receptor Complexed with T0901317

The structure of Human Lxr Beta Hormone Receptor Complexed with T0901317, PDB code: 1pqc was solved by M.Farnegardh, T.Bonn, S.Sun, J.Ljunggren, H.Ahola, A.Wilhelmsson, J.-A.Gustafsson, M.Carlquist, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.722, 103.262, 176.002, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 26.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 36;

Binding sites:

The binding sites of Fluorine atom in the Human Lxr Beta Hormone Receptor Complexed with T0901317 (pdb code 1pqc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 36 binding sites of Fluorine where determined in the Human Lxr Beta Hormone Receptor Complexed with T0901317, PDB code: 1pqc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:29.5 occ:1.00 F22 A:4441500 0.0 29.5 1.0 C19 A:4441500 1.3 29.0 1.0 F20 A:4441500 2.2 30.6 1.0 F21 A:4441500 2.2 28.5 1.0 C16 A:4441500 2.3 29.0 1.0 CG2 A:ILE353 3.4 24.4 1.0 OG1 A:THR316 3.5 24.4 1.0 N15 A:4441500 3.6 30.0 1.0 CD2 A:LEU313 3.8 20.2 1.0 CG2 A:THR316 3.8 26.4 1.0 CG1 A:ILE353 3.8 24.7 1.0 CB A:THR316 3.9 26.0 1.0 CB A:ILE353 4.3 23.9 1.0 CD1 A:ILE353 4.3 28.0 1.0 C23 A:4441500 4.4 24.0 1.0 CG A:LEU313 4.5 20.0 1.0 O A:MET312 4.6 19.6 1.0 CA A:LEU313 4.7 19.7 1.0 CE2 A:PHE340 4.8 28.9 1.0 C28 A:4441500 4.9 21.9 1.0 S12 A:4441500 4.9 36.5 1.0 O14 A:4441500 5.0 38.8 1.0

Fluorine binding site 2 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:28.5 occ:1.00 F21 A:4441500 0.0 28.5 1.0 C19 A:4441500 1.3 29.0 1.0 F20 A:4441500 2.1 30.6 1.0 F22 A:4441500 2.2 29.5 1.0 C16 A:4441500 2.4 29.0 1.0 N15 A:4441500 2.8 30.0 1.0 O A:MET312 3.5 19.6 1.0 OG1 A:THR316 3.6 24.4 1.0 C A:MET312 3.6 19.3 1.0 CB A:MET312 3.6 19.4 1.0 C23 A:4441500 3.6 24.0 1.0 CG A:LEU313 3.8 20.0 1.0 N A:LEU313 3.8 19.7 1.0 CD2 A:LEU313 3.9 20.2 1.0 CA A:LEU313 3.9 19.7 1.0 C24 A:4441500 4.0 22.1 1.0 S12 A:4441500 4.1 36.5 1.0 O14 A:4441500 4.1 38.8 1.0 CA A:MET312 4.3 19.1 1.0 CD1 A:ILE309 4.3 19.6 1.0 O A:ILE309 4.4 18.7 1.0 CB A:THR316 4.5 26.0 1.0 CB A:LEU313 4.5 19.7 1.0 C28 A:4441500 4.7 21.9 1.0 CG A:MET312 4.8 21.6 1.0 CD1 A:LEU313 4.9 20.7 1.0

Fluorine binding site 3 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:30.6 occ:1.00 F20 A:4441500 0.0 30.6 1.0 C19 A:4441500 1.3 29.0 1.0 F21 A:4441500 2.1 28.5 1.0 F22 A:4441500 2.2 29.5 1.0 C16 A:4441500 2.3 29.0 1.0 N15 A:4441500 3.0 30.0 1.0 C23 A:4441500 3.0 24.0 1.0 CZ A:PHE349 3.3 24.6 1.0 C24 A:4441500 3.5 22.1 1.0 C28 A:4441500 3.6 21.9 1.0 CE2 A:PHE349 3.9 24.6 1.0 CD1 A:ILE309 4.2 19.6 1.0 CE1 A:PHE349 4.2 26.1 1.0 CD2 A:LEU313 4.3 20.2 1.0 CG1 A:ILE353 4.3 24.7 1.0 C25 A:4441500 4.4 19.9 1.0 C27 A:4441500 4.4 19.7 1.0 CD1 A:ILE353 4.4 28.0 1.0 CG A:LEU313 4.6 20.0 1.0 S12 A:4441500 4.7 36.5 1.0 C26 A:4441500 4.8 17.6 1.0 CG2 A:ILE353 4.9 24.4 1.0

Fluorine binding site 4 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:16.3 occ:1.00 F36 A:4441500 0.0 16.3 1.0 C34 A:4441500 1.4 16.8 1.0 F35 A:4441500 2.2 17.7 1.0 F37 A:4441500 2.2 17.9 1.0 C33 A:4441500 2.4 16.5 1.0 O42 A:4441500 2.7 14.9 1.0 F41 A:4441500 2.7 16.2 1.0 C38 A:4441500 2.9 17.2 1.0 CD1 A:LEU442 2.9 28.0 1.0 F39 A:4441500 3.5 16.8 1.0 C26 A:4441500 3.8 17.6 1.0 CG A:GLN438 3.9 21.9 1.0 CG2 A:VAL439 4.0 22.8 1.0 F40 A:4441500 4.1 16.2 1.0 NE2 A:HIS435 4.3 18.0 1.0 CG A:LEU442 4.3 27.7 1.0 CA A:VAL439 4.5 23.1 1.0 CD2 A:LEU449 4.5 23.3 1.0 C27 A:4441500 4.5 19.7 1.0 CE1 A:PHE268 4.5 17.3 1.0 N A:VAL439 4.5 22.6 1.0 CD2 A:LEU345 4.6 29.3 1.0 C A:GLN438 4.7 22.8 1.0 CB A:GLN438 4.7 22.2 1.0 CD2 A:HIS435 4.8 18.9 1.0 O A:GLN438 4.8 23.2 1.0 C25 A:4441500 4.8 19.9 1.0 CB A:VAL439 4.8 22.8 1.0 CD A:GLN438 4.9 21.2 1.0

Fluorine binding site 5 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:17.9 occ:1.00 F37 A:4441500 0.0 17.9 1.0 C34 A:4441500 1.3 16.8 1.0 F35 A:4441500 2.1 17.7 1.0 F36 A:4441500 2.2 16.3 1.0 C33 A:4441500 2.3 16.5 1.0 O42 A:4441500 2.9 14.9 1.0 C26 A:4441500 2.9 17.6 1.0 CE2 A:PHE349 3.2 24.6 1.0 CD2 A:HIS435 3.3 18.9 1.0 CG A:GLN438 3.3 21.9 1.0 NE2 A:HIS435 3.4 18.0 1.0 C27 A:4441500 3.4 19.7 1.0 C38 A:4441500 3.7 17.2 1.0 C25 A:4441500 3.8 19.9 1.0 CD2 A:PHE349 3.9 25.0 1.0 CB A:GLN438 4.0 22.2 1.0 CZ A:PHE349 4.0 24.6 1.0 F39 A:4441500 4.1 16.8 1.0 F41 A:4441500 4.2 16.2 1.0 CG A:HIS435 4.5 18.6 1.0 C28 A:4441500 4.6 21.9 1.0 CD A:GLN438 4.6 21.2 1.0 CD1 A:LEU345 4.6 30.2 1.0 CD2 A:LEU345 4.6 29.3 1.0 CE1 A:HIS435 4.6 18.3 1.0 CD1 A:LEU442 4.7 28.0 1.0 O A:HIS435 4.7 20.0 1.0 F40 A:4441500 4.7 16.2 1.0 CG2 A:VAL439 4.8 22.8 1.0 C24 A:4441500 4.9 22.1 1.0 CG A:PHE349 5.0 24.4 1.0

Fluorine binding site 6 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:17.7 occ:1.00 F35 A:4441500 0.0 17.7 1.0 C34 A:4441500 1.3 16.8 1.0 F37 A:4441500 2.1 17.9 1.0 F36 A:4441500 2.2 16.3 1.0 C33 A:4441500 2.4 16.5 1.0 F39 A:4441500 2.6 16.8 1.0 C38 A:4441500 2.8 17.2 1.0 CD2 A:LEU345 3.0 29.3 1.0 C26 A:4441500 3.0 17.6 1.0 C27 A:4441500 3.0 19.7 1.0 F41 A:4441500 3.3 16.2 1.0 CD1 A:LEU345 3.6 30.2 1.0 O42 A:4441500 3.6 14.9 1.0 CG A:LEU345 3.9 29.9 1.0 CD1 A:LEU442 4.1 28.0 1.0 F40 A:4441500 4.1 16.2 1.0 CG A:GLN438 4.1 21.9 1.0 C28 A:4441500 4.4 21.9 1.0 C25 A:4441500 4.4 19.9 1.0 CE2 A:PHE349 4.5 24.6 1.0 CE1 A:PHE268 4.5 17.3 1.0 CD A:GLN438 4.9 21.2 1.0 CD2 A:PHE349 4.9 25.0 1.0

Fluorine binding site 7 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:16.8 occ:1.00 F39 A:4441500 0.0 16.8 1.0 C38 A:4441500 1.4 17.2 1.0 F41 A:4441500 2.1 16.2 1.0 F40 A:4441500 2.2 16.2 1.0 C33 A:4441500 2.4 16.5 1.0 F35 A:4441500 2.6 17.7 1.0 C26 A:4441500 2.9 17.6 1.0 C34 A:4441500 2.9 16.8 1.0 C27 A:4441500 3.0 19.7 1.0 F36 A:4441500 3.5 16.3 1.0 O42 A:4441500 3.7 14.9 1.0 C25 A:4441500 4.1 19.9 1.0 F37 A:4441500 4.1 17.9 1.0 CB A:PHE271 4.1 15.3 1.0 CE1 A:PHE268 4.2 17.3 1.0 C28 A:4441500 4.2 21.9 1.0 N A:THR272 4.2 14.0 1.0 OG1 A:THR272 4.3 13.6 1.0 C A:PHE271 4.3 14.6 1.0 CA A:THR272 4.3 13.5 1.0 O A:PHE271 4.5 14.9 1.0 CD1 A:PHE268 4.6 17.0 1.0 CD2 A:LEU345 4.7 29.3 1.0 CB A:THR272 4.7 13.4 1.0 CD2 A:PHE271 4.8 19.2 1.0 CA A:PHE271 4.9 15.5 1.0 CB A:ALA275 4.9 14.6 1.0 CZ A:PHE268 4.9 16.8 1.0 CG A:PHE271 5.0 17.1 1.0 O A:PHE268 5.0 18.5 1.0 C24 A:4441500 5.0 22.1 1.0

Fluorine binding site 8 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:16.2 occ:1.00 F40 A:4441500 0.0 16.2 1.0 C38 A:4441500 1.4 17.2 1.0 F41 A:4441500 2.2 16.2 1.0 F39 A:4441500 2.2 16.8 1.0 C33 A:4441500 2.4 16.5 1.0 C26 A:4441500 2.8 17.6 1.0 O42 A:4441500 2.9 14.9 1.0 C25 A:4441500 3.3 19.9 1.0 CB A:ALA275 3.5 14.6 1.0 CD1 A:LEU453 3.6 17.2 1.0 C27 A:4441500 3.7 19.7 1.0 C34 A:4441500 3.7 16.8 1.0 OG1 A:THR272 3.9 13.6 1.0 CA A:THR272 4.1 13.5 1.0 F35 A:4441500 4.1 17.7 1.0 F36 A:4441500 4.1 16.3 1.0 CZ3 A:TRP457 4.1 24.6 1.0 CD2 A:LEU449 4.3 23.3 1.0 C24 A:4441500 4.4 22.1 1.0 CB A:THR272 4.6 13.4 1.0 N A:THR272 4.6 14.0 1.0 O A:PHE271 4.6 14.9 1.0 C28 A:4441500 4.6 21.9 1.0 F37 A:4441500 4.7 17.9 1.0 C A:PHE271 4.8 14.6 1.0 CE3 A:TRP457 4.9 24.7 1.0 CG A:LEU453 4.9 18.6 1.0 CH2 A:TRP457 5.0 23.2 1.0 C23 A:4441500 5.0 24.0 1.0 O A:THR272 5.0 12.3 1.0

Fluorine binding site 9 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:16.2 occ:1.00 F41 A:4441500 0.0 16.2 1.0 C38 A:4441500 1.4 17.2 1.0 F39 A:4441500 2.1 16.8 1.0 F40 A:4441500 2.2 16.2 1.0 C33 A:4441500 2.5 16.5 1.0 F36 A:4441500 2.7 16.3 1.0 C34 A:4441500 2.9 16.8 1.0 O42 A:4441500 3.0 14.9 1.0 CD2 A:LEU449 3.2 23.3 1.0 F35 A:4441500 3.3 17.7 1.0 OG1 A:THR272 3.7 13.6 1.0 CE1 A:PHE268 3.7 17.3 1.0 C26 A:4441500 3.8 17.6 1.0 CZ A:PHE268 4.0 16.8 1.0 F37 A:4441500 4.2 17.9 1.0 CD1 A:LEU442 4.4 28.0 1.0 C27 A:4441500 4.5 19.7 1.0 CD1 A:LEU453 4.6 17.2 1.0 CB A:THR272 4.7 13.4 1.0 C25 A:4441500 4.7 19.9 1.0 CG A:LEU449 4.7 22.8 1.0 CD1 A:PHE268 4.8 17.0 1.0 CA A:THR272 4.8 13.5 1.0

Fluorine binding site 10 out of 36 in the Human Lxr Beta Hormone Receptor Complexed with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Lxr Beta Hormone Receptor Complexed with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2500 b:31.8 occ:1.00 F22 B:4442500 0.0 31.8 1.0 C19 B:4442500 1.3 31.9 1.0 F21 B:4442500 2.1 31.5 1.0 F20 B:4442500 2.1 32.0 1.0 C16 B:4442500 2.3 33.5 1.0 OG1 B:THR316 3.3 23.3 1.0 CD2 B:LEU313 3.4 18.7 1.0 CG2 B:THR316 3.5 22.8 1.0 CD1 B:ILE353 3.6 20.9 1.0 CG2 B:ILE353 3.7 19.9 1.0 CB B:THR316 3.7 22.3 1.0 N15 B:4442500 3.7 36.3 1.0 CG1 B:ILE353 3.8 19.8 1.0 CG B:LEU313 4.1 18.5 1.0 CA B:LEU313 4.4 18.4 1.0 CB B:ILE353 4.4 19.2 1.0 C23 B:4442500 4.5 29.6 1.0 CE2 B:PHE340 4.6 24.7 1.0 C28 B:4442500 4.8 25.4 1.0 O B:MET312 4.8 18.2 1.0 CB B:LEU313 4.8 17.9 1.0 CZ B:PHE349 4.9 19.7 1.0 S12 B:4442500 5.0 46.6 1.0 N B:LEU313 5.0 18.5 1.0 CZ B:PHE340 5.0 24.0 1.0

M.Farnegardh, T.Bonn, S.Sun, J.Ljunggren, H.Ahola, A.Wilhelmsson, J.-A.Gustafsson, M.Carlquist. The Three-Dimensional Structure of the Liver X Receptor Beta Reveals A Flexible Ligand-Binding Pocket That Can Accommodate Fundamentally Different Ligands. J.Biol.Chem. V. 278 38821 2003.
ISSN: ISSN 0021-9258
PubMed: 12819202
DOI: 10.1074/JBC.M304842200