Fluorine in PDB 3kfc: Complex Structure of Lxr with An Agonist

The structure of Complex Structure of Lxr with An Agonist, PDB code: 3kfc was solved by A.Olland, R.C.Bernotas, R.Unwalla, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.993, 99.286, 174.962, 90.00, 90.00, 90.00
R / Rfree (%)	23.8 / 28.4

The binding sites of Fluorine atom in the Complex Structure of Lxr with An Agonist (pdb code 3kfc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Complex Structure of Lxr with An Agonist, PDB code: 3kfc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:18.8 occ:1.00 F1 A:61X1 0.0 18.8 1.0 C23 A:61X1 1.3 18.4 1.0 F3 A:61X1 2.1 20.6 1.0 F2 A:61X1 2.2 17.9 1.0 C22 A:61X1 2.4 19.0 1.0 N1 A:61X1 3.0 19.1 1.0 C17 A:61X1 3.1 19.2 1.0 NE2 A:HIS435 3.2 53.3 1.0 CZ3 A:TRP457 3.4 63.1 1.0 CE3 A:TRP457 3.4 63.5 1.0 C21 A:61X1 3.5 18.4 1.0 CG2 A:VAL439 3.6 64.9 1.0 CD2 A:LEU449 3.8 66.7 1.0 CE1 A:HIS435 4.1 53.2 1.0 CD2 A:HIS435 4.1 55.3 1.0 CD1 A:LEU449 4.1 66.7 1.0 C16 A:61X1 4.3 18.7 1.0 CH2 A:TRP457 4.4 63.3 1.0 C18 A:61X1 4.4 18.6 1.0 CD2 A:TRP457 4.5 63.0 1.0 CD1 A:LEU442 4.5 73.1 1.0 CG A:LEU449 4.5 67.5 1.0 C20 A:61X1 4.7 18.8 1.0 CB A:VAL439 4.8 65.3 1.0

Fluorine binding site 2 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:17.9 occ:1.00 F2 A:61X1 0.0 17.9 1.0 C23 A:61X1 1.3 18.4 1.0 F3 A:61X1 2.1 20.6 1.0 F1 A:61X1 2.2 18.8 1.0 C22 A:61X1 2.3 19.0 1.0 N1 A:61X1 2.8 19.1 1.0 C17 A:61X1 2.9 19.2 1.0 CG A:GLN438 3.3 61.8 1.0 C21 A:61X1 3.4 18.4 1.0 CD2 A:LEU345 3.5 56.8 1.0 NE2 A:HIS435 3.6 53.3 1.0 CD2 A:HIS435 3.7 55.3 1.0 C16 A:61X1 4.0 18.7 1.0 C18 A:61X1 4.2 18.6 1.0 CD A:GLN438 4.3 61.0 1.0 CD1 A:LEU442 4.3 73.1 1.0 CG2 A:VAL439 4.4 64.9 1.0 CB A:GLN438 4.4 62.5 1.0 CE2 A:PHE349 4.4 54.8 1.0 C20 A:61X1 4.6 18.8 1.0 CE1 A:HIS435 4.8 53.2 1.0 CD2 A:PHE349 4.8 55.4 1.0 CG A:LEU345 4.9 58.0 1.0 N A:VAL439 4.9 64.5 1.0 C19 A:61X1 4.9 18.8 1.0 OE1 A:GLN438 4.9 59.6 1.0 CG A:HIS435 5.0 56.2 1.0 C A:GLN438 5.0 63.6 1.0 NE2 A:GLN438 5.0 59.6 1.0 CZ3 A:TRP457 5.0 63.1 1.0

Fluorine binding site 3 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:20.6 occ:1.00 F3 A:61X1 0.0 20.6 1.0 C23 A:61X1 1.3 18.4 1.0 F2 A:61X1 2.1 17.9 1.0 F1 A:61X1 2.1 18.8 1.0 C22 A:61X1 2.4 19.0 1.0 C21 A:61X1 2.7 18.4 1.0 CD1 A:LEU442 3.0 73.1 1.0 C17 A:61X1 3.7 19.2 1.0 CD2 A:LEU449 3.7 66.7 1.0 CD2 A:LEU345 4.0 56.8 1.0 CE1 A:PHE268 4.0 57.4 1.0 C20 A:61X1 4.1 18.8 1.0 N1 A:61X1 4.1 19.1 1.0 CZ A:PHE268 4.1 57.6 1.0 CG A:LEU442 4.4 72.9 1.0 CG A:GLN438 4.5 61.8 1.0 CG A:LEU449 4.7 67.5 1.0 CG2 A:VAL439 4.7 64.9 1.0 CD2 A:LEU442 4.8 72.6 1.0 C18 A:61X1 4.8 18.6 1.0 CD1 A:LEU449 4.9 66.7 1.0 C19 A:61X1 5.0 18.8 1.0

Fluorine binding site 4 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:14.4 occ:1.00 F1 B:61X1 0.0 14.4 1.0 C23 B:61X1 1.4 14.9 1.0 F2 B:61X1 2.1 16.4 1.0 F3 B:61X1 2.2 14.0 1.0 C22 B:61X1 2.4 15.0 1.0 N1 B:61X1 2.9 15.1 1.0 C17 B:61X1 3.0 15.2 1.0 NE2 B:HIS435 3.2 56.4 1.0 CG1 B:VAL439 3.3 58.7 1.0 CZ3 B:TRP457 3.3 53.0 1.0 CE3 B:TRP457 3.4 52.2 1.0 C21 B:61X1 3.5 15.1 1.0 CD2 B:LEU449 3.6 55.3 1.0 CE1 B:HIS435 3.9 55.5 1.0 C16 B:61X1 4.1 14.8 1.0 CD2 B:HIS435 4.1 54.5 1.0 CD1 B:LEU449 4.3 55.2 1.0 CH2 B:TRP457 4.4 52.6 1.0 C18 B:61X1 4.4 15.3 1.0 CD2 B:TRP457 4.4 52.9 1.0 CG B:LEU449 4.5 55.6 1.0 CB B:VAL439 4.5 60.4 1.0 CD1 B:LEU442 4.5 63.7 1.0 C20 B:61X1 4.7 14.5 1.0 CA B:VAL439 5.0 60.4 1.0

Fluorine binding site 5 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:16.4 occ:1.00 F2 B:61X1 0.0 16.4 1.0 C23 B:61X1 1.4 14.9 1.0 F1 B:61X1 2.1 14.4 1.0 F3 B:61X1 2.2 14.0 1.0 C22 B:61X1 2.3 15.0 1.0 N1 B:61X1 2.8 15.1 1.0 C17 B:61X1 2.9 15.2 1.0 CG B:GLN438 3.3 57.8 1.0 C21 B:61X1 3.4 15.1 1.0 CD2 B:LEU345 3.6 58.5 1.0 NE2 B:HIS435 3.6 56.4 1.0 CD2 B:HIS435 3.9 54.5 1.0 CG1 B:VAL439 4.0 58.7 1.0 C16 B:61X1 4.0 14.8 1.0 CD B:GLN438 4.2 57.4 1.0 C18 B:61X1 4.2 15.3 1.0 CE2 B:PHE349 4.4 59.2 1.0 CB B:GLN438 4.5 58.3 1.0 C20 B:61X1 4.6 14.5 1.0 OE1 B:GLN438 4.7 57.5 1.0 CE1 B:HIS435 4.7 55.5 1.0 CD2 B:PHE349 4.8 57.0 1.0 CD1 B:LEU442 4.8 63.7 1.0 NE2 B:GLN438 4.8 55.8 1.0 CD2 B:LEU442 4.8 64.4 1.0 N B:VAL439 4.9 59.2 1.0 C19 B:61X1 4.9 15.2 1.0 C B:GLN438 4.9 59.0 1.0 CA B:VAL439 5.0 60.4 1.0

Fluorine binding site 6 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:14.0 occ:1.00 F3 B:61X1 0.0 14.0 1.0 C23 B:61X1 1.4 14.9 1.0 F2 B:61X1 2.2 16.4 1.0 F1 B:61X1 2.2 14.4 1.0 C22 B:61X1 2.4 15.0 1.0 C21 B:61X1 2.8 15.1 1.0 CD1 B:LEU442 3.1 63.7 1.0 CD2 B:LEU449 3.6 55.3 1.0 C17 B:61X1 3.7 15.2 1.0 CD2 B:LEU442 3.7 64.4 1.0 CG B:LEU442 3.8 64.7 1.0 CE1 B:PHE268 3.9 54.1 1.0 CZ B:PHE268 4.1 55.3 1.0 N1 B:61X1 4.1 15.1 1.0 C20 B:61X1 4.1 14.5 1.0 CD2 B:LEU345 4.3 58.5 1.0 CG1 B:VAL439 4.4 58.7 1.0 CG B:LEU449 4.5 55.6 1.0 CG B:GLN438 4.7 57.8 1.0 C18 B:61X1 4.8 15.3 1.0 CD1 B:LEU449 4.9 55.2 1.0 C19 B:61X1 5.0 15.2 1.0

Fluorine binding site 7 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:21.1 occ:1.00 F1 D:61X1 0.0 21.1 1.0 C23 D:61X1 1.4 20.4 1.0 F2 D:61X1 2.2 19.7 1.0 F3 D:61X1 2.2 20.6 1.0 C22 D:61X1 2.4 20.2 1.0 N1 D:61X1 2.8 20.1 1.0 C17 D:61X1 2.9 20.6 1.0 CG D:GLN438 3.3 67.4 1.0 C21 D:61X1 3.5 20.5 1.0 NE2 D:HIS435 3.7 64.4 1.0 CD2 D:LEU345 3.8 66.7 1.0 CD2 D:HIS435 3.8 64.6 1.0 C16 D:61X1 4.0 19.6 1.0 CD D:GLN438 4.2 67.3 1.0 C18 D:61X1 4.2 20.6 1.0 CD1 D:LEU442 4.3 77.4 1.0 CE2 D:PHE349 4.3 62.3 1.0 CB D:GLN438 4.4 67.7 1.0 NE2 D:GLN438 4.5 68.1 1.0 C20 D:61X1 4.6 20.2 1.0 CG1 D:VAL439 4.6 68.9 1.0 CD2 D:PHE349 4.7 60.6 1.0 C19 D:61X1 4.9 20.5 1.0 N D:VAL439 4.9 69.0 1.0 CE1 D:HIS435 4.9 64.4 1.0

Fluorine binding site 8 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:19.7 occ:1.00 F2 D:61X1 0.0 19.7 1.0 C23 D:61X1 1.4 20.4 1.0 F1 D:61X1 2.2 21.1 1.0 F3 D:61X1 2.2 20.6 1.0 C22 D:61X1 2.4 20.2 1.0 C21 D:61X1 2.7 20.5 1.0 CD1 D:LEU442 2.9 77.4 1.0 CD2 D:LEU449 3.4 75.7 1.0 C17 D:61X1 3.7 20.6 1.0 CE1 D:PHE268 4.1 60.6 1.0 N1 D:61X1 4.1 20.1 1.0 C20 D:61X1 4.1 20.2 1.0 CZ D:PHE268 4.2 61.7 1.0 CG D:LEU449 4.2 75.5 1.0 CG D:LEU442 4.2 76.7 1.0 CD1 D:LEU449 4.3 75.0 1.0 CD2 D:LEU345 4.3 66.7 1.0 CG D:GLN438 4.6 67.4 1.0 CD2 D:LEU442 4.7 77.1 1.0 C18 D:61X1 4.8 20.6 1.0 NE2 D:GLN438 4.8 68.1 1.0 C19 D:61X1 5.0 20.5 1.0

Fluorine binding site 9 out of 9 in the Complex Structure of Lxr with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Complex Structure of Lxr with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ D:F1 b:20.6 occ:1.00 F3 D:61X1 0.0 20.6 1.0 C23 D:61X1 1.4 20.4 1.0 F1 D:61X1 2.2 21.1 1.0 F2 D:61X1 2.2 19.7 1.0 C22 D:61X1 2.4 20.2 1.0 N1 D:61X1 2.9 20.1 1.0 C17 D:61X1 3.0 20.6 1.0 CZ3 D:TRP457 3.3 71.8 1.0 NE2 D:HIS435 3.3 64.4 1.0 CE3 D:TRP457 3.4 72.3 1.0 C21 D:61X1 3.5 20.5 1.0 CD2 D:LEU449 3.7 75.7 1.0 CD1 D:LEU449 3.9 75.0 1.0 C16 D:61X1 4.1 19.6 1.0 CD2 D:HIS435 4.1 64.6 1.0 CG1 D:VAL439 4.2 68.9 1.0 CE1 D:HIS435 4.3 64.4 1.0 CH2 D:TRP457 4.3 72.2 1.0 C18 D:61X1 4.3 20.6 1.0 CG D:LEU449 4.4 75.5 1.0 CD2 D:TRP457 4.5 72.3 1.0 CD1 D:LEU442 4.6 77.4 1.0 C20 D:61X1 4.7 20.2 1.0 CB D:VAL439 4.8 70.0 1.0 C19 D:61X1 5.0 20.5 1.0

R.C.Bernotas, R.R.Singhaus, D.H.Kaufman, J.M.Travins, J.W.Ullrich, R.Unwalla, E.Quinet, M.Evans, P.Nambi, A.Olland, B.Kauppi, A.Wilhelmsson, A.Goos-Nilsson, J.Wrobel. 4-(3-Aryloxyaryl)Quinoline Sulfones Are Potent Liver X Receptor Agonists. Bioorg.Med.Chem.Lett. V. 20 209 2010.
ISSN: ISSN 0960-894X
PubMed: 19932617
DOI: 10.1016/J.BMCL.2009.10.132