Fluorine in PDB 5hjp: Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease

The structure of Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease, PDB code: 5hjp was solved by G.Parthasarathy, D.Klein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.70 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.770, 106.028, 139.818, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 28.3

The structure of Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease (pdb code 5hjp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease, PDB code: 5hjp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:60.3 occ:1.00 F2 B:668501 0.0 60.3 1.0 C24 B:668501 1.3 60.5 1.0 F1 B:668501 2.1 63.9 1.0 F B:668501 2.1 60.3 1.0 C3 B:668501 2.4 56.7 1.0 O B:668501 2.6 59.1 1.0 C2 B:668501 2.9 51.9 1.0 C1 B:668501 3.1 51.0 1.0 CD1 B:LEU442 3.1 31.5 1.0 C4 B:668501 3.7 55.2 1.0 CD2 B:LEU442 3.7 32.1 1.0 CG B:LEU442 3.8 32.0 1.0 CE1 B:PHE268 3.9 33.3 1.0 O1 B:668501 4.3 55.3 1.0 C B:668501 4.5 47.6 1.0 CZ B:PHE268 4.5 33.3 1.0 N B:668501 4.5 53.0 1.0 CD1 B:LEU345 4.6 39.6 1.0 CG B:GLN438 4.6 33.9 1.0 CG B:LEU345 4.6 39.7 1.0 C5 B:668501 4.8 51.0 1.0 CD1 B:PHE268 4.8 33.3 1.0 CD B:GLN438 4.8 34.2 1.0 NE2 B:GLN438 4.9 34.4 1.0

Fluorine binding site 2 out of 6 in the Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:60.3 occ:1.00 F B:668501 0.0 60.3 1.0 C24 B:668501 1.3 60.5 1.0 F1 B:668501 2.1 63.9 1.0 F2 B:668501 2.1 60.3 1.0 C3 B:668501 2.4 56.7 1.0 C4 B:668501 2.7 55.2 1.0 O B:668501 2.8 59.1 1.0 O1 B:668501 3.1 55.3 1.0 CG B:GLN438 3.2 33.9 1.0 N B:668501 3.4 53.0 1.0 C1 B:668501 3.8 51.0 1.0 CD B:GLN438 3.9 34.2 1.0 C5 B:668501 4.1 51.0 1.0 CE2 B:PHE349 4.1 38.6 1.0 CD1 B:LEU442 4.2 31.5 1.0 CG B:LEU345 4.2 39.7 1.0 CD2 B:PHE349 4.4 38.9 1.0 C2 B:668501 4.4 51.9 1.0 C9 B:668501 4.4 50.8 1.0 OE1 B:GLN438 4.4 34.7 1.0 NE2 B:HIS435 4.4 31.9 1.0 CD2 B:LEU345 4.5 39.4 1.0 CB B:GLN438 4.5 33.7 1.0 CD2 B:HIS435 4.5 32.5 1.0 NE2 B:GLN438 4.5 34.4 1.0 CG B:LEU442 4.7 32.0 1.0 CD1 B:LEU345 4.8 39.6 1.0 CD2 B:LEU442 4.9 32.1 1.0 C B:668501 4.9 47.6 1.0

Fluorine binding site 3 out of 6 in the Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:63.9 occ:1.00 F1 B:668501 0.0 63.9 1.0 C24 B:668501 1.3 60.5 1.0 F B:668501 2.1 60.3 1.0 F2 B:668501 2.1 60.3 1.0 C3 B:668501 2.4 56.7 1.0 C4 B:668501 3.0 55.2 1.0 C1 B:668501 3.0 51.0 1.0 C5 B:668501 3.0 51.0 1.0 CD1 B:LEU345 3.0 39.6 1.0 CG B:LEU345 3.0 39.7 1.0 N B:668501 3.1 53.0 1.0 CD2 B:LEU345 3.4 39.4 1.0 C2 B:668501 3.4 51.9 1.0 O B:668501 3.5 59.1 1.0 O1 B:668501 4.0 55.3 1.0 C6 B:668501 4.4 48.4 1.0 CB B:LEU345 4.4 39.6 1.0 C9 B:668501 4.4 50.8 1.0 C B:668501 4.4 47.6 1.0 CG B:GLN438 4.8 33.9 1.0 CA B:LEU345 4.8 40.0 1.0 CE2 B:PHE349 4.9 38.6 1.0 CD B:GLN438 4.9 34.2 1.0 CD2 B:PHE271 5.0 37.7 1.0

Fluorine binding site 4 out of 6 in the Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:52.3 occ:1.00 F2 D:668501 0.0 52.3 1.0 C24 D:668501 1.3 53.2 1.0 F1 D:668501 2.1 52.1 1.0 F D:668501 2.1 55.7 1.0 C3 D:668501 2.4 53.2 1.0 C1 D:668501 2.8 53.1 1.0 C2 D:668501 2.9 53.1 1.0 O D:668501 3.2 54.9 1.0 C4 D:668501 3.5 49.3 1.0 CD1 D:LEU345 3.6 32.8 1.0 CG D:LEU345 3.9 33.0 1.0 CE1 D:PHE268 4.0 38.5 1.0 N D:668501 4.1 46.3 1.0 CD1 D:LEU442 4.2 28.8 1.0 C5 D:668501 4.2 44.4 1.0 CD2 D:LEU442 4.2 27.9 1.0 C D:668501 4.3 52.2 1.0 O1 D:668501 4.3 49.3 1.0 CD1 D:PHE268 4.6 38.9 1.0 CG D:GLN438 4.6 32.3 1.0 CD2 D:LEU345 4.6 32.3 1.0 CG D:LEU442 4.8 28.5 1.0 CD D:GLN438 4.8 34.0 1.0 O D:GLY344 4.9 38.0 1.0 CZ D:PHE268 4.9 38.5 1.0

Fluorine binding site 5 out of 6 in the Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:55.7 occ:1.00 F D:668501 0.0 55.7 1.0 C24 D:668501 1.3 53.2 1.0 F1 D:668501 2.1 52.1 1.0 F2 D:668501 2.1 52.3 1.0 C3 D:668501 2.4 53.2 1.0 O D:668501 2.4 54.9 1.0 CD1 D:LEU442 3.1 28.8 1.0 C4 D:668501 3.2 49.3 1.0 CG D:GLN438 3.3 32.3 1.0 O1 D:668501 3.4 49.3 1.0 C1 D:668501 3.6 53.1 1.0 C2 D:668501 3.9 53.1 1.0 CG D:LEU442 3.9 28.5 1.0 CD2 D:LEU442 4.1 27.9 1.0 CD D:GLN438 4.1 34.0 1.0 N D:668501 4.2 46.3 1.0 CB D:GLN438 4.5 31.8 1.0 NE2 D:GLN438 4.6 33.9 1.0 NE2 D:HIS435 4.6 27.3 1.0 CD2 D:HIS435 4.7 27.4 1.0 CE2 D:PHE349 4.7 32.7 1.0 OE1 D:GLN438 4.8 34.9 1.0 C D:668501 4.9 52.2 1.0 C5 D:668501 4.9 44.4 1.0 C D:GLN438 5.0 30.1 1.0 O D:GLN438 5.0 29.9 1.0

Fluorine binding site 6 out of 6 in the Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Identification of Lxrbeta Selective Agonists For the Treatment of Alzheimer'S Disease within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:52.1 occ:1.00 F1 D:668501 0.0 52.1 1.0 C24 D:668501 1.3 53.2 1.0 F D:668501 2.1 55.7 1.0 F2 D:668501 2.1 52.3 1.0 C3 D:668501 2.4 53.2 1.0 C4 D:668501 2.5 49.3 1.0 N D:668501 2.8 46.3 1.0 O1 D:668501 3.2 49.3 1.0 C5 D:668501 3.2 44.4 1.0 CE2 D:PHE349 3.3 32.7 1.0 O D:668501 3.4 54.9 1.0 CG D:LEU345 3.4 33.0 1.0 C1 D:668501 3.5 53.1 1.0 CD2 D:LEU345 3.6 32.3 1.0 CG D:GLN438 3.8 32.3 1.0 CD2 D:PHE349 3.8 32.6 1.0 CD1 D:LEU345 3.8 32.8 1.0 C9 D:668501 3.9 44.1 1.0 CD D:GLN438 4.2 34.0 1.0 OE1 D:GLN438 4.3 34.9 1.0 C2 D:668501 4.4 53.1 1.0 CZ D:PHE349 4.5 32.7 1.0 C D:668501 4.7 52.2 1.0 C6 D:668501 4.7 42.6 1.0 CB D:LEU345 4.8 33.4 1.0 CD2 D:HIS435 4.8 27.4 1.0 NE2 D:HIS435 5.0 27.3 1.0

S.J.Stachel, C.Zerbinatti, M.T.Rudd, M.Cosden, S.Suon, K.K.Nanda, K.Wessner, J.Dimuzio, J.Maxwell, Z.Wu, J.M.Uslaner, M.S.Michener, P.Szczerba, E.Brnardic, V.Rada, Y.Kim, R.Meissner, P.Wuelfing, Y.Yuan, J.Ballard, M.Holahan, D.J.Klein, J.Lu, X.Fradera, G.Parthasarathy, V.N.Uebele, Z.Chen, Y.Li, J.Li, A.J.Cooke, D.J.Bennett, M.T.Bilodeau, J.Renger. Identification and in Vivo Evaluation of Liver X Receptor Beta-Selective Agonists For the Potential Treatment of Alzheimer'S Disease. J.Med.Chem. V. 59 3489 2016.
ISSN: ISSN 0022-2623
PubMed: 27011007
DOI: 10.1021/ACS.JMEDCHEM.6B00176