Fluorine in PDB 5kya: Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core

The structure of Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core, PDB code: 5kya was solved by G.Chen, B.M.Mckeever, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.48 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.439, 101.089, 143.580, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24.9

The binding sites of Fluorine atom in the Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core (pdb code 5kya). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core, PDB code: 5kya:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:84.2 occ:1.00 F3 A:6Y4501 0.0 84.2 1.0 C21 A:6Y4501 1.3 85.4 1.0 F2 A:6Y4501 2.2 96.0 1.0 F1 A:6Y4501 2.2 85.8 1.0 C3 A:6Y4501 2.3 72.3 1.0 C2 A:6Y4501 2.9 67.0 1.0 C1 A:6Y4501 3.0 69.3 1.0 CD2 A:LEU345 3.0 46.8 1.0 N1 A:6Y4501 3.3 62.0 1.0 CE1 A:PHE268 3.6 48.4 1.0 CD1 A:LEU442 3.8 44.0 1.0 O1 A:6Y4501 4.1 68.3 1.0 C5 A:6Y4501 4.2 67.8 1.0 CZ A:PHE268 4.4 48.8 1.0 C4 A:6Y4501 4.4 58.0 1.0 CG A:LEU345 4.4 44.4 1.0 CD1 A:PHE268 4.5 45.4 1.0 CD2 A:LEU442 4.6 42.8 1.0 N2 A:6Y4501 4.7 59.6 1.0 CG A:LEU442 4.8 43.6 1.0 OG1 A:THR272 5.0 40.7 1.0

Fluorine binding site 2 out of 6 in the Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:85.8 occ:1.00 F1 A:6Y4501 0.0 85.8 1.0 C21 A:6Y4501 1.3 85.4 1.0 C3 A:6Y4501 2.2 72.3 1.0 F3 A:6Y4501 2.2 84.2 1.0 F2 A:6Y4501 2.2 96.0 1.0 C2 A:6Y4501 2.9 67.0 1.0 C1 A:6Y4501 3.1 69.3 1.0 N1 A:6Y4501 3.2 62.0 1.0 OG1 A:THR272 3.8 40.7 1.0 C5 A:6Y4501 4.1 67.8 1.0 CE1 A:PHE268 4.3 48.4 1.0 C4 A:6Y4501 4.3 58.0 1.0 CZ A:PHE268 4.4 48.8 1.0 CD1 A:LEU453 4.4 43.2 1.0 CD1 A:LEU442 4.4 44.0 1.0 O1 A:6Y4501 4.5 68.3 1.0 CG A:LEU449 4.5 56.9 1.0 N2 A:6Y4501 4.6 59.6 1.0 CZ3 A:TRP457 4.7 49.7 1.0 CD1 A:LEU449 4.8 69.1 1.0 CB A:THR272 4.8 41.2 1.0 CA A:THR272 4.8 40.7 1.0

Fluorine binding site 3 out of 6 in the Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:96.0 occ:1.00 F2 A:6Y4501 0.0 96.0 1.0 C21 A:6Y4501 1.3 85.4 1.0 F3 A:6Y4501 2.2 84.2 1.0 F1 A:6Y4501 2.2 85.8 1.0 C3 A:6Y4501 2.2 72.3 1.0 N1 A:6Y4501 2.4 62.0 1.0 OG1 A:THR272 3.5 40.7 1.0 C2 A:6Y4501 3.6 67.0 1.0 C4 A:6Y4501 3.8 58.0 1.0 CE1 A:PHE268 3.9 48.4 1.0 CD2 A:LEU345 4.0 46.8 1.0 N A:THR272 4.0 39.8 1.0 CB A:PHE271 4.1 40.7 1.0 CA A:THR272 4.1 40.7 1.0 C A:PHE271 4.3 42.3 1.0 CD1 A:PHE268 4.3 45.4 1.0 C1 A:6Y4501 4.4 69.3 1.0 CB A:THR272 4.4 41.2 1.0 CZ A:PHE268 4.6 48.8 1.0 O A:PHE268 4.6 40.4 1.0 C5 A:6Y4501 4.6 67.8 1.0 N3 A:6Y4501 4.7 50.5 1.0 O A:PHE271 4.7 42.9 1.0 N2 A:6Y4501 4.7 59.6 1.0 C6 A:6Y4501 4.8 44.2 1.0 CA A:PHE271 4.9 42.9 1.0 CD2 A:PHE271 5.0 43.7 1.0

Fluorine binding site 4 out of 6 in the Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core within 5.0Å range: probe atom residue distance (Å) B Occ E:F501 b:72.0 occ:1.00 F3 E:6Y4501 0.0 72.0 1.0 C21 E:6Y4501 1.3 67.3 1.0 F2 E:6Y4501 2.2 68.5 1.0 C3 E:6Y4501 2.2 60.9 1.0 F1 E:6Y4501 2.2 71.7 1.0 C2 E:6Y4501 2.8 56.4 1.0 C1 E:6Y4501 3.0 56.0 1.0 CD2 E:LEU345 3.1 38.1 1.0 N1 E:6Y4501 3.2 49.1 1.0 CE1 E:PHE268 3.7 37.9 1.0 CD1 E:LEU442 3.7 47.3 1.0 O1 E:6Y4501 3.9 65.2 1.0 C5 E:6Y4501 4.1 57.9 1.0 C4 E:6Y4501 4.3 46.3 1.0 CZ E:PHE268 4.4 38.2 1.0 CG E:LEU345 4.5 35.5 1.0 CD1 E:PHE268 4.5 37.7 1.0 CD2 E:LEU442 4.6 44.2 1.0 N2 E:6Y4501 4.6 55.0 1.0 CG E:LEU442 4.7 45.4 1.0 CD2 E:LEU449 4.8 45.6 1.0 OG1 E:THR272 5.0 42.1 1.0

Fluorine binding site 5 out of 6 in the Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core within 5.0Å range: probe atom residue distance (Å) B Occ E:F501 b:71.7 occ:1.00 F1 E:6Y4501 0.0 71.7 1.0 C21 E:6Y4501 1.3 67.3 1.0 C3 E:6Y4501 2.2 60.9 1.0 F3 E:6Y4501 2.2 72.0 1.0 F2 E:6Y4501 2.2 68.5 1.0 C2 E:6Y4501 2.9 56.4 1.0 C1 E:6Y4501 3.0 56.0 1.0 CD2 E:LEU449 3.2 45.6 1.0 N1 E:6Y4501 3.2 49.1 1.0 OG1 E:THR272 3.9 42.1 1.0 C5 E:6Y4501 4.1 57.9 1.0 C4 E:6Y4501 4.3 46.3 1.0 CD1 E:LEU442 4.3 47.3 1.0 CE1 E:PHE268 4.3 37.9 1.0 CD1 E:LEU453 4.3 36.9 1.0 CZ E:PHE268 4.4 38.2 1.0 O1 E:6Y4501 4.5 65.2 1.0 CZ3 E:TRP457 4.6 47.5 1.0 CG E:LEU449 4.6 44.3 1.0 N2 E:6Y4501 4.6 55.0 1.0 CA E:THR272 4.8 33.9 1.0 CB E:THR272 4.8 36.7 1.0 CD1 E:LEU449 4.9 45.9 1.0

Fluorine binding site 6 out of 6 in the Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6- Tetrahydropyrrolo[3,4-C]Pyrazole Core within 5.0Å range: probe atom residue distance (Å) B Occ E:F501 b:68.5 occ:1.00 F2 E:6Y4501 0.0 68.5 1.0 C21 E:6Y4501 1.3 67.3 1.0 C3 E:6Y4501 2.2 60.9 1.0 F3 E:6Y4501 2.2 72.0 1.0 F1 E:6Y4501 2.2 71.7 1.0 N1 E:6Y4501 2.3 49.1 1.0 OG1 E:THR272 3.5 42.1 1.0 C2 E:6Y4501 3.6 56.4 1.0 C4 E:6Y4501 3.6 46.3 1.0 N E:THR272 3.9 34.1 1.0 CE1 E:PHE268 4.0 37.9 1.0 CA E:THR272 4.0 33.9 1.0 CD2 E:LEU345 4.1 38.1 1.0 CB E:PHE271 4.1 32.5 1.0 C E:PHE271 4.2 35.2 1.0 C1 E:6Y4501 4.4 56.0 1.0 CB E:THR272 4.4 36.7 1.0 CD1 E:PHE268 4.4 37.7 1.0 N3 E:6Y4501 4.5 41.8 1.0 O E:PHE271 4.5 35.0 1.0 N2 E:6Y4501 4.5 55.0 1.0 C6 E:6Y4501 4.5 37.7 1.0 C5 E:6Y4501 4.6 57.9 1.0 CZ E:PHE268 4.6 38.2 1.0 O E:PHE268 4.7 40.6 1.0 CA E:PHE271 4.9 33.3 1.0

C.M.Tice, P.B.Noto, K.Y.Fan, W.Zhao, S.D.Lotesta, C.Dong, A.P.Marcus, Y.J.Zheng, G.Chen, Z.Wu, R.Van Orden, J.Zhou, Y.Bukhtiyarov, Y.Zhao, K.Lipinski, L.Howard, J.Guo, G.Kandpal, S.Meng, A.Hardy, P.Krosky, R.E.Gregg, K.Leftheris, B.M.Mckeever, S.B.Singh, D.Lala, G.M.Mcgeehan, L.Zhuang, D.A.Claremon. Brain Penetrant Liver X Receptor (Lxr) Modulators Based on A 2,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazole Core. Bioorg.Med.Chem.Lett. V. 26 5044 2016.
ISSN: ESSN 1464-3405
PubMed: 27599745
DOI: 10.1016/J.BMCL.2016.08.089