5XMX

Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD

Summary for 5XMX

• Entry DOI: 10.2210/pdb5xmx/pdb
• Descriptor: Peroxisome proliferator-activated receptor delta, (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid (3 entities in total)
• Functional Keywords: ppardelta, inhibitor compound, transcription-inhibitor complex, transcription/inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Nucleus: Q03181
• Total number of polymer chains: 2
• Total formula weight: 63728.06

Authors

Lakshminarasimhan, A.,Rani, S.T.,Senaiar, R.S.,Krishnamurthy, N. (deposition date: 2017-05-16, release date: 2018-05-23, Last modification date: 2023-11-22)

Primary citation

Lagu, B.,Kluge, A.F.,Fredenburg, R.A.,Tozzo, E.,Senaiar, R.S.,Jaleel, M.,Panigrahi, S.K.,Tiwari, N.K.,Krishnamurthy, N.R.,Takahashi, T.,Patane, M.A.
Novel highly selective peroxisome proliferator-activated receptor delta (PPAR delta) modulators with pharmacokinetic properties suitable for once-daily oral dosing.
Bioorg. Med. Chem. Lett., 27:5230-5234, 2017

PubMed Abstract: Optimization of benzamide PPARδ modulator 1 led to (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-4-methylhex-4-enoic acid (18), a potent selective PPARδ modulator with significantly improved exposure in multiple species following oral administration.

PubMed: 29103972
DOI: 10.1016/j.bmcl.2017.10.037

Experimental method

X-RAY DIFFRACTION (2 Å)