Structure of PDB 7f80 Chain B Binding Site BS01

Receptor Information

>7f80 Chain B (length=254) Species: 9606 (Homo sapiens)

DLKAFSKHIYNAYLKNFNMTKKKARSILTPFVIHDIETLWQAEKGLVWGL
PPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYG
VHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFA
VKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHL
QANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQE
IYKD

Ligand information

• Ligand ID: 1KF
• InChI: InChI=1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1
• InChIKey: FMOPHFSPINWSOV-QGZVFWFLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cnc(n1Cc2ccccc2OCCC[C@@H](C)CC(=O)O)c3ccc(cc3)C(F)(F)F
  CACTVS 3.385: C[C@H](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
  CACTVS 3.385: C[CH](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
  OpenEye OEToolkits 2.0.7: Cc1cnc(n1Cc2ccccc2OCCCC(C)CC(=O)O)c3ccc(cc3)C(F)(F)F
• Formula: C25 H27 F3 N2 O3
• Name: (3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
• ChEMBL: CHEMBL5095171
• DrugBank: DB16906
• PDB chain: 7f80 Chain B Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7f80 Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): W228 F246 C249 Q250 T252 T253 H287 L294 L303 V305 I327 I328 K331 H413 Y437
• Binding residue (residue number reindexed from 1): W48 F61 C64 Q65 T67 T68 H102 L109 L118 V120 I142 I143 K146 H228 Y252
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0004879 nuclear receptor activity

Biological Process

• GO:0006355 regulation of DNA-templated transcription

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:7f80, PDBe:7f80, PDBj:7f80
• PDBsum: 7f80
• UniProt: Q03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)