Structure of PDB 3h0a Chain D Binding Site BS02

Receptor Information
>3h0a Chain D (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKIKQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETD
MSLHPLLQEIYKDLY
Ligand information
Ligand IDD30
InChIInChI=1S/C31H29F3O5S/c1-2-3-6-17-37-27-18-21(19-38-23-12-10-22(11-13-23)31(32,33)34)9-15-29(27)40-28-16-14-26(39-20-30(35)36)24-7-4-5-8-25(24)28/h9-16,18H,2,4-5,7-8,17,19-20H2,1H3,(H,35,36)
InChIKeySIHDSSYICQEWRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)O)COc4ccc(cc4)C(F)(F)F
ACDLabs 10.04FC(F)(F)c4ccc(OCc3ccc(Sc1c2c(c(OCC(=O)O)cc1)CCCC2)c(OCC#CCC)c3)cc4
CACTVS 3.341CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34
FormulaC31 H29 F3 O5 S
Name[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
ChEMBLCHEMBL501440
DrugBank
ZINCZINC000042804868
PDB chain3h0a Chain D Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h0a Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L255 E259 R280 I281 G284 C285 R288 L330 L333 L340 I341 E343 L353 M364
Binding residue
(residue number reindexed from 1)		L50 E54 R68 I69 G72 C73 R76 L118 L121 L128 I129 E131 L141 M152
Annotation score1
Binding affinityMOAD: Ki=0.033uM
PDBbind-CN: -logKd/Ki=7.48,Ki=33nM
BindingDB: EC50=160nM,Ki=33nM
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3h0a, PDBe:3h0a, PDBj:3h0a
PDBsum3h0a
PubMed19464171
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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