Structure of PDB 3v9y Chain A Binding Site BS02

Receptor Information
>3v9y Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDLY
Ligand information
Ligand ID24L
InChIInChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)39)28-22(36)13-23(41-3)27(29(28)42-24)31(40)33-15-19-12-17(7-6-10-25(37)38)11-18-8-4-5-9-20(18)19/h4-5,8-9,11-14,35-36H,6-7,10,15H2,1-3H3,(H,33,40)(H,37,38)/t32-/m1/s1
InChIKeyAIBZQPUCRUZLOJ-JGCGQSQUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cc(CCCC(O)=O)cc5ccccc45
CACTVS 3.370COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C(=O)NCc4cc(CCCC(O)=O)cc5ccccc45
ACDLabs 12.01O=C(O)CCCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
OpenEye OEToolkits 1.7.6CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCCC(=O)O)OC)O)C)O
OpenEye OEToolkits 1.7.6CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCCC(=O)O)OC)O)C)O
FormulaC32 H29 N O9
Name4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid
ChEMBLCHEMBL1945221
DrugBank
ZINCZINC000082154050
PDB chain3v9y Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v9y Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I262 K263 R280 G284 C285 F287 R288 S289 H323 L330 I341 M348 L353 F363 M364 K367 H449 Y473
Binding residue
(residue number reindexed from 1)		I56 K57 R64 G68 C69 F71 R72 S73 H107 L114 I125 M132 L137 F147 M148 K151 H233 Y257
Annotation score1
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:3v9y, PDBe:3v9y, PDBj:3v9y
PDBsum3v9y
PubMed22225641
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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