Structure of PDB 3v9v Chain A Binding Site BS02

Receptor Information
>3v9v Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDLY
Ligand information
Ligand ID21L
InChIInChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)38)28-22(36)13-23(40-3)27(29(28)42-24)31(39)33-15-19-12-17(9-10-25(37)41-4)11-18-7-5-6-8-20(18)19/h5-8,11-14,35-36H,9-10,15H2,1-4H3,(H,33,39)/t32-/m1/s1
InChIKeyBLDDPMYSIQFXOT-JGCGQSQUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OC)CCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
CACTVS 3.370COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1
OpenEye OEToolkits 1.7.6CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCC(=O)OC)OC)O)C)O
OpenEye OEToolkits 1.7.6CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCC(=O)OC)OC)O)C)O
CACTVS 3.370COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C]34C)O)c5ccccc5c1
FormulaC32 H29 N O9
Namemethyl 3-{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}propanoate
ChEMBLCHEMBL1945218
DrugBank
ZINCZINC000073198512
PDB chain3v9v 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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PDB3v9v Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R280 G284 C285 R288 H323 I326 Y327 L330 I341 M364 K367 H449
Binding residue
(residue number reindexed from 1)		R61 G65 C66 R69 H104 I107 Y108 L111 I122 M145 K148 H230
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:3v9v, PDBe:3v9v, PDBj:3v9v
PDBsum3v9v
PubMed22225641
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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