Structure of PDB 3v9t Chain A Binding Site BS02

Receptor Information
>3v9t 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]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETSLHPL
LQEIYKDL
Ligand information
Ligand ID17L
InChIInChI=1S/C30H27NO8/c1-5-38-18-10-16-8-6-7-9-19(16)17(11-18)14-31-29(36)25-22(37-4)12-21(34)26-27(25)39-23-13-20(33)24(15(2)32)28(35)30(23,26)3/h6-13,33-34H,5,14H2,1-4H3,(H,31,36)/t30-/m1/s1
InChIKeyYMVHWNQNRJLTTN-SSEXGKCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C]34C)O)c5ccccc5c1
OpenEye OEToolkits 1.7.6CCOc1cc2ccccc2c(c1)CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)[C@@]45C)C(=O)C)O)O)OC
CACTVS 3.370CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1
OpenEye OEToolkits 1.7.6CCOc1cc2ccccc2c(c1)CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C45C)C(=O)C)O)O)OC
ACDLabs 12.01O=C(NCc2c1ccccc1cc(OCC)c2)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
FormulaC30 H27 N O8
Name(9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
ChEMBLCHEMBL1945215
DrugBank
ZINCZINC000101468112
PDB chain3v9t 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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PDB3v9t Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G284 C285 R288 S289 L330 I341 L353 M364 K367
Binding residue
(residue number reindexed from 1)		G68 C69 R72 S73 L114 I125 L137 M148 K151
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:3v9t, PDBe:3v9t, PDBj:3v9t
PDBsum3v9t
PubMed22225641
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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