Structure of PDB 3lmp Chain A Binding Site BS02

Receptor Information
>3lmp Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDM
SLHPLLQEIYKDLY
Ligand information
Ligand IDCEK
InChIInChI=1S/C28H23NO7/c1-14(30)22-18(31)12-21-28(2,26(22)33)24-19(32)11-20(35-3)23(25(24)36-21)27(34)29-13-16-9-6-8-15-7-4-5-10-17(15)16/h4-12,31-32H,13H2,1-3H3,(H,29,34)/t28-/m1/s1
InChIKeyGHOGOLYMMHFNIT-MUUNZHRXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O
CACTVS 3.352COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C(=O)NCc4cccc5ccccc45
OpenEye OEToolkits 1.7.0CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O
CACTVS 3.352COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cccc5ccccc45
FormulaC28 H23 N O7
Name(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide;
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carbox amide
ChEMBLCHEMBL1231733
DrugBank
ZINCZINC000034985333
PDB chain3lmp Chain A Residue 23 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lmp Discovery of a novel selective PPARgamma modulator from (-)-Cercosporamide derivatives
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I262 K263 G284 C285 F287 R288 S289 L330 I341 L353 M364 K367
Binding residue
(residue number reindexed from 1)		I56 K57 G71 C72 F74 R75 S76 L117 I128 L140 M151 K154
Annotation score1
Binding affinityMOAD: Ki=14nM
PDBbind-CN: -logKd/Ki=6.21,IC50=0.62uM
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:3lmp, PDBe:3lmp, PDBj:3lmp
PDBsum3lmp
PubMed20219371
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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