Structure of PDB 3b1m Chain A Binding Site BS02

Receptor Information
>3b1m Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYKDLY
Ligand information
Ligand IDKRC
InChIInChI=1S/C30H27NO7/c1-5-16-10-11-17-8-6-7-9-18(17)19(16)14-31-29(36)25-22(37-4)12-21(34)26-27(25)38-23-13-20(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
InChIKeyCCHJJXMWNNECOU-SSEXGKCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCc1ccc2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)[C@@]45C)C(=O)C)O)O)OC
ACDLabs 12.01O=C(NCc2c1ccccc1ccc2CC)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
OpenEye OEToolkits 1.7.2CCc1ccc2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C45C)C(=O)C)O)O)OC
CACTVS 3.370CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C@@]45C)O
CACTVS 3.370CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C]45C)O
FormulaC30 H27 N O7
Name(9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
ChEMBLCHEMBL2042803
DrugBank
ZINCZINC000101510955
PDB chain3b1m Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b1m Pharmacology and in Vitro Profiling of a Novel Peroxisome Proliferator-Activated Receptor gamma Ligand, Cerco-A
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G284 C285 F287 R288 S289 L330 M334 I341 L353 M364 K367
Binding residue
(residue number reindexed from 1)		G67 C68 F70 R71 S72 L113 M117 I124 L136 M147 K150
Annotation score1
Binding affinityMOAD: Ki=3.3nM
PDBbind-CN: -logKd/Ki=8.48,Ki=3.3nM
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:3b1m, PDBe:3b1m, PDBj:3b1m
PDBsum3b1m
PubMed21720019
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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