Structure of PDB 2q59 Chain A Binding Site BS01

Receptor Information
>2q59 Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKY
GVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEF
AVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQ
LKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQ
EIYKD
Ligand information
Ligand ID240
InChIInChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyBWTOBMCYVACNJZ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[CH](C)C(O)=O)c4cc(OC(F)(F)F)ccc24
CACTVS 3.341COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(O)=O)c4cc(OC(F)(F)F)ccc24
ACDLabs 10.04O=C(O)C(Oc1ccccc1Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4OC(C)C(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4O[C@@H](C)C(=O)O
FormulaC28 H24 F3 N O6
Name(2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID;
MRL20
ChEMBLCHEMBL181937
DrugBank
ZINCZINC000001551625
PDB chain2q59 Chain A Residue 5001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q59 Partial Agonists Activate PPARgamma Using a Helix 12 Independent Mechanism
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 A292 H323 Y327 M329 L330 L333 V339 H449 Y473
Binding residue
(residue number reindexed from 1)		C65 R68 S69 A72 H103 Y107 M109 L110 L113 V119 H229 Y253
Annotation score1
Binding affinityBindingDB: IC50=1nM,EC50=2.0nM
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:2q59, PDBe:2q59, PDBj:2q59
PDBsum2q59
PubMed17937915
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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