Structure of PDB 2p4y Chain A Binding Site BS01

Receptor Information
>2p4y Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTKSPFVIYDMNSIRIFQ
GCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASL
MNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSD
LAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFA
KLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDC03
InChIInChI=1S/C28H22ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15H,13H2,1-3H3,(H,35,36)/t15-/m1/s1
InChIKeySCDKVHCGNOYKFK-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2ccc(cc2n1Cc3cc(ccc3Cl)OC(C)C(=O)O)OC(F)(F)F)c4c5ccc(cc5on4)OC
ACDLabs 10.04O=C(O)C(Oc1cc(c(Cl)cc1)Cn5c2cc(OC(F)(F)F)ccc2c(c4noc3cc(OC)ccc34)c5C)C
CACTVS 3.341COc1ccc2c(onc2c3c(C)n(Cc4cc(O[C@H](C)C(O)=O)ccc4Cl)c5cc(OC(F)(F)F)ccc35)c1
OpenEye OEToolkits 1.5.0Cc1c(c2ccc(cc2n1Cc3cc(ccc3Cl)O[C@H](C)C(=O)O)OC(F)(F)F)c4c5ccc(cc5on4)OC
CACTVS 3.341COc1ccc2c(onc2c3c(C)n(Cc4cc(O[CH](C)C(O)=O)ccc4Cl)c5cc(OC(F)(F)F)ccc35)c1
FormulaC28 H22 Cl F3 N2 O6
Name(2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL)-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PHENOXY)PROPANOIC ACID
ChEMBL
DrugBank
ZINCZINC000003942601
PDB chain2p4y Chain A Residue 478 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p4y The differential interactions of peroxisome proliferator-activated receptor gamma ligands with Tyr473 is a physical basis for their unique biological activities.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		F226 C285 R288 S289 A292 I296 M329 L330 I341 S342 L353 F363 M364
Binding residue
(residue number reindexed from 1)		F22 C52 R55 S56 A59 I63 M96 L97 I108 S109 L120 F130 M131
Annotation score1
Binding affinityMOAD: Ki=0.001uM
PDBbind-CN: -logKd/Ki=9.00,Ki=1nM
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:2p4y, PDBe:2p4y, PDBj:2p4y
PDBsum2p4y
PubMed17940191
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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