Structure of PDB 2p4y Chain B Binding Site BS01

Receptor Information
>2p4y Chain B (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLRALAKHLYDSYIKSFPLTKAKARAILSPFVIYDMNSAIRIFQGCQFR
SVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDG
VLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFI
AVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQK
MTDLRQIVTEHVQLLHPLLQEIYKDLY
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 B 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 V339 I341 S342 M348 L353 M364
Binding residue
(residue number reindexed from 1)		F18 C47 R50 S51 A54 I58 M91 L92 V101 I103 S104 M110 L115 M126
Annotation score1
Binding affinityMOAD: Ki=0.001uM
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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