Structure of PDB 5dwl Chain A Binding Site BS02

Receptor Information
>5dwl Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIKFKHITPLQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand ID3JX
InChIInChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1
InChIKeyIIJDFXNUWZTHIM-NRFANRHFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C
CACTVS 3.385C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O
CACTVS 3.385C[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O
FormulaC33 H29 N3 O5
Name4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
ChEMBLCHEMBL3348830
DrugBank
ZINCZINC000072317015
PDB chain5dwl Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dwl Human PPARgamma ligand binding dmain in complex with SR1664
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I262 P269 L270 R280 G284 C285 F287 R288 S289 A292 I326 I341 S342
Binding residue
(residue number reindexed from 1)		I58 P65 L66 R74 G78 C79 F81 R82 S83 A86 I120 I135 S136
Annotation score1
Binding affinityBindingDB: IC50=80nM,EC50=4288nM
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:5dwl, PDBe:5dwl, PDBj:5dwl
PDBsum5dwl
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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