Structure of PDB 4r2u Chain A Binding Site BS01

Receptor Information
>4r2u 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]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGTDKSPFVIYDMNSLM
MGEDKIKSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDL
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 chain4r2u Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4r2u Pharmacological repression of PPAR gamma promotes osteogenesis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 Q286 R288 S289 H323 I326 Y327 L330 I341 S342 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F66 G68 C69 Q70 R72 S73 H107 I110 Y111 L114 I125 S126 M148 H233 Y257
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:4r2u, PDBe:4r2u, PDBj:4r2u
PDBsum4r2u
PubMed26068133
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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