Structure of PDB 4r6s Chain B Binding Site BS01

Receptor Information
>4r6s Chain B (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKKSPFVIYDMNSLMMGE
DKIKFKHIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVFEHVQLLQVIKKTETHPLLQ
EIYK
Ligand information
Ligand ID3K2
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-/m1/s1
InChIKeyIIJDFXNUWZTHIM-OAQYLSRUSA-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)N[C@H](C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C
CACTVS 3.385C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O
CACTVS 3.385C[CH](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-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
ChEMBLCHEMBL3695811
DrugBank
ZINCZINC000169339857
PDB chain4r6s Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r6s Pharmacological repression of PPAR gamma promotes osteogenesis.
Resolution2.301 Å
Binding residue
(original residue number in PDB)		I281 F282 C285 Q286 R288 S289 H323 I326 Y327 L330 I341 S342 H449 L453
Binding residue
(residue number reindexed from 1)		I65 F66 C69 Q70 R72 S73 H107 I110 Y111 L114 I125 S126 H233 L237
Annotation score1
Binding affinityBindingDB: EC50=503nM,IC50=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:4r6s, PDBe:4r6s, PDBj:4r6s
PDBsum4r6s
PubMed26068133
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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