Structure of PDB 2hfp Chain A Binding Site BS03

Receptor Information
>2hfp Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPG
FVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKS
LRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKP
IEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQV
IKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDNSI
InChIInChI=1S/C30H23F3N2O4S/c1-39-23-16-14-21(15-17-23)27-25-12-5-6-13-26(25)35(19-20-8-7-9-22(18-20)30(31,32)33)28(27)29(36)34-40(37,38)24-10-3-2-4-11-24/h2-18H,19H2,1H3,(H,34,36)
InChIKeyBCPFCXDCWUXOGT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)c2c3ccccc3n(Cc4cccc(c4)C(F)(F)F)c2C(=O)N[S](=O)(=O)c5ccccc5
ACDLabs 10.04O=S(=O)(c1ccccc1)NC(=O)c3c(c2ccccc2n3Cc4cccc(c4)C(F)(F)F)c5ccc(OC)cc5
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c3ccccc3n(c2C(=O)NS(=O)(=O)c4ccccc4)Cc5cccc(c5)C(F)(F)F
FormulaC30 H23 F3 N2 O4 S
Name3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE
ChEMBLCHEMBL376627
DrugBank
ZINCZINC000001911737
PDB chain2hfp Chain A Residue 479 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hfp Design and synthesis of novel N-sulfonyl-2-indole carboxamides as potent PPAR-gamma binding agents with potential application to the treatment of osteoporosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C285 Q286 S289 H323 Y327 F360 F363 M364 K367 H449 L452 L453 Y473
Binding residue
(residue number reindexed from 1)		C80 Q81 S84 H118 Y122 F155 F158 M159 K162 H244 L247 L248 Y268
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3nM
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:2hfp, PDBe:2hfp, PDBj:2hfp
PDBsum2hfp
PubMed16919947
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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