Structure of PDB 3kmg Chain A Binding Site BS02

Receptor Information
>3kmg Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMG
EDKIKEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETMSLHP
LLQEIYKDL
Ligand information
Ligand ID538
InChIInChI=1S/C34H32N2O3/c1-4-31(26-10-6-5-7-11-26)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-24-14-16-25(17-15-24)28-12-8-9-13-29(28)34(38)39/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t31-/m0/s1
InChIKeyGAGNYMUXGIUCTR-HKBQPEDESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
CACTVS 3.352CC[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
OpenEye OEToolkits 1.7.0CC[C@@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C
OpenEye OEToolkits 1.7.0CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C
FormulaC34 H32 N2 O3
Name4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
ChEMBLCHEMBL1230353
DrugBank
ZINCZINC000044460346
PDB chain3kmg Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3kmg Synthesis and biological activities of novel indole derivatives as potent and selective PPAR-gamma modulators
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 Q286 R288 S289 H323 I326 Y327 L330 I341 S342 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F66 G68 C69 Q70 R72 S73 H107 I110 Y111 L114 I125 S126 F147 M148 H233 Y256
Annotation score1
Binding affinityBindingDB: EC50=0.8nM,IC50=8nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3kmg, PDBe:3kmg, PDBj:3kmg
PDBsum3kmg
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]